Pushing back the boundaries for the atomistic simulation of electronic and ionic transport processes

Professor Jochen Blumberger, UCL.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 19 March 2025, 14:30-15:30

The (other) Big Bang Theory: Predicting Impact Sensitivities for Energetic Materials

Professor Carole Morrison, University of Edinburgh.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 12 March 2025, 14:30-15:30

g-xTB: DFT accuracy at tight-binding speed

Professor Stefan Grimme, University of Bonn.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 05 March 2025, 14:30-15:30

Unraveling Water’s Behavior in Anisotropic Environments

Dr Yair Litman, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 19 February 2025, 14:30-15:30

Functional interfaces in UHV and in water : recent insights from ab initio

Professor Marie-Laure Bocquet, Ecole Normale Supérieure.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 12 February 2025, 14:30-15:30

Modelling Excited State Processes in Molecular Crystals

Dr Rachel Crespo-Otero, University College London.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 05 February 2025, 14:30-15:30

Halogenation Site-Selectivity Prediction Just Got Faster

Henrique Magri Marçon, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 29 January 2025, 15:00-15:30

NMR Prediction Uncertainty Enables DFT-Free Structural Confirmation

Ruslan Kotlyarov, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 29 January 2025, 14:30-15:00

Water Tales in Nanoscale Environments

Dr Damian Scherlis, University of Buenos Aires.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 04 December 2024, 14:30-15:30

Novel Approaches to Unravel the Nature of On-Water Catalysis

Professor Thomas D. Kühne, CASUS Helmholtz-Zentrum Dresden-Rossendorf.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 27 November 2024, 15:00-16:00

Colloidal Quasicrystals: How Entropy can lead to Forbidden Symmetries

Dr Laura Filion, University of Utrecht.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 20 November 2024, 14:30-15:30

From Darcy to the Nanoscale: How Emerging Contaminants Challenge Existing Modeling Approaches in Contaminant Hydrology

Dr Kaveh Sookhak Lari, CSIRO.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 13 November 2024, 14:30-15:30

Biomolecular Condensates Through a Computational Microscope

Zoom: https://cam-ac-uk.zoom.us/j/88371879047?pwd=vhtVw2UZOqP1euo1PGZsG6oZdOa84I.1

Maria Julia Maristany, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 06 November 2024, 14:30-15:30

Pushing Time Boundaries with Machine Learning Potentials

via Zoom only

Professor Marialore Sulpizi, Ruhr University Bochum.

Zoom link: https://cam-ac-uk.zoom.us/j/84563697086?pwd=CxsjV49w2i3aXVJ1NaB7blbUjKI4gE.1.

Wednesday 30 October 2024, 14:30-15:30

When the loss is not enough: misspecification uncertainty in atomic simulations

Dr Thomas Swinburne, Centre Interdisciplinaire de Nanoscience de Marseille, CNRS.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 23 October 2024, 14:30-15:30

Translational Eigenstates of Noble Gas Endofullerenes

Kripa Panchagnula, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 16 October 2024, 14:30-15:30

Finding the Needle in the Haystack: Machine Learning for Rare Event Simulations

Professor Christoph Dellago, University of Vienna.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 22 May 2024, 14:30-15:30

Bridging Length Scales in Electrolyte Transport Theory via the Onsager Framework

Dr Kara Fong, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 15 May 2024, 14:30-15:30

Computational Models of Complex Membranes For Drug Delivery

Dr Christian Jorgensen, University of Portsmouth.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 08 May 2024, 14:30-15:30

Sequence-Based Determinants of Aggregation within Protein Condensates

Professor Monika Fuxreiter, University of Padova.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 01 May 2024, 14:30-15:30

Organic/Inorganic Hybrid Materials: Where Physics Meets Chemistry

Professor Claudia Draxl, Humboldt University of Berlin.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 24 April 2024, 14:30-15:30

Collective Dynamics in Non-Equilibrium Fluids

Professor Robert Jack, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 06 March 2024, 14:30-15:30

Correlation and Collaboration: using model results to design functionals

Professor Lucia Reining, ETSF Palaiseau.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 28 February 2024, 14:30-15:30

Liquid Water at Coupled Cluster Accuracy

Professor Dominik Marx, Ruhr-University Bochum.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 21 February 2024, 14:30-15:30

Foundation Models for Materials Chemistry

Professor Gábor Csanyi, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 14 February 2024, 14:30-15:30

London Dispersion in Density-Functional Theory and the Exchange-Hole Dipole Moment Model

A joint Lennard-Jones Centre talk

Professor Erin Johnson, Dalhousie University.

Pfizer Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 07 February 2024, 15:30-16:30

All-atom simulations of DNA in complex 3D arrangements

Dr Agnes Noy, University of York.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 24 January 2024, 14:30-15:30

Artificial chemistries: From designing matter to mimicking life



Dr Zorana Zeravcic, ESPCI Paris PSL Research University.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 17 January 2024, 14:30-15:30

Magnetism in 2D materials

Professor Biplab Sanyal, Uppsala University.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 29 November 2023, 14:30-15:30

Making Sense of Electrical Noise by Simulating Electrolyte Solutions

Professor Benjamin Rotenberg, Sorbonne University.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 22 November 2023, 14:30-15:30

Uncovering Molecular Transport Mechanisms by Counting with Colloids

Professor Alice Thorneywork, University of Oxford.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 15 November 2023, 14:30-15:30

Solvation Across Length Scales: A Classical Density Functional Theory

1st Year PhD Report

Anna Bui, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 08 November 2023, 15:00-15:30

Path Integral Approaches to Spin-Phonon Coupled Systems

1st Year PhD Report

Ilija Srpak, University of Cambridge and Max Planck Institute.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 08 November 2023, 14:30-15:00

Fifty Years Simulating Water and Electrolyte Solutions : Where Are We?

Professor Carlos Vega de las Heras, University Complutense of Madrid.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 01 November 2023, 14:30-15:30

From Computational Chemistry to Computational Microbiology: A Few Successes and Many Challenges

Professor Syma Khalid, University of Oxford.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 25 October 2023, 14:30-15:30

Relativistic QED developments for atomic and molecular bound state computations

Dr Edit Mátyus, ELTE Faculty of Science, Budapest.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 18 October 2023, 14:30-15:30

Learning from molecular dynamics trajectory ensembles

Professor Peter Bolhuis, University of Amsterdam.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 11 October 2023, 14:30-15:30

Developing Hybrid Quantum Monte Carlo Algorithms for Low Quantum Overheads and Improved Noise Resilience

Dr Maria-Andreea Filip, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 24 May 2023, 14:30-15:30

Tackling Topology with TopoStats

Dr Alice Pyne, University of Sheffield.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 17 May 2023, 14:30-15:30

Quantum Theory of Imperfect Crystals

Professor Aron Walsh, Imperial College London.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 10 May 2023, 14:30-15:30

Towards the development of neural network potentials for describing chemistry under challenging conditions

First Year PhD Report

Samuel Brookes, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 03 May 2023, 15:00-15:30

Non-unitary Trotter circuits for imaginary time evolution

First Year PhD Report

Chiara Leadbeater, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 03 May 2023, 14:30-15:00

Quantum theory of electronic friction

Professor Rocco Martinazzo, University of Milan.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 26 April 2023, 14:30-15:30

Activity induced phase separation and ordering in various model soft matter systems

Theoretical Chemistry/Lennard-Jones Centre Seminar https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

Professor Prabal Maiti, Indian Institute of Science, Bangalore.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry & Zoom.

Wednesday 29 March 2023, 14:30-15:30

Crumbling Crystals

First Year PhD Report

Niamh O'Neill, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 15 March 2023, 15:00-15:30

Exploring and implementing molecular counterfactuals for chemical toxicology prediction

First Year PhD Report

Katie Beckwith, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 15 March 2023, 14:30-15:00

Topology, Molecular Simulation, and Machine Learning as Routes to Exploring Structure, Dynamics, and Phase Behavior in Atomic and Molecular Crystals

Professor Mark Tuckerman, New York University.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 08 March 2023, 14:30-15:30

Spin dynamics in radical pairs

Professor David Manolopoulos, University of Oxford.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 01 March 2023, 14:30-15:30

The structure of the carbon/electrolyte interface from molecular dynamics simulations

Professor Paola Carbone, University of Manchester.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 22 February 2023, 14:30-15:30

Unravelling adsorption interactions and establishing benchmark accuracy: The case of hydrogen adsorption on low-dimensional materials

Dr Yasmine Al-Hamdani, UCL.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 15 February 2023, 14:30-15:30

Energy landscapes of Zeolitic Imidazolate Frameworks (ZIFs)

First Year PhD Report

Arun Kumar Rajasekaran, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 08 February 2023, 15:00-15:30

Found In Translation: Using Language Models To Predict C–H Borylation Regioselectivity

First Year PhD Report

Ruslan Kotlyarov, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 08 February 2023, 14:30-15:00

Multiscale Simulation of DNA

Extra Theoretical Chemistry Seminar

Dr Modesto Orozco, IRB Barcelona.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Friday 03 February 2023, 11:00-12:00

Applying Matsubara Dynamics to Study Rates in Thermally Dissipative Systems

First Year PhD Report

William Moore, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 01 February 2023, 15:00-15:30

DMC-ICE13: ambient and high pressure polymorphs of ice from Diffusion Monte Carlo and Density Functional Theory

First Year PhD Report

Flaviano Della Pia, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 01 February 2023, 14:30-15:00

Recent developments with the Transcorrelated method

Professor Ali Alavi, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 25 January 2023, 14:30-15:30

Go EAST, young scientist - First principles view on chemical compound space

Professor Anatole von Lilienfeld, University of Toronto.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Tuesday 29 November 2022, 14:30-15:30

The Chemical Physics of Correlated Materials

https://zoom.us/j/97189750171?pwd=RlppL21lSFJnVkwwSG4xeTE3a0NWQT09 Meeting ID: 971 8975 0171 Passcode: 320880

Professor Garnet Chan, Caltech.

via zoom .

Wednesday 23 November 2022, 17:00-18:00

Development of a sequence-dependent coarse-grained model for probing protein aggregation

1st Year PhD Report https://zoom.us/j/97189750171?pwd=RlppL21lSFJnVkwwSG4xeTE3a0NWQT09 Meeting ID: 971 8975 0171 Passcode: 320880

Kieran Russell, University of Cambridge.

Wolfson Lecture Theatre, Dept of Chemistry and Zoom.

Wednesday 16 November 2022, 15:00-15:30

Designing multiphase biomolecular condensates

First Year PhD Report https://zoom.us/j/97189750171?pwd=RlppL21lSFJnVkwwSG4xeTE3a0NWQT09 Meeting ID: 971 8975 0171 Passcode: 320880

Pin Yu Chew, University of Cambridge.

Wolfson Lecture Theatre, Dept of Chemistry and Zoom.

Wednesday 16 November 2022, 14:30-15:00

The role played by interactions in the assembly of active colloids: Discovering dynamic laws from observations.

https://zoom.us/j/97189750171?pwd=RlppL21lSFJnVkwwSG4xeTE3a0NWQT09 Meeting ID: 971 8975 0171 Passcode: 320880

Dr Chantal Valeriani, Universidad Complutense de Madrid.

Wolfson Lecture Theatre, Dept of Chemistry and Zoom.

Wednesday 09 November 2022, 14:30-15:30

Programmable Folding of Droplet Colloidomers

https://zoom.us/j/97189750171?pwd=RlppL21lSFJnVkwwSG4xeTE3a0NWQT09 Meeting ID: 971 8975 0171 Passcode: 320880

Professor Jasna Brujic, NYU.

Wolfson Lecture Theatre, Dept of Chemistry and Zoom.

Wednesday 02 November 2022, 14:30-15:30

The many phases of Filinov filtration: mixed-limit semiclassical dynamics

https://zoom.us/j/97189750171?pwd=RlppL21lSFJnVkwwSG4xeTE3a0NWQT09 Meeting ID: 971 8975 0171 Passcode: 320880

Dr Nandini Ananth, Cornell University.

Wolfson Lecture Theatre, Dept of Chemistry and Zoom.

Wednesday 26 October 2022, 14:30-15:30

UNICORN (UNIted COarse gRaiNed) Force Field

https://zoom.us/j/97189750171?pwd=RlppL21lSFJnVkwwSG4xeTE3a0NWQT09 Meeting ID: 971 8975 0171 Passcode: 320880

Dr Adam Sieradzan, University of Gdańsk.

Wolfson Lecture Theatre, Dept of Chemistry and Zoom.

Wednesday 19 October 2022, 14:30-15:30

Bringing Quantum Mechanics for Electrons and Nuclei to Larger Scales

https://zoom.us/j/97412460697?pwd=SkZzdjZGNFUyakg2RkpwMnRCWkZ3dz09 Meeting ID: 974 1246 0697 Passcode: 804768

Dr Mariana Rossi, Max Planck Institute .

Wolfson Lecture Theatre, Dept of Chemistry and Zoom.

Wednesday 25 May 2022, 14:30-15:30

Designing an Advanced Cancer Therapeutic Protein (GABPA Binding Inhibitor) Using an Artificial Intelligence-based DNA Binding Protein Design system.

https://zoom.us/j/96081156517?pwd=dmVGcVdDMXYvcVljdjVUQVIrd3F3QT09 Meeting ID: 960 8115 6517 Passcode: 135523

Haseem Deen Mohamed Sarif Mohamed Iqbal, University of Cambridge .

Wolfson Lecture Theatre, Dept of Chemistry and Zoom.

Wednesday 18 May 2022, 15:00-15:30

A computational model for protein phase separation: hnRNPA1 as a case study

https://zoom.us/j/96081156517?pwd=dmVGcVdDMXYvcVljdjVUQVIrd3F3QT09 Meeting ID: 960 8115 6517 Passcode: 135523

Maria Julia Maristany, University of Cambridge.

Wolfson Lecture Theatre, Dept of Chemistry and Zoom.

Wednesday 18 May 2022, 14:30-15:00

Building bridges over mountain passes with variational path sampling

https://zoom.us/j/92686443414?pwd=OXVvY3lubnYxdU04enVZNFEzcjNmdz09 Meeting ID: 926 8644 3414 Passcode: 815149

Dr David Limmer, UC Berkeley.

Zoom and will be lived streamed in the Dept of Chemistry, Wolfson Lecture Theatre .

Wednesday 11 May 2022, 16:30-17:30

Machine Learning for Molecular Simulation - from Quantum Chemistry to Protein Dynamics

Join Zoom Meeting https://zoom.us/j/91726565686?pwd=cmpNYmswRlRRamgycGhiT29jSE44UT09 Meeting ID: 917 2656 5686 Passcode: 592709

Professor Frank Noé, Free University Berlin.

Wolfson Lecture Theatre, Dept of Chemistry and Zoom.

Wednesday 04 May 2022, 14:30-15:30

Angstrom-scale capillaries: Ion selectivity beyond steric effects

https://zoom.us/j/93042336923?pwd=V0dZc1hjcEhESXdGcGhDbGxYRTZQZz09 Meeting ID: 930 4233 6923 Passcode: 942671

Professor Radha Boya, University of Manchester.

Dept of Chemistry, Wolfson Lecture Theatre and Zoom.

Wednesday 27 April 2022, 14:30-15:30

The liquid genome: Multiscale modelling of DNA packaging inside cells

https://zoom.us/j/99261863179?pwd=cExLK0QrdTF5R1c3bDNiWWwrbUtwdz09 Meeting ID: 992 6186 3179 Passcode: 180099

Dr Rosana Collepardo-Guevara, University of Cambridge.

Zoom and Dept of Chemistry, Wolfson Lecture Theatre.

Thursday 17 March 2022, 11:15-12:15

One becomes two: assemblies that split cells across evolution

https://zoom.us/j/92220720173?pwd=WWVpVzVRY3dGRlhCRnFJZE81enRlUT09 Meeting ID: 922 2072 0173 Passcode: 070083

Dr Anđela Šarić, IST Austria .

Zoom and Dept of Chemistry, Wolfson Lecture Theatre.

Wednesday 09 March 2022, 14:30-15:30

Simple Models for Liquid-Liquid Phase Separation in Biological Cells

https://zoom.us/j/92110994248?pwd=VHVlRE15bUJRZ0pOcDdwdlQ3V0cwUT09 Meeting ID: 921 1099 4248 Passcode: 360337

Professor Halim Kusumaatmaja, Durham University.

Dept of Chemistry, Wolfson Lecture Theatre and Zoom.

Wednesday 02 March 2022, 14:30-15:30

Development of a transferable coarse-grained model for biomolecular phase-separation with near-quantitative accuracy.

1st Year PhD Report https://zoom.us/j/97218330219?pwd=cm5obGVnMVJ1RmZML3Rtc1RNRlc1dz09 Meeting ID: 972 1833 0219 Passcode: 540145

Anne Aguirre, University of Cambridge.

Wolfson Lecture Theatre, Dept of Chemistry and Zoom.

Wednesday 23 February 2022, 15:00-15:30

General embedded cluster protocol for accurate modelling of oxygen vacancies in metal-oxides

First Year PhD Report https://zoom.us/j/99862441719?pwd=OHc4d0hpczU4SVpEK0ppUHliUVRSUT09 Meeting ID: 998 6244 1719 Passcode: 373295https://zoom.us/j/97218330219?pwd=cm5obGVnMVJ1RmZML3Rtc1RNRlc1dz09 Meeting ID: 972 1833 0219 Passcode: 540145

Benjamin Shi (University of Cambridge).

Wolfson Lecture Theatre, Dept. of Chemistry & Zoom.

Wednesday 23 February 2022, 14:30-15:00

Quantum simulations of materials for sustainable energy generation and use

https://zoom.us/j/99306849914?pwd=dDg3YWkvTjZKaTc3RHZQbWxsb1QvUT09 Meeting ID: 993 0684 9914 Passcode: 982405

Professor Giulia Galli, University of Chicago.

Dept of Chemistry, Wolfson Lecture Theatre and Zoom.

Wednesday 16 February 2022, 15:00-16:00

Hot electrons in chemical reactions at metal surfaces: From molecular beam scattering to plasmonic chemistry

https://zoom.us/j/98783704195?pwd=L0hDVDJYeDdRYkR5TGFyeEV3RE1vZz09 Meeting ID: 987 8370 4195 Passcode: 689645

Dr Reinhard J. Maurer, University of Warwick.

Wolfson Lecture Theatre, Dept. of Chemistry & Zoom.

Wednesday 09 February 2022, 14:30-15:30

Energy Landscape of Hybrid Restraint Functions Based on NMR Data

1st Year PhD Report. Join Zoom meeting https://zoom.us/j/99862441719?pwd=OHc4d0hpczU4SVpEK0ppUHliUVRSUT09 Meeting ID: 998 6244 1719 Passcode: 373295

Yifei Wang, University of Cambridge.

Zoom.

Wednesday 02 February 2022, 15:00-15:30

Variational calculations of monoatomic endofullerenes

First Year PhD Report. Join Zoom meeting https://zoom.us/j/99862441719?pwd=OHc4d0hpczU4SVpEK0ppUHliUVRSUT09 Meeting ID: 998 6244 1719 Passcode: 373295

Kripa Panchagnula, University of Cambridge.

via zoom .

Wednesday 02 February 2022, 14:30-15:00

Realistic simulations of IR spectra using path-integrals: quasicentroid molecular dynamics

First Year PhD Report https://zoom.us/j/97542686010?pwd=OHY3Mzd6NUptaHpzTDJkOUY2QTFzZz09 Meeting ID: 975 4268 6010 Passcode: 417918

Christopher Haggard, University of Cambridge.

via zoom .

Wednesday 26 January 2022, 15:00-15:30

The origin of enantioselectivity in photochemical reactions with diarylprolinol silyl ether catalysts

First Year PhD Report https://zoom.us/j/97542686010?pwd=OHY3Mzd6NUptaHpzTDJkOUY2QTFzZz09 Meeting ID: 975 4268 6010 Passcode: 417918

Ching Ching Lam, University of Cambridge.

via zoom .

Wednesday 26 January 2022, 14:30-15:00

Genome Organization through Phase Separation: Random yet Precise

https://zoom.us/j/99705960225?pwd=VnB5WW9YWHNrUXRFZmFQOU1wQW5lUT09 Meeting ID: 997 0596 0225 Passcode: 198245

Dr Bin Zhang, Massachusetts Institute of Technology.

via zoom .

Wednesday 19 January 2022, 14:30-15:30

Exploring the interface between carbon based materials and electrolytes: Insights from simulations

https://zoom.us/j/98671840072?pwd=TXRNaHVIS0VlYWEzTm5YVUVWbThCQT09 Meeting ID: 986 7184 0072 Passcode: 366353

Dr Céline Merlet, Université Toulouse 3 Paul Sabatier .

Zoom and Dept of Chemistry, Wolfson Lecture Theatre.

Wednesday 01 December 2021, 14:30-15:30

Scalable multi-reference chemistry using quantum Monte Carlo

https://zoom.us/j/93027947380?pwd=TTIrV3hPaFV4SlRyZm85UHF0d0RxUT09 Meeting ID: 930 2794 7380 Passcode: 697350

Dr Nick Blunt, Riverlane.

Zoom and Dept of Chemistry, Wolfson Lecture Theatre.

Wednesday 24 November 2021, 14:30-15:30

Development Of A Multiscale Chromatin Coarse-Grained Model

First Year PhD Report

Charles Phillips, University of Cambridge.

Zoom and Dept of Chemistry, Wolfson Lecture Theatre.

Wednesday 17 November 2021, 15:00-15:30

Base flipping in DNA using potential energy landscapes

First Year PhD Report

Nicy, University of Cambridge.

Zoom and Dept of Chemistry, Wolfson Lecture Theatre.

Wednesday 17 November 2021, 14:30-15:00

On Loss Function Landscapes of Neural Networks

First Year PhD Report. Zoom details Meeting ID: 915 2238 0125 Passcode: 224474

Max Niroomand, University of Cambridge.

Zoom and Dept of Chemistry, Wolfson Lecture Theatre.

Wednesday 10 November 2021, 15:00-15:30

Non-Equilibrium Phase Transitions of Two Species Driven Diffusive Lattice Gas

First Year PhD Report. Zoom details: Meeting ID: 915 2238 0125 Passcode: 224474

Honghao Yu, University of Cambridge.

Zoom and Dept of Chemistry, Wolfson Lecture Theatre.

Wednesday 10 November 2021, 14:30-15:00

Coarse-Graining Markov State Models

Dr Edina Rosta, UCL.

Dept of Chemistry, Wolfson Lecture Theatre and Zoom: Meeting ID: 977 4633 0653 Passcode: 379093.

Wednesday 03 November 2021, 14:30-15:30

Nucleation in first order phase transitions starting from the top

Dr Eduardo Sanz, University Complutense of Madrid.

Dept of Chemistry, Wolfson Lecture Theatre and Zoom: Meeting ID: 929 3874 2761 Passcode: 803269.

Wednesday 20 October 2021, 14:30-15:30

Encoding quantum-chemical knowledge into machine-learning models

Professor Clemence Corminboeuf, EPFL.

Dept of Chemistry, Wolfson Lecture Theatre and Zoom: Meeting ID: 915 2897 9304 Passcode: 474419.

Wednesday 13 October 2021, 14:30-15:30

Noncovalently bound molecular dimers with more than four atoms: Inter- and intramolecular rovibrational states and frequency shifts from full-dimensional and fully coupled quantum calculations

Professor Zlatko Bačić, New York University.

Zoom: Meeting ID: 977 2817 4648 Passcode: 343584.

Wednesday 26 May 2021, 14:30-15:30

Light-matter interactions: from ab initio molecular dynamics and machine learning to x-ray spectroscopy

Dr Morgane Vacher, University of Nantes.

Zoom: Meeting ID: 919 4908 5468 Passcode: 711578.

Wednesday 19 May 2021, 14:30-15:30

Machine Learning for Intermolecular Interactions

Professor David Sherrill, Georgia Tech.

Zoom: Meeting ID: 936 2232 6567 Passcode: 659838.

Wednesday 12 May 2021, 15:00-16:00

Nanoconfined Water and it's Anomalies

Professor Biman Bagchi, Indian Institute of Science - Bengaluru.

Zoom: Meeting ID: 993 0985 5457 Passcode: 520993.

Wednesday 05 May 2021, 10:00-11:00

The Phase Behaviour of Supercooled Water: Recent Computational Results.

Professor Pablo Debenedetti, Princeton University.

Zoom: Meeting ID: 960 7975 3507 Passcode: 674325.

Wednesday 28 April 2021, 14:30-15:30

Quantum Machine Learning for Accurate and Low-Cost Computational Chemistry

Professor Thomas F. Miller III, Caltech.

Zoom: Meeting ID: 974 4858 8660 Passcode: 016125.

Wednesday 17 March 2021, 16:00-17:00

Let there be light: exploiting machine learning to elucidate optical spectroscopy in the condensed phase

Professor Thomas Markland, Stanford University.

Zoom - link to be announced.

Wednesday 10 March 2021, 17:00-18:00

Structure and dynamics of ionic liquids confined between metallic surfaces

Professor Marialore Sulpizi, Johannes Gutenberg University.

Zoom: Meeting ID: 956 7058 2700 Passcode: 141090.

Wednesday 03 March 2021, 14:30-15:30

Reaction mechanism discovery using random walks in chemical space

Professor Scott Habershon, University of Warwick.

Zoom - Meeting ID: 946 2143 4053 Passcode: 203059.

Wednesday 24 February 2021, 14:30-15:30

Generalization of Quasicentroid Molecular Dynamics to complex systems

First Year PhD Report

Vijay Ganesh Sadhasivam, University of Cambridge.

Zoom: Meeting ID: 971 8360 9971 Passcode: 458262.

Wednesday 17 February 2021, 15:00-15:30

A systematic conformational searching method

First Year PhD Report

Mengman Wei, University of Cambridge.

Zoom: Meeting ID: 971 8360 9971 Passcode: 458262.

Wednesday 17 February 2021, 14:30-15:00

Computational modelling of genome organisation - Understanding the compaction of DNA within cells

First Year PhD Report

Esmae Woods, University of Cambridge .

Zoom Meeting ID: 983 5633 9540 Passcode: 268115.

Wednesday 10 February 2021, 15:00-15:30

Quantifying the applicability domain between two datasets using Tanimoto similarity

First Year PhD Report

Marcus Wang, University of Cambridge.

Zoom Meeting ID: 983 5633 9540 Passcode: 268115.

Wednesday 10 February 2021, 14:30-15:00

Rapid development of robust single purpose machine learning potentials for complex aqueous systems

Dr Christoph Schran, University of Cambridge.

Zoom - Meeting ID: 922 6672 0201 Passcode: 427839.

Wednesday 03 February 2021, 14:30-15:30

Predicting material properties with the help of machine learning

Dr Bingqing Cheng, University of Cambridge.

Zoom: Meeting ID: 976 0491 4122 Passcode: 108408.

Wednesday 27 January 2021, 14:30-15:30

Understanding transition metal heterogeneous catalysis

Professor Jens Kehlet Nørskov, Technical University of Denmark.

Zoom: Meeting ID: 983 4340 7484 Passcode: 162366.

Wednesday 20 January 2021, 14:00-15:00

Ice nucleation without supercooling: on the search for the most potent ice nucleants.

Professor Valeria Molinero, University of Utah.

Zoom - Meeting ID: 916 8928 5361 Passcode: 848429.

Wednesday 02 December 2020, 16:00-17:00

The hydrophobic effect characterises the thermodynamic signature of amyloid fibril growth

Dr Sanne Abeln, Vrije University Amsterdam.

Zoom - link to be announced.

Wednesday 25 November 2020, 14:30-15:30

Evolved minimal frustration - How multiple functions are encoded in biomolecules

Dr Konstantin Röder, University of Cambridge.

Zoom Meeting ID: 928 9045 3974 Passcode: 313781.

Wednesday 18 November 2020, 14:30-15:30

First-principles simulation of electronic processes due to ionic projectiles traversing matter

Professor Emilio Artacho, University of Cambridge.

Zoom Meeting ID: 981 1605 6934 Passcode: 258737.

Wednesday 11 November 2020, 14:30-15:30

Wavefunction based correlation methods for molecular condensed phase systems

Professor Jürg Hutter, University of Zurich.

Zoom - Meeting ID: 933 6001 1482 Passcode: 782662.

Wednesday 04 November 2020, 14:30-15:30

In silico identification of reactivity driven MIEs

First Year PhD Report

Charles Gong, University of Cambridge.

Zoom - Meeting ID: 924 3189 5042 Passcode: 306870.

Wednesday 28 October 2020, 15:00-15:30

Machine Learning for Critical Care: Using Neural Networks to Predict Patient Mortality

First Year PhD Report

Conor Cafolla, University of Cambridge.

Zoom - Meeting ID: 924 3189 5042 Passcode: 306870.

Wednesday 28 October 2020, 14:30-15:00

Cloud-mounted Molecular Experiments during COVID times

Dr David Glowacki, University of Bristol.

Zoom Meeting ID: 986 1567 0048 Passcode: 266539.

Wednesday 21 October 2020, 14:30-15:30

Theoretical Predictions of Superconducting and Superhard Materials

Professor Eva Zurek, University at Buffalo.

Zoom Meeting ID: 994 9249 3911 Passcode: 603941 .

Wednesday 14 October 2020, 15:00-16:00

Approaching Exact Quantum Chemistry by Stochastic Wave Function Sampling and Deterministic Coupled-Cluster Computations

Professor Piotr Piecuch, Michigan State University.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 04 March 2020, 14:15-15:15

The Sum of its Parts: MBE-FCI Theory

Dr Janus Juul Eriksen, University of Bristol.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 26 February 2020, 14:15-15:15

Nuclear Quantum Effects – Fast and Accurate

Venkat Kapil, EPFL.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 19 February 2020, 14:15-15:15

Quantum topological effects in the transport properties of ionic conductors

Professor Stefano Baroni, SISSA — Scuola Internazionale Superiore di Sudi Avanzati, Trieste.

Department of Chemistry, Cambridge, Pfizer Lecture Theatre.

Wednesday 12 February 2020, 14:15-15:15

Multi-billion speedup of glassy dynamics with swap Monte Carlo: equilibrium phase transitions and rugged energy landscapes

Dr Ludovic Berthier, CNRS & Universite de Montpellier.

Department of Chemistry, Cambridge, Pfizer Lecture Theatre.

Wednesday 05 February 2020, 14:15-15:15

Deep Learning for Molecular Physics

Professor Frank Noe, Freie Universitaet Berlin.

Department of Chemistry, Cambridge, Wolfson Lecture Theatre.

Friday 31 January 2020, 14:15-15:15

Synthetic maps for navigating high-dimensional data spaces

Professor Alessandro Laio, SISSA Trieste.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 04 December 2019, 14:15-15:15

Is an efficient intermolecular energy transfer from vibrations to electronic motion possible?

Professor Lorenz Cederbaum, Universitat Heidelberg.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 27 November 2019, 14:15-15:15

System-bath quantum dynamics in chemical physics

Professor Peter Saalfrank, University of Potsdam.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 20 November 2019, 14:15-15:15

Pathway to Nonlinear Spectroscopy of Discrete Dipoles

First Year PhD Report

Haydn Lloyd, University of Cambrisge.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 13 November 2019, 14:40-15:00

Multireference Stochastic Coupled Cluster

First Year PhD Report

Maria-Andreea Filip, University of Cambridge.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 13 November 2019, 14:15-14:35

Hierarchical equations of motion

First Year PhD Report

Adam Prada, University of Cambridge.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 06 November 2019, 14:40-15:00

Rapid Route-Finding for Bifurcating Organic Reactions

First Year PhD Report

Sanha Lee, University of Cambride.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 06 November 2019, 14:15-14:35

DP4-AI Automated NMR Data Analysis: Straight from Spectrometer to Structure

First Year PhD Report

Alexander Howarth, University of Cambridge.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 30 October 2019, 14:40-15:00

Composite Gaussian processes for probabilistic PES prediction

First Year PhD Report

Fabio Albertani, University of Cambridge.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 30 October 2019, 14:15-14:35

Understanding the Dynamics of Unentangled Associating Polymers by Means of Molecular Simulations

Professor Jorge Ramírez García, Universidad Politecnica De Madrid.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 05 June 2019, 14:15-15:15

Using the Energy Landscape to Elucidate Protein-Ligand Interactions

First Year PhD Report

Alasdair Keith, University of Cambridge.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 29 May 2019, 14:15-14:35

New Directions for Random Search

Professor Chris Pickard, University of Cambridge.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 22 May 2019, 14:15-15:15

Highly Polar Supramolecular Species with Enhanced IR Activity

Professor Fedor Naumkin, University of Ontario.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 15 May 2019, 14:15-15:15

Reviving an old idea of Boys and Handy: the transcorrelated method in the context of FCIQMC

Professor Ali Alavi, University of Cambridge.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 08 May 2019, 14:15-15:15

Stabilization of AgI’s polar surfaces by the aqueous environment, and its implications for ice formation

Dr Stephen Cox, University of Cambridge.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 01 May 2019, 14:15-15:15

Simulating the Quantum Behavior of Matter: Algorithms and Applications

Professor Michele Ceriotti, EPFL.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 24 April 2019, 14:15-15:15

How Space Constrains Evolution: Lessons from Microbes and Bacteriophage

Dr Diana Fusco, University of Cambridge.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 13 March 2019, 14:15-15:15

The Vibrational Dynamics of the Hydrated Proton

Professor Joel Bowman, Emory University.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 06 March 2019, 14:15-15:15

Use of different types of information to better understand compounds’ Mechanism of Action.

First Year PhD Report

Maria-Anna Trapotsi, University of Cambridge.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 27 February 2019, 14:15-14:35

Ab Initio Thermodynamics with the help of Machine Learning

Bingqing Cheng, EPFL.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 20 February 2019, 14:15-15:15

Spin-Vibronic Dynamics in Organic Electronics: From Simulations to Molecular Design using Dynamo-phores.

Dr Thomas Penfold, Newcastle University.

Department of Chemistry, Cambridge, Todd Hamied Room.

Tuesday 12 February 2019, 14:15-15:15

Uncertainty-Driven Construction of Markov Models from Accelerated Molecular Dynamics

Dr Thomas D Swinburne, Aix-Marseille University.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 06 February 2019, 14:15-15:15

Biomolecular Hydration Shells: Dynamics and Biochemical Function

Professor Damien Laage, ENS Paris.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 30 January 2019, 14:15-15:15

Force Fields and Potential Energy Surfaces

Professor Gábor Csányi, University of Cambridge.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 23 January 2019, 14:15-15:15

Physical and Chemical Aspects of Surface Chirality

Professor Stephen Jenkins, University of Cambridge.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 16 January 2019, 14:15-15:15

Using the Force with Quantum Monte Carlo

Professor Claudia Filippi, University of Twente.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 28 November 2018, 14:15-15:15

Computational Design and Discovery of Novel Materials

Professor Nicola Marzari, EPFL.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 21 November 2018, 14:15-15:15

Visualizing Electrostatics of a Single Biomolecule in the Fluid Phase

Professor Madhavi Krishnan, University of Oxford.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 14 November 2018, 14:15-15:15

Simulation of Reversible Transitions in Multifunctional Biomolecules: the Energy Landscape Perspective

First Year PhD Report

Daniel Sharpe, University of Cambridge.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 07 November 2018, 14:40-15:00

Structural Parametrisation of Lanthanide-Based Single-Molecule Magnets for Room Temperature Quantum Computing

First Year PhD Report

David Izuogu, University of Cambridge.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 07 November 2018, 14:15-14:35

Programming Hierarchical Self-Assembly for Colloidal Open Crystals

Dr Dwaipayan Chakrabarti, University of Birmingham.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 31 October 2018, 14:15-15:15

Pathways of Amyloid Aggregation

Dr Birgit Strodel, Forschungszentrum Jülich.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 24 October 2018, 14:15-15:15

Energy Landscapes of Amyloid Oligomers

First Year PhD Report

Luke Dicks, University of Cambridge.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 17 October 2018, 14:40-15:00

Matsubara Fluctuations and their Effects on Infrared Spectra

First Year PhD Report

Raz Benson, University of Cambridge.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 17 October 2018, 14:15-14:35

Constant-Uncertainty Molecular Dynamics - A New Method for Approximating Quantum Dynamics?

First Year PhD Report

Sundeep Popat, University of Cambridge.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 10 October 2018, 14:40-15:00

Symmetry in Multiple Hartree–Fock Self-Consistent-Field Solutions of Transition-Metal Complexes

First Year PhD Report

Bang Huynh, University of Cambridge.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 10 October 2018, 14:15-14:35

The Mechanics of DNA and its Assemblies: From Twist-Bend Coupling to Cholesteric Liquid Crystals

Professor Jonathan Doye, University of Oxford.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 03 October 2018, 14:15-15:15

Optimizing the Ordered Self-Assembly of Soft and Hard Nanoscale Building Blocks: Pure Components and Alloys

Professor Fernando Escobedo, Cornell University.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Thursday 30 August 2018, 14:15-15:15

Atomistic graph partitioning across scales: from molecules to precision healthcare

Professor Sophia Yaliraki, Imperial College London.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 30 May 2018, 14:15-15:15

From kB to kB: Universal and Efficient Entropy Estimation using a Compression Algorithm

Professor Roy Beck-Barkai, Tel-Aviv University.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 23 May 2018, 14:15-15:15

Selected CI and Jastrow-free QMC methods for Chemistry

Dr Pierre-Francois Loos, Université de Toulouse.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 16 May 2018, 14:15-15:15

Using Sequence Data to Probe the Determinants of Higher Order Structure in Fibrallar Collagens

First Year PhD Report

Anna Puszkarska, University of Cambridge.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 09 May 2018, 14:40-15:00

How can we understand Quantum Rate Theory with the help of Matsubara Dynamics?

First Year PhD Report

Eszter Pós, University of Cambridge.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 09 May 2018, 14:15-14:35

What are Extrasolar planets made of? Molecular line lists for hot atmospheres.

Professor Jonathan Tennyson, University College London.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 02 May 2018, 14:15-15:15

Symmetry, Degeneracy, and Strong Correlation

Professor Gustavo E. Scuseria, Rice University.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 25 April 2018, 14:15-15:15

Source-and-Sink Models for Molecular Conduction

Professor Patrick Fowler, Unitversity of Sheffield .

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 14 March 2018, 14:15-15:15

Modelling diffusion-osmosis

First Year PhD Report

Simon Ramirez Hinestrosa, University of Cambridge.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 07 March 2018, 14:55-15:15

Depolarising Polar Surface Simulations

First Year PhD Report

Thomas Sayer, University of Cambridge.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 07 March 2018, 14:35-14:55

Extracting Adverse Drug Events from Spontaneous Reporting Data for Understanding Drug Side Effects

First Year PhD Report

Ines Smit, University of Cambridge.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 07 March 2018, 14:15-14:35

Efficient Storage Mechanisms for Building Better Supercapacitors

Professor Mathieu Salanne, Sorbonne Université.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 21 February 2018, 14:15-15:15

Second Harmonic Scattering: Atomistic Simulation and Machine Learning

Dr David M. Wilkins, Laboratory of Computational Science and Modelling, EPFL.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 14 February 2018, 14:15-15:15

Time Reversal Symmetries and the Simulation of Charge Transport in an External Magnetic Field

Dr Sara Bonella, EPFL.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 07 February 2018, 14:15-15:15

Stokes-Smoluchowski-Einstein-Langevin Theory for Active Colloidal Suspensions

Dr. Ronojoy Adhikari, University of Cambridge.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 31 January 2018, 14:15-15:15

The Thermodynamic Uncertainty Relation

Dr Karel Proesmans, University of Hasselt.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 24 January 2018, 14:15-15:15

Big Molecules and Small Particles

Professor Lennart Lindfors, University of Gothenburg.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 17 January 2018, 14:15-15:15

Covalent and Non-Covalent Interactions in Molecular Systems

Professor Alexandre Tkatchenko, University of Luxembourg.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 06 December 2017, 14:15-15:15

Nuclear Quantum Effects in Water Reorientation & Hydrogen-Bond Dynamics

Professor James T. (Casey) Hynes.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 29 November 2017, 14:15-15:15

Slimming Down Through Frustration

Dr Martin Lenz, Université Paris-Sud.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 22 November 2017, 14:15-15:15

The Challenges to Theory of Predicting the Crystallisation of Organic Molecules

Professor Sally Price, University College London.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 15 November 2017, 14:15-15:15

Quantum Machine Learning

Professor Anatole von Lilienfeld, University of Basel.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 08 November 2017, 14:15-15:15

On-The-Fly AB Initio Semiclassical Dynamics for Computing Vibrationally Resolved Electronic Spectra

Professor Jiří Vaníček (EPFL, Lausanne).

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 01 November 2017, 14:15-15:15

Liquid State Theory Meets Deep Learning and Molecular Informatics

Dr Alpha Lee, University of Cambridge, Department of Physics.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 25 October 2017, 14:15-15:15

Predicting and Designing the Self-Assembly of Colloidal Particles: A Computer Game

Formal Materials - Theory Seminar

Professor Marjolein Dijkstra, Utrecht University.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Friday 20 October 2017, 13:00-14:00

Computing and Understanding the Ro-Vibrational Spectrum of CH5+

Professor Tucker Carrington, Queen's University.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 18 October 2017, 14:15-15:15

Holomorphic Hartree-Fock Theory: Exploiting Multiple SCF Solutions for Non-Orthogonal Configuration Interaction

1st Year PhD Report

Hugh Burton.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 11 October 2017, 14:40-15:00

Mean-Fielding in Path-Integral Simulations of Quantum Condensed Matter Systems

1st Year PhD Report

George Trenins.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 11 October 2017, 14:15-14:35

First Principles Monte Carlo Simulations of Phase, Sorption, and Reaction Equilibria

Professor Ilja Siepmann (University of Minnesota).

Department of Chemistry, Cambridge, Unilever lecture theatre.

Friday 22 September 2017, 14:00-15:00

First Principles Monte Carlo Simulations of Phase, Sorption, and Reaction Equilibria

Professor Ilja Siepmann, University of Minnesota.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Monday 11 September 2017, 14:00-15:00

Alternative Approaches to Chemical Risk Assessment: Assays, Databases, Models

Dr Richard Judson is a research chemist at the US EPA's National Center for Computational Toxicology. His research involves the development of databases and computer models to predict toxicological effects across a wide variety of chemicals.

Dr Richard Judson, EPA National Centre for Computational Toxicology.

Department of Chemistry, Cambridge, Todd Hamied Room.

Monday 26 June 2017, 14:00-15:00

Theory RIG Informal Symposium

Fredrik Svensson, Laura Mitchell & Brian Ng.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Monday 12 June 2017, 16:00-19:00

The Entropy Production Paradox: The Mysterious World Between Diffusion and Waves.

Professor Christopher Essex, University of Western Ontario.

Department of Chemistry, Cambridge, Todd Hamied Room.

Monday 01 May 2017, 10:00-11:00

First-principles simulation of electrochemical reactions at solid-liquid interface

Dr Minoru Otani, National Institute of Advanced Inductrial Science and Technology (AIST).

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 08 February 2017, 14:15-15:15

Informal TMI RIG Seminar

Patrick Lewis, Chongli Qin & Dr Nitin Sharma.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 08 June 2016, 16:00-17:30

Designing “Materials that Compute”: Exploiting the Properties of Self-oscillating Polymer Gels

Prof. Anna C. Balazs, University of Pittsburgh.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Friday 29 April 2016, 14:15-15:15

Active Pressure

Professor Mike Cates (DAMTP).

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 09 March 2016, 14:15-15:15

Active Pressure

Professor Mike Cates (DAMTP).

Department of Chemistry, Cambridge, Unilever lecture theatre.

Friday 04 March 2016, 14:15-15:15

An In Silico High Throughput Screening Strategy to Identify Putative Disease Modifying Agents for Chronic Neurological Disorders

Professor Donald F. Weaver, University of Toronto.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 02 March 2016, 14:15-15:15

Including Quantum effects into Molecular Simulation.

Dr Jens Poulsen, University of Gothenburg.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 17 February 2016, 14:15-15:15

Highly accurate electronic wavefunctions for large molecules. Does density functional theory have a future?

Dr David Tew ( University of Bristol).

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 20 January 2016, 14:15-15:15

Disordered Hyperuniform Many-Particle Systems: New States of Amorphous Matter

Salvatore Torquato Dept. of Chemistry, Dept. of Physics, Materials Institute and Applied & Computational Mathematics, Princeton University.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Monday 07 December 2015, 16:00-17:00

Using computer simulations to understand how epigenetic marks control the organisation of the genome at the nanoscale

Rosana Collepardo, University of Cambridge.

Dept. of Chemistry, Wolfson Lecture Theatre.

Wednesday 18 November 2015, 14:00-15:00

Upside Down and Inside Out: The Biomechanics of Cell Sheet Folding

Ray Goldstein, DAMTP, Cambridge University.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 11 November 2015, 14:15-15:15

Heavy mice and lighter things: a chemistry approach to understanding the structure and roles of the extracellular matrix.

Prof. Melinda Duer, University of Cambridge.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 21 October 2015, 14:15-15:15

Hierarchical propagation of chirality through reversible polymerization: the cholesteric phase of DNA oligomers

Cristiano De Michele, University of Rome "La Sapienza".

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 14 October 2015, 14:15-15:15

Centre for Molecular Science Informatics

Crystallography & Compchem Hack Weekend 20/21 June

Speaker to be confirmed.

Centre for Molecular Informatics, Dept. of Chemistry.

Saturday 20 June 2015, 09:00-17:00

Enhancing classical and quantum molecular simulations with colored noise

Michele Ceriotti, EPFL.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 10 June 2015, 14:15-15:15

Modeling embryonic patterning with human embryonic stem cell colonies

Eric Siggia, Rockefeller University.

Todd Hamied Room, Dept. of Chemistry.

Wednesday 03 June 2015, 14:15-15:15

Back to basics: fundamentals forces in protein structure, design & interactions

Dek Woolfson, University of Bristol.

Todd Hamied Room, Dept. of Chemistry.

Wednesday 27 May 2015, 14:15-15:15

DE NOVO PROTEINS: MYTH OR MYSTERY?

Erich Bornberg-Bauer, The Westfalian Wilhelms University of Münster.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 20 May 2015, 14:15-15:15

Towards Artificial Living Materials

Michael Brenner, Harvard University.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 13 May 2015, 14:15-15:15

Colloidal Structures from Unexpected Interactions: From Dielectric Many-Body Effects to Non-Equilibrium Phase Behaviour

Erik Luijten, Northwestern University.

Dept. of Chemistry, Wolfson Lecture Theatre.

Wednesday 06 May 2015, 16:00-17:00

Multiscale modelling of polymers at the soft-bio interface

Paola Carbone, University of Manchester.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 06 May 2015, 14:15-15:15

In Silico Therapeutic Antibody Design

Charlotte Deane, University of Oxford.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 29 April 2015, 15:30-16:30

Thermostabilisation of G protein-coupled receptors to facilitate structure determination

Chris Tate, MRC Laboratory of Molecular Biology.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 22 April 2015, 14:15-15:15

Slow dynamics in self-assembly and protein folding

Rob Jack, University of Bath.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 04 March 2015, 14:15-15:15

How cells get to be the right size and put things at the right place inside them

Martin Howard, John Innes Centre.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 25 February 2015, 14:15-15:15

Nested Sampling for bulk materials

Gabor Csanyi, University of Cambridge.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 18 February 2015, 14:15-15:15

Modelling by Natural Moves

Peter Minary, University of Oxford.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 11 February 2015, 14:15-15:15

Sampled Energy Landscapes: Analysis and Comparison

Frederic Cazals, Inria Sophia-Antipolis, Algorithms-Biology-Structure.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 04 February 2015, 14:15-15:15

MOLECULAR STRUCTURES AND MACHINERY FROM DNA: SYNTHETIC BIOLOGY FROM THE BOTTOM UP

Andrew Turberfield, University of Oxford.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 28 January 2015, 14:15-15:15

Catalysis on Steroids: A Journey into an Enzyme’s Active Site

Stephen Fried, University of Cambridge.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 21 January 2015, 14:15-15:15

Harvesting "blue" energy from mixing river- and sea water with supercapacitors

Professor Rene van Roij (Utrecht University).

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 19 November 2014, 14:15-15:15

Density functional theory for molecules in magnetic fields

Dr Andy Teale (University of Nottingham).

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 12 November 2014, 14:15-15:15

How does bacterial growth state affect the efficacy of antibiotic treatment?

Dr Rosalind Allen (University of Edinburgh).

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 05 November 2014, 14:15-15:15

Molecular random tilings

Professor Juan Garrahan (University of Nottingham).

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 29 October 2014, 14:15-15:15

Centre for Molecular Science Informatics

Interacting with Protein Interactions

"Special Event" Cambridge Cheminformatics Network Meetings

Professor Arthur J Olson, Departmen of Interactive Structure & Computational BIology, The Scripps Research Institute, La Jolla CA.

Pfizer Lecture Theatre Department of Chemistry Lensfield Road Cambridge Cambridgeshire CB2 3RA.

Wednesday 09 July 2014, 16:00-17:00

Centre for Molecular Science Informatics

Synergism between Theory and Experiments in Asymmetric Catalysis: Transition State Modeling for Rationalizations and Catalyst Design

Professor Raghavan B. Sunoj, Department of Chemistry, Indian Institute of Technology, Bombay.

Unilever Lecture Theatre, Department of Chemistry.

Thursday 19 June 2014, 14:15-15:45

Renormalization of myoglobin–ligand binding energetics by quantum many-body effects

Dr. Cedric Weber (Kings' College, London).

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 11 June 2014, 14:15-15:15

Centre for Molecular Science Informatics

"CADD & ENAC - A bad hand at Scrabble..?"

Please note that the date of this seminar has been changed

Dr Peter Hunt, Optibrium Ltd.

Unilever Lecture Theatre, Department of Chemistry.

Tuesday 03 June 2014, 14:15-15:45

Faceting of multicomponent elastic vesicles

Dr Rastko Sknepnek (University of Dundee).

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 21 May 2014, 14:15-15:15

Chirality in NMR Spectroscopy

Professor David Buckingham FRS (University of Cambridge).

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 14 May 2014, 14:15-15:15

Generalizing Euclidean distance to understand polymer uncrossing and knotting: A physicist’s foray into protein folding

Professor Steven Plotkin (The University of British Columbia).

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Thursday 08 May 2014, 14:15-15:15

Centre for Molecular Science Informatics

Visualization of Chemical Space for Medicinal Chemists

Dr Peter Ertl, Novartis, Basel, Switzerland.

Unilever Lecture Theatre, Department of Chemistry.

Tuesday 06 May 2014, 14:15-15:30

Centre for Molecular Science Informatics

"From fragments to target-selective ligands by reaction-driven de novo design"

Professor Gisbert Schneider. Institute of Pharmaceutical Sciences ETH Zurich.

Pfizer Lecture Theatre, Department of Chemistry.

Monday 28 April 2014, 14:15-15:30

Centre for Molecular Science Informatics

Odorant space: From chemistry to physiology

Dr Michael Schmuker, Neuroinformatics & Theoretical Neuroscience, Freie Universität Berlin.

Unilever Lecture Theatre.

Tuesday 25 March 2014, 14:15-15:45

Computer simulation of peptide adsorption

Professor Michael Allen (University of Warwick).

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 12 March 2014, 14:15-15:15

Centre for Molecular Science Informatics

Protein-Ligand Binding by Free Energy Simulations: Issues, Successes and Failures

Please note the change of date, one week earlier than originally planned

Professor Jonathan Essex, University of Southampton.

Unilever Lecture Theatre.

Tuesday 25 February 2014, 14:15-15:45

(Photo)electrocatalysis: Theory and Mechanisms of Charge Transfer at Metal Surfaces

Professor Emily Carter (Princeton University).

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Monday 17 February 2014, 16:00-17:00

Quantum Mechanics without Wavefunctions

Professor Emily Carter (Princeton University).

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 12 February 2014, 14:15-15:15

Running Combustion Backwards: Fuels from Sunlight, From First Principles

The Linnett Lecture

Professor Emily Carter (Princeton University).

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Tuesday 11 February 2014, 16:00-17:00

Multiscale modelling and mutation approaches to thermal functional dynamics in proteins

Professor Tom McLeish (Durham University).

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 29 January 2014, 14:15-15:15

Diffusion in confined systems

Professor J. Miguel Rubi (University of Barcelona), Leverhulme Visiting Professor, Department of Chemistry Imperial College .

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 22 January 2014, 14:15-15:15

Modelling Energy Conversion at Interfaces: A Dynamical View

Professor Karsten Reuter (Technische Universität München).

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 04 December 2013, 14:15-15:15

Quantum fluctuations in hydrogen bond networks: from atmospheric science to enzyme catalysis.

Professor Thomas Markland (Stanford University).

Department of Chemistry, Cambridge, Unilever lecture theatre.

Tuesday 26 November 2013, 14:15-15:15

Intrinsic atomic orbitals: An unbiased bridge between quantum theory and chemical concepts

Dr. Gerald Knizia (University of Stuttgart).

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 13 November 2013, 14:15-15:15

CANCELLED

Professor Jiri Vanicek (EPFL, Lausanne).

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 06 November 2013, 14:15-15:15

Multidimensional quantum mechanics with trajectory guided basis sets of Coherent States. From nonadiabatic photochemical reactions to dynamics of electrons in strong laser field.

Dr. Dmitry Shalashilin, University of Leeds.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 30 October 2013, 14:15-15:15

Centre for Molecular Science Informatics

Protein-Ligand Binding by Free Energy Simulations: Issues, Successes and Failures

We regret that due to illness this talk has been cancelled

Professor Jonathan Essex, University of Southampton.

Unilever Lecture Theatre.

Tuesday 15 October 2013, 12:00-13:30

Density functional theory as a framework to develop new methods

Professor Andreas Savin (Université Pierre et Marie Curie, Paris VI).

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 09 October 2013, 14:15-15:15

Centre for Molecular Science Informatics

"Global Protein Structural Analysis for Drug Discovery"

Dr Krishna Bulusu, from the Institute of Cancer Research (ICR).

Todd Hamied Room, Department of Chemistry.

Tuesday 08 October 2013, 14:15-15:45

Centre for Molecular Science Informatics

On the importance of the COSMO polarization charge density for the quantification of molecular interactions in liquid phases

Prof. Dr. Andreas Klamt, COSMOlogic GmbH & Co. KG.

Unilever Lecture Theatre.

Wednesday 28 August 2013, 15:00-16:30

Physical Chemistry

Ionic Liquids: Applications in the Chemical-, Electro- and Bio- Sciences

Douglas R. MacFarlane Australian Centre for Electromaterials Science Monash University, Victoria, Australia.

Unilever Lecture Theatre, Department of Chemistry.

Tuesday 16 July 2013, 12:00-13:00

Centre for Molecular Science Informatics

Approaching protein dynamics in the post-genome era

Professor Modesto Orozco, Dept. Biochemistry & Molecular Biology, University of Barcelona .

Unilever Lecture Theatre.

Tuesday 11 June 2013, 14:15-15:30

Solid Liquid Crystals and Soft Motors

Professor Peter Palffy-Muhoray, Kent State University.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 05 June 2013, 14:15-15:15

Centre for Molecular Science Informatics

"Molecular Dynamics Simulations of the Influenza Virus Envelope: Complex Interplay between Membrane Proteins and Lipid Domains"

Dr Daniel Parton, Sloan Kettering Institute, New York.

Unilever Lecture Theatre.

Wednesday 29 May 2013, 14:15-15:30

Centre for Molecular Science Informatics

Calculations on Tunneling by Carbon Tell Experimentalists Where to Look and What to Look For

Professor Wes Borden, Unversity of Texas.

Unilever Lecture Theatre.

Tuesday 28 May 2013, 14:15-15:30

Why Does Cyclobutane-1,2,3,4-tetraone Have a Triplet Ground State

Professor Wes Borden, University of North Texas.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 22 May 2013, 14:15-15:15

Centre for Molecular Science Informatics

Why Does Cyclobutane-1,2,3,4-tetraone Have a Triplet Ground State?

A TMI RIG Presentation

Professor Wes Borden, Unversity of Texas.

Pfizer Lecture Theatre, Department of Chemistry.

Wednesday 22 May 2013, 14:15-15:30

Centre for Molecular Science Informatics

"Using computational methods to aid our understanding of ionotropic glutamate receptors at the molecular level"

Dr Phil Biggin, Department of Biochemistry, University of Oxford.

Unilever Lecture Theatre.

Tuesday 21 May 2013, 14:15-15:30

Numerically exact methods for nonequilibrium quantum impurity models

Professor Eran Rabani, University of Tel Aviv.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 08 May 2013, 14:15-15:15

Centre for Molecular Science Informatics

Enzyme dynamics, conformations and catalysis

Professor Adrian Mulholland, Centre for Computational Chemistry, Univeristy of Bristol.

Unilever Lecture Theatre.

Tuesday 30 April 2013, 14:15-15:30

TB or not TB

Physical chemistry Linnett lecture series

Professor Richard Zare (Stanford University).

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Thursday 14 March 2013, 16:00-17:00

Searching for intermediates in liquid reactions

Physical chemistry Linnett lecture series

Professor Richard Zare (Stanford University).

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Tuesday 12 March 2013, 16:00-17:00

The Linnett Lecture: If you do not fail enough times, you can not possibly succeed

Linnett Lecture

Professor Richard Zare (Stanford University).

Department of Chemistry, Cambridge, Wolfson Lecture Theatre.

Tuesday 05 March 2013, 16:00-17:00

Centre for Molecular Science Informatics

“Data Driven Molecular Design & Discovery”

Dr Scott Lusher, Netherlands eScience Centre.

Unilever Lecture Theatre.

Thursday 21 February 2013, 11:00-12:00

Centre for Molecular Science Informatics

"Thinking (and looking) out of the box - new tricks for molecular simulation and visualization"

Dr Marc Baaden, Institut de Biologie Physico-Chimque, Paris.

Unilever Lecture Theatre.

Tuesday 19 February 2013, 14:15-15:30

Pushing the frontiers of wavefunction based ab initio quantum chemistry

Professor Frank Neese (Max-Planck-Institute for Chemical Energy Conversion, Mülheim).

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Monday 11 February 2013, 16:00-17:00

Modeling of electrochemical interfaces at the atomic scale

Professor Jan Rossmeisl (Technical University of Denmark, Lyngby).

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 06 February 2013, 16:00-17:00

Physical Chemistry

Unpicking the local structure of adsorbate molecules on surfaces atom by atom

Professor Phil Woodruff, University of Warwick.

Pfizer Lecture Theatre, Department of Chemistry.

Monday 28 January 2013, 16:00-17:00

Theory, Dynamics, and Mechanisms of Cycloadditions

RSC Robert Robinson award Lecture

Professor Kendall Houk (University of California, Los Angeles).

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Thursday 17 January 2013, 16:00-17:00

Physical Chemistry

Title to be confirmed

Dr Lucy Carpenter (University of York).

Pfizer Lecture Theatre, Department of Chemistry.

Monday 03 December 2012, 16:00-17:00

Heat dissipation in nanoscale interfaces and thermodynamic efficiency of molecular machines

Dr Fernando Bresme (Imperial College).

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 28 November 2012, 14:15-15:15

Influence of the Topology of Single-Stranded RNAs on their Assembly in Viruses and Virus-like Particles

Professor Paul van der Schoot (Technische Universiteit Eindhoven).

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 21 November 2012, 14:15-15:15

Physical Chemistry

Watching Single Molecules

David Klenerman (University of Cambridge).

Pfizer Lecture Theatre, Department of Chemistry.

Monday 19 November 2012, 16:00-17:00

Selective adsorption of ions to aqueous interfaces and its effects on evaporation rates

RSC Faraday Lecture

Professor Richard Saykally (University of California, Berkeley).

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 14 November 2012, 14:15-15:15

On the origin of 2D electron gases in oxide heterostructures and similar systems: the physics and the chemistry of it

Emilio Artacho (CIC nanoGUNE Consolider and Cavendish Laboratory).

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 07 November 2012, 14:15-15:15

Centre for Molecular Science Informatics

"The mechanisms of solute flux through membrane channels from multi-microsecond equilibrium simulations"

Dr Martin Ulmschneider, Dept. of Biological Sciences, Birkbeck College, University of London.

Unilever Lecture Theatre.

Tuesday 30 October 2012, 14:15-15:30

Model potential approaches for treating excess electrons interacting with water clusters and fullerenes

Professor Ken Jordan (University of Pittsburgh).

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 03 October 2012, 14:15-15:15

Centre for Molecular Science Informatics

Successes and challenges in the prediction of P450 mediated drug metabolism

Professor Patrik Rydberg, University of Copenhagen, Department of Drug Design and Pharmacology.

Unilever Lecture Theatre.

Tuesday 04 September 2012, 14:00-15:30

Centre for Molecular Science Informatics

"Entropy and order parameters from ensembles generated by computer simulations"

Profressor Klaus Liedl, University of Innsbruck.

Unilever Lecture Theatre.

Wednesday 27 June 2012, 15:15-16:30

Dynamics of Biomolecules: from the Glass Transition to Drug Design

Prof. Jeremy Smith, Oak Ridge National Lab.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 20 June 2012, 14:15-15:15

Centre for Molecular Science Informatics

"Dynamics of Biomolecules: from the Glass Transition to Drug Design"

A joint Theory/UCC talk as part of the TMI Research Interest Group

Professor Jeremy C Smith, Oak Ridge National Laboratory.

Pfizer Lecture Theatre, Dept. of Chemistry.

Wednesday 20 June 2012, 14:15-15:30

Quantum Chemical Topology: constructing a novel force field with malleable atoms

Prof. Paul Popelier, University of Manchester.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 06 June 2012, 14:15-15:15

Regenerating organs and other small challenges

[extra seminar]

Prof. Molly Stevens, Imperial College.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Monday 21 May 2012, 15:30-16:30

Mechanistic Characterization of Homogeneous Catalytic Processes for Water Splitting and CO2 Reduction

Prof. Christopher Cramer, University of Minnesota (TBC).

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 16 May 2012, 14:15-15:15

Topological Ring-Currents in Conjugated Systems

Dr Roger Mallion, School of Physical Sciences, University of Kent.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 02 May 2012, 14:15-15:15

Structures and Transformations of DNA-mediated Nanoparticle Assemblies: from Principles to Materials

Dr Oleg Gang, Brookhaven National Laboratory.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 25 April 2012, 14:15-15:15

Theory and Simulation of Biomolecular Systems: Surmounting the Challenge of Bridging the Scales

Note unusual day

Prof. Greg Voth, University of Chicago (CCP5 Lecturer).

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Monday 19 March 2012, 14:15-15:15

Understanding the Action of Proteins

Note unusual day

Prof. Peter Bolhuis, University of Amsterdam (CCP5 Lecturer).

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Thursday 15 March 2012, 14:15-15:15

How entropic forces can drive chromosome organisation

Prof. Bela Mulder, FOM Institute AMOLF.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 07 March 2012, 14:15-15:15

Physical Chemistry

Mechanical Atom Manipulation: Towards a Matter Compiler

Professor Philip Moriarty, University of Nottingham.

Pfizer Lecture Theatre, Department of Chemistry.

Tuesday 21 February 2012, 16:15-17:15

The Free Energy Landscape Analysis of Complex Dynamics: From Protein Folding to Chess and Biomarkers.

Dr Sergei Krivov, University of Leeds.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 15 February 2012, 14:15-15:15

Crystal energetics through quantum embedding

Prof. Fred Manby, University of Bristol.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 01 February 2012, 14:15-15:15

Centre for Molecular Science Informatics

Lessons from Yeast: Drug Uptake and Systems Biology

Dr Paul D Dobson, Department of Chemical & Biological Engineering, University of Sheffield.

Unilever Lecture Theatre.

Tuesday 31 January 2012, 14:00-15:30

Electrostatics and soft matter: from star-branched polyelectrolytes to patchy colloids

Prof. Christos Likos, University of Vienna.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 25 January 2012, 14:15-15:15

Mechanostability of proteins and virus capsids

Prof. Marek Cieplak, Polish Academy of Sciencies.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 18 January 2012, 14:15-15:15

DNA-DNA electrostatic helix specific interactions and their possible role in supercoiling

Dr Dominic Lee, Imperial College London.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 30 November 2011, 14:15-15:15

How fast folding proteins fold

Prof. Kresten Lindorff-Larsen, University of Copenhagen.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 23 November 2011, 14:15-15:15

Linnett Lecture: "Beyond Landscapes--the Far-from Equilibrium Cell"

Prof. Peter Wolynes, Rice University.

Dept. of Chemistry, Pfizer Lecture Theatre.

Friday 11 November 2011, 16:00-17:00

Simulation and modeling of materials with atomic detail at IBM: From biophysics to high-tech application

Prof. Glenn Martyna, IBM T.J. Watson Laboratory.

Department of Chemistry, Cambridge, Wolfson Lecture Theatre.

Thursday 10 November 2011, 16:00-17:00

Linnett Lecture: "The Theory of the Structural Glass Transition"

Joint Theory/Biological Seminar

Prof. Peter Wolynes, Rice University.

Dept. of Chemistry, Pfizer Lecture Theatre.

Wednesday 09 November 2011, 14:15-15:15

Linnett Lecture: "Recent Successes of the Energy Landscape Theory of Protein Folding"

Joint Theory/Physical Seminar

Prof. Peter Wolynes, Rice University.

Dept. of Chemistry, Pfizer Lecture Theatre.

Tuesday 08 November 2011, 16:00-17:00

Linnett Lecture: "Landscapes of Matter, Energy and Life"

Prof. Peter Wolynes, Rice University.

Dept. of Chemistry, Pfizer Lecture Theatre.

Thursday 03 November 2011, 15:30-16:30

Understanding interactions in complex systems: from quantum interpretative techniques to polarizable force fields.

Prof. Jean-Philip Piquemal, UPMC, Sorbonne Universités.

Department of Chemistry, Cambridge, Pfizer lecture theatre.

Wednesday 26 October 2011, 14:15-15:15

Physical Chemistry

Timescales of chemical reactions

Prof. Mike J Pilling CBE, School of Chemistry, University of Leeds.

Pfizer Lecture Theatre, Department of Chemistry.

Tuesday 25 October 2011, 16:15-17:15

Conformational dynamics of single protein molecules under load

Joint Theory/Biological Seminar

Prof. Matthias Rief, Technische Universität München.

Department of Chemistry, Cambridge, Unilever lecture theatre.

Wednesday 12 October 2011, 14:15-15:15

Centre for Molecular Science Informatics

"New Developments in Semiempirical MO Theory for Drug and Materials Design"

This Lecture is part of Professor Clark's MGMS Lecture tour

Professor Tim Clark, Friedrich-Alexander-Universität Erlangen-Nürnberg, Germany.

Pfizer Lecture Theatre, Dept. of Chemistry.

Thursday 22 September 2011, 14:00-15:30

ac313's list

Molecular Simulations in Structure-Based Drug Design

Dr Julien Michel, Royal Society University Research Fellow, School of Chemistry, University of Edinburgh.

Todd-Hamied Room, Department of Chemistry.

Thursday 07 July 2011, 15:30-16:30

Theoretical Chemistry

Predicting the Folding Behavior of Proteins with a Simple Statistical Model: from qualitative to quantitative descriptions

Dr Pierpaolo Bruscolini, University of Zaragoza.

Unilever Lecture Theatre, Department of Chemistry.

Wednesday 15 June 2011, 14:15-15:15

Theoretical Chemistry

What's wrong with density-functional theory?

Professor Nicola Marzari, University of Oxford.

Unilever Lecture Theatre, Department of Chemistry.

Wednesday 08 June 2011, 14:15-15:15

Theoretical Chemistry

Simulations of ionic liquids for energy applications

Professor Mathieu Salanne, Université Pierre et Marie Curie.

Unilever Lecture Theatre, Department of Chemistry.

Wednesday 01 June 2011, 14:15-15:15

Centre for Molecular Science Informatics

Exploring free-energy landscapes

Professor Daan Frenkel FRS, Cambridge University Centre for Computational Chemistry, Department of Chemistry.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Thursday 19 May 2011, 15:30-16:30

Centre for Molecular Science Informatics

The power of coarse-graining in biomolecular simulations

Professor Siewert-Jan Marrink, Groningen Biomolecular Sciences and Biotechnology Institute.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Thursday 19 May 2011, 14:00-15:30

Centre for Molecular Science Informatics

"Manipulating dynamics: Galilean-invariant friction and stochastic thermostats"

Professor Herman Berendsen, Groningen Biomolecular Sciences and Biotechnology Institute.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Wednesday 18 May 2011, 14:00-15:30

Centre for Molecular Science Informatics

"Molecular dynamics beyond molecules: principles for coarse-graining"

Professor Herman Berendsen, Groningen Biomolecular Sciences and Biotechnology Institute.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 17 May 2011, 14:00-15:30

Theoretical Chemistry

Soft matter physics and bacteria

Professor Gerard Wong, UCLA and the University of Illinois.

Unilever Lecture Theatre, Department of Chemistry.

Wednesday 11 May 2011, 14:15-15:15

Physical Chemistry

Very narrow lasers to measure wide lines: Frequency comb-referenced determination of pressure broadening, narrowing and shifts for remote sensing

Professor Trevor Sears, Brookhaven National Laboratory & Stony Brook University NY.

Pfizer Lecture Theatre, Department of Chemistry.

Tuesday 03 May 2011, 16:15-17:15

Theoretical Chemistry

An Ising-like Model for Protein Folding

Dr William Eaton, Laboratory of Chemical Physics, NIDDK, National Institutes of Health, USA.

Wolfson Lecture Theatre, Department of Chemistry.

Wednesday 20 April 2011, 14:15-15:15

Theoretical Chemistry

The theory of single molecule force and fluorescence spectroscopy

Dr Attila Szabo, Laboratory of Chemical Physics, NIDDK, National Institutes of Health, USA.

Wolfson Lecture Theatre, Department of Chemistry.

Wednesday 13 April 2011, 14:15-15:15

Physical Chemistry

RSC Faraday Lecture

The Molecular Dance in Surface Reactions Followed a-Molecule-at-a-Time by STM

Professor John Polanyi, University of Toronto.

Pfizer Lecture Theatre, Department of Chemistry.

Thursday 07 April 2011, 16:15-17:15

Theoretical Chemistry

Generalized-ensemble algorithms: efficient conformational sampling techniques for biomolecular simulations

Professor Yuko Okamoto, Nagoya University, Japan.

Wolfson Lecture Theatre, Department of Chemistry.

Wednesday 06 April 2011, 16:00-17:00

Theoretical Chemistry

Quantum nuclear effects on the dynamics and spectroscopy of large molecules in the gas phase. Are they really important?

Dr Florent Calvo, University of Lyon.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 16 March 2011, 14:15-15:15

Inorganic Chemistry

Modelling synthesis and catalytic applications of doped AlPOs

Inorganic/Theoretical Joint Seminar

Dr Furio Cora, University College London.

Unilever Lecture Theatre, Department of Chemistry.

Monday 14 March 2011, 15:30-16:30

Theoretical Chemistry

Modelling synthesis and catalytic applications of doped AIPOs

Dr Furio Cora.

Unilever Lecture Theatre, Department of Chemistry.

Monday 14 March 2011, 15:30-16:30

Physical Chemistry

Physical Chemistry Graduate Seminar

David Madden, Matthew Ashford, Isabella Stocker.

Pfizer Lecture Theatre, Department of Chemistry.

Friday 11 March 2011, 16:00-17:00

Theoretical Chemistry

Accurate and efficient calculation of electronic energies through explicitly-correlated wave functions

Dr David Tew, University of Bristol.

Todd-Hamied Room, Department of Chemistry.

Wednesday 09 March 2011, 14:15-15:15

Physical Chemistry

Vehicle exhaust nanoparticles: sources and control.

Dr Martyn Twigg - previously Chief Scientist of Johnson Matthey.

Pfizer Lecture Theatre, Department of Chemistry.

Tuesday 08 March 2011, 16:15-17:15

Centre for Molecular Science Informatics

"Bioactivity Mapping of Chemical Space"

Dr Jordi Mestres, IMIM, Barcelona Biomedical Reseach Park.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 08 March 2011, 14:15-15:30

Physical Chemistry

What surfactants do at interfaces

Professor Robert Thomas, University of Oxford.

Pfizer Lecture Theatre, Department of Chemistry.

Tuesday 01 March 2011, 16:15-17:15

Theoretical Chemistry

Dominant reaction pathways of macromolecules: from classical to quantum mechanical calculations

Dr Pietro Faccioli, University of Trento.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 23 February 2011, 14:15-15:15

Centre for Molecular Science Informatics

Neurotransmitter transporters: from ligand-based to systems chemical biology approaches

Professor Olivier Taboureau, Center for Biological Sequence Analysis, Technical University of Denmark.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 22 February 2011, 14:15-15:30

Centre for Atmospheric Science seminars, Chemistry Dept.

Isotopic constraints on atmospheric methane sources

Dr Rebecca Fisher, Royal Holloway University of London.

Unilever Lecture Theatre, Department of Chemistry.

Monday 21 February 2011, 14:15-15:15

Theoretical Chemistry

The PhaseChip: manipulating phase diagrams with microfluidics

Professor Seth Fraden, Brandeis University.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 16 February 2011, 14:15-15:15

Theoretical Chemistry

Under pressure: quasi-high pressure effects in nano-pores

Professor Keith Gubbins, North Carolina State University.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 09 February 2011, 14:15-15:15

Centre for Molecular Science Informatics

Toxicity from Predicting Chemistry - Categories, Read-Across and Integrated Testing Strategies

Professor Mark Cronin, Liverpool John Moores University.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 08 February 2011, 14:15-15:30

Theoretical Chemistry

New correlations in Material Arrest and Failure: Insight from Colloidal Glasses

Dr Peter Schall, University of Amsterdam.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 02 February 2011, 14:15-15:15

Theoretical Chemistry

Geometrical aspects of hydrophobic hydration

Dr Joachim Dzubiella, Technische Universität München.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 26 January 2011, 14:15-15:15

Theoretical Chemistry

Title to be confirmed

Dr Giovanni Bussi, Statistical and Biological Physics Sector, SISSA, Trieste.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 01 December 2010, 14:15-15:15

Theoretical Chemistry

Quantum dynamics of chemical reactions

Royal Society of Chemistry Liversidge Lecture

Professor David Clary FRS, University of Oxford.

Wolfson Lecture Theatre, Department of Chemistry.

Wednesday 24 November 2010, 14:15-15:15

Centre for Molecular Science Informatics

"Visualising and Predicting Organic Reactivity"

Dr Scott L Cockroft, Lecturer in Organic Chemistry, University of Edinburgh.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 23 November 2010, 14:15-15:30

Theoretical Chemistry

Title: From coarse-grained models of fibril formation to atomistic details of potential inhibitors

Joint Theoretical/Biophysical Colloquium *** NOTE: UNUSUAL TIME: 10:30 AM ***

Amedeo Caflish, University of Zurich.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 17 November 2010, 10:30-11:30

Centre for Molecular Science Informatics

“Accurate in-silico predictions can halve costs for experimental ADME Tox studies”

Dr Igor Tetko, Institute for Bioinformatics & Systems Biology, Neuherberg.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 16 November 2010, 14:15-15:15

Physical Chemistry

Polymeric Multilayer Capsules in Materials- and Biosciences

BP Visiting Lecturer Prof. Helmuth Möhwald, Max Planck Institute of Colloids and Interfaces.

BP Institute, Madingley Rise, Madingley Road, Cambridge.

Thursday 11 November 2010, 11:30-12:30

Physical Chemistry

Multifunctional Polymer Films and Coatings

BP Visiting Lecturer Prof. Dr. Dr. h.c., Helmuth Möhwald, Max Planck Institute of Colloids and Interfaces.

Pfizer Lecture Theatre, Department of Chemistry.

Wednesday 10 November 2010, 14:30-15:30

Theoretical Chemistry

Metal-mediated molecular traps and junctions: a computational design

Dr Fedor Naumkin, University of Ontario Institute of Technology.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 10 November 2010, 14:15-15:15

Physical Chemistry

Amphiphide Monolayers to study interfacial interactions

There will be a reception following this lecture in the Todd Hamied.

BP Visiting Lecturer Prof. Dr. Dr. h.c., Helmuth Möhwald, Max Planck Institute of Colloids and Interfaces.

Pfizer Lecture Theatre, Department of Chemistry.

Tuesday 09 November 2010, 14:30-15:30

Centre for Molecular Science Informatics

'“Multi-Scale Methods for the Investigation of Biological Structures and Processes”

Professor Marcus Elstner, Karlsruhe Institute of Technology.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 09 November 2010, 14:15-15:30

Theoretical Chemistry

Gaussian Approximation Potentials: quantum mechanical accuracy without electrons

Dr Gabor G. Csányi, Engineering Laboratory, University of Cambridge.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 03 November 2010, 14:15-15:15

Theoretical Chemistry

Computational analysis of protein-protein interactions: from specific effects to protein ecology

Dr Bojan Zagrovic, Max F. Perutz Laboratories, University of Vienna.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 27 October 2010, 14:15-15:15

Centre for Molecular Science Informatics

Exploring chemico-biological interactions using connectivity mapping

Dr Timothy Gant, MRC Toxicology Unit, University of Leicester.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 26 October 2010, 14:15-15:30

Theoretical Chemistry

Continents, islands, and archipelagos: simulations of human microbial biodiversity and biogeography

Dr Patrick Warren, Unilever R & D Port Sunlight.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 20 October 2010, 14:15-15:15

Physical Chemistry

"From clays to the cytosol - approaches for characterising soft matter"

Professor Athene Donald ( Director, Physics of Medicine, Cavendish Laboratory).

Pfizer Lecture Theatre, Department of Chemistry.

Tuesday 19 October 2010, 16:15-17:15

Centre for Molecular Science Informatics

The bacterial outer membrane: capturing the details with molecular dynamics simulations

Dr Syma Khalid, School of Chemistry, University of Southampton.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 19 October 2010, 14:15-15:30

Centre for Molecular Science Informatics

Application of Informatics within Unilever

Dr Ian Stott, Informatics & Maths Leader, Unilever R & D, Port Sunlight.

Todd Hamied Room, Dept. of Chemistry.

Wednesday 13 October 2010, 14:15-15:30

Theoretical Chemistry

Far-from-equilibrium magnetic suspensions: nontrivial dynamic patterns and self-assembled swimmers

Dr Alexey Snezhko, Materials Science Division, Argonne National Laboratory.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 13 October 2010, 14:15-15:15

Centre for Atmospheric Science seminars, Chemistry Dept.

Atmospheric Reactions of Peroxy Radicals – Key Intermediates in Ozone Formation and Loss

NOTE unusual DAY and LOCATION Joint with Physical Chemistry

Dr Geoff Tyndall, NCAR Colorado USA.

Pfizer Lecture Theatre, Department of Chemistry.

Tuesday 12 October 2010, 14:15-15:15

Theoretical Chemistry

LeuRS Synthetase: An example of water-mediated editing reaction in a hybrid RNA/protein system

Dr Mauro Boero, University of Strasbourg, Institut de Physique et Chimie des Materiaux de Strasbourg (IPCMS).

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 06 October 2010, 14:15-15:15

Centre for Molecular Science Informatics

Past, present, and future of semiempirical methods

Dr James J P Stewart, Stewart Computational Chemistry, Colorado Springs, USA.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Thursday 16 September 2010, 14:15-15:30

Centre for Molecular Science Informatics

Challenges in rational computer aided enzyme design

Professor Arieh Warshe, University of Southern California.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Thursday 02 September 2010, 14:15-15:30

Centre for Molecular Science Informatics

In Silico Drug discovery and molecular library focusing

Professor Amiram Goldblum, The Institute of Drug Research, Faculty of Medicine The Hebrew University of Jerusalem.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Wednesday 30 June 2010, 16:00-17:30

Theoretical Chemistry

Simulation studies of the phase behaviour of colloidal dispersions

Professor Nigel Wilding, University of Bath.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 09 June 2010, 14:15-15:15

Theoretical Chemistry

In search of biaxial fluid phase in mixtures of rod and plate like molecules

Professor George Jackson, Imperial College London.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 02 June 2010, 14:15-15:15

Theoretical Chemistry

Quantum Dynamics of Photosynthetic Light Harvesting: Excitation Energy Transfer in Nano Bio Structures

Professor David Coker, University College Dublin.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 26 May 2010, 14:15-15:15

Theoretical Chemistry

Symmetry, equivalence and molecular self-organisation

Dr Jack Douglas, National Institute of Standards & Technology (NIST).

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 19 May 2010, 14:15-15:15

Theoretical Chemistry

Surface properties of amorphous silica from a reactive force field model

Professor Pietro Ballone, Queen's University Belfast.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 12 May 2010, 14:15-15:15

Theoretical Chemistry

Free Energy methods to study complex biological phenomena

Dr Francesco Gervasio, Spanish National Cancer Research Centre, Madrid.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 05 May 2010, 14:15-15:15

Theoretical Chemistry

Anomalous Liquids

Professor Giancarlo Franzese, University of Barcelona.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 28 April 2010, 14:15-15:15

Centre for Molecular Science Informatics

"Modelling (skin) lipid bilayers"

Dr Massimo Noro, Unilever Discover, Port Sunlight.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 20 April 2010, 14:15-15:15

Theoretical Chemistry

Electrostatic interactions between macromolecules in the weak and strong coupling limit

Professor Rudolf Podgornik, Josef Stefan Institute, Slovenija.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 10 March 2010, 14:15-15:15

Centre for Molecular Science Informatics

"New approaches to virtual screening of molecules and reactions"

Professeur Alexandre Varnek, Faculté de Chimie, Université de Strasbourg,.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Monday 08 March 2010, 12:00-13:30

Centre for Molecular Science Informatics

"Precise Distance Measurements in Complex Biological Systems"

Professor Garland Marshall, Centre for Computational Biology, Washington University.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Friday 05 March 2010, 14:00-15:00

Theoretical Chemistry

The interfacial tension of nanoscopic oil droplets in water is hardly influenced by SDS surfactant

Dr Sylvie Roke, Max-Planck Institute for Metals Research.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 03 March 2010, 14:15-15:15

Centre for Molecular Science Informatics

"Chemical Biology and Chemogenomics in Drug Discovery"

Professor Hugo Kubinyi, Weisenheim am Sand.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 02 March 2010, 14:15-15:15

Theoretical Chemistry

Excursions on permutationally invariant high dimensional potential energy surfaces

Professor Joel Bowman, Emory University.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 24 February 2010, 14:15-15:15

Theoretical Chemistry

Fluctuation induced forces: The critical Casimir effect

Professor Clemens Bechinger, Universität Stuttgart.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 17 February 2010, 14:15-15:15

Theoretical Chemistry

No Lecture as Royal Society of Chemistry Meeting

Speaker to be confirmed.

Venue to be confirmed.

Wednesday 10 February 2010, 00:00-00:00

Theoretical Chemistry

New Approaches to Conformation Dynamics of Biomolecules

Dr Frank Noé, Freie Universität Berlin.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 03 February 2010, 14:15-15:15

Theoretical Chemistry

Dynamically-coupled Enzyme Catalysis: Insight from Simulation

Professor Mike Sutcliffe, University of Manchester.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 27 January 2010, 14:15-15:15

Theoretical Chemistry

Water and Hydrogen-Bond Dynamics in Aqueous Solutions

Dr Damien Laage, Ecole Normale Supérior Paris.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 20 January 2010, 14:15-15:15

Centre for Molecular Science Informatics

Machine like functions at the molecular level

Prof. Dr. Rainer Herges, Otto-Diels-Institut für Organische Chemie, Universität zu Kiel.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 19 January 2010, 14:15-15:15

Theoretical Chemistry

Ions at Aqueous Interfaces: From Water Surface to Hydrated Proteins

Professor Pavel Jungwirth, Academy of Sciences of the Czech Republic.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 13 January 2010, 14:15-15:15

Theoretical Chemistry

Beyond the local approximation: wave-function based correlated methods for solids

Professor Georg Kresse, Universität Wien.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 02 December 2009, 14:15-15:15

Theoretical Chemistry

Long Range Magnetic Interactions in Pure Carbon Materials

Professor Nicholas M Harrison, Imperial College of Science, Technology and Medicine, London.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 25 November 2009, 14:15-15:15

Centre for Molecular Science Informatics

"Cheminformatics and Metabolism research and services at the European Bioinformatics Institute"

Dr Christoph Steinbeck Head,Chemoinformatics & Metabolism, EBI.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 24 November 2009, 14:15-15:15

Theoretical Chemistry

Modeling Protein Aggregation

Professor Srikanth Sastry, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 18 November 2009, 14:15-15:15

Centre for Molecular Science Informatics

Crawling Across the Web of Chemistry Using ChemSpider

Dr Antony Williams, VP Strategic Development, ChemSpider, RSC, Wake Forest USA.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 17 November 2009, 14:15-15:15

Theoretical Chemistry

Explicit and implicit microion representations of dispersions of oppositely charged nanoparticles: expectations and surprises

Professor Jean-Pierre Hansen FRS, Emeritus 1968 Professor of Chemistry, Cambridge and Emeritus Professor of Physics, Ecole Normale Supérieure de Lyon.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 11 November 2009, 14:15-15:15

Centre for Molecular Science Informatics

"Adventures with Field Points: virtual screening, scaffold-hopping and beyond"

Dr Caroline Low, Drug Discovery Centre, ICL.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 10 November 2009, 14:15-15:15

Theoretical Chemistry

Hydrogen bonding structure and ultrafast dynamics of bulk, interfacial, and confined water

(Joint Theory/Physical Seminar)

Professor James L Skinner, University of Wisconsin.

Pfizer Lecture Theatre, Department of Chemistry.

Wednesday 04 November 2009, 14:15-15:15

Centre for Molecular Science Informatics

We regret that this talk has been cancelled "Structure and function of membrane transporters"

Professor So Iwata, David Blow Chair of Biophysics, Imperial College London.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 03 November 2009, 14:15-15:15

Theoretical Chemistry

Single-molecule force spectroscopy: theory, analysis, interpretation

Professor Olga K Dudko, University of California at San Diego.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 28 October 2009, 14:15-15:15

Theoretical Chemistry

Incorporation of electronic quantum effects in molecular simulations: Applications of QM/MM Models in Solution Chemistry

Dr Thomas Hofer, University of Innsbruck.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 21 October 2009, 14:15-15:15

Theoretical Chemistry

Coarse-grained simulations of DNA nanodevices, the self-assembly of virus-like objects and the evolution of protein complexes

Dr Jonathan Doye, University of Oxford.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 14 October 2009, 14:15-15:15

Centre for Molecular Science Informatics

"Calculating selectivities in homogeneous catalysis"

Professor Per-Ola Norrby, Department of Chemistry, University of Gothenburg,.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Tuesday 13 October 2009, 14:15-15:15

Theoretical Chemistry

Computational Studies of Structures and Dynamics of Aqueous Interfaces using Polarizable Potential Models

Dr Liem Dang, Pacific Northwest National Laboratory.

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 07 October 2009, 14:15-15:15

Centre for Molecular Science Informatics

Theoretical and Experimental Studies on Reactions of Organoboranes

Dr Silvina Pellegrinet (Universidad Nacional de Rosario, Argentina).

Room U2 02, Unilever Centre for Molecular Informatics, Department of Chemist.

Friday 24 July 2009, 09:00-10:00

Centre for Molecular Science Informatics

Towards realistic computer modeling of large condensed molecular systems

Dr Maxim Fedorov (Max Planck Institute, Leipzig).

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Dept. of Chemistry.

Wednesday 01 July 2009, 14:15-15:15

Centre for Molecular Science Informatics

Nanofluidics

Professor Nick Quirke, Nano-bio Physics, University College Dublin.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Tuesday 26 May 2009, 14:15-15:15

Centre for Molecular Science Informatics

Probing the Nature of Asymmetric Hydrogenation of Ketones Catalyzed by Transitional Metal Bifunctional Catalysts

Professor Ming Lei, Beijing University of Chemical Technology.

Todd-Hamied Room, Department of Chemistry.

Tuesday 19 May 2009, 09:30-10:30

Centre for Molecular Science Informatics

“SORD and open access for academics to chemical reaction data”

Dr Dick Wife, SORD.

Room U2 02, Unilever Centre for Molecular Informatics, Department of Chemist.

Wednesday 13 May 2009, 14:15-15:15

Centre for Molecular Science Informatics

“Capturing process: In silico, in laboratorio, and all the messy in-between”

Dr Cameron Neylon, University of Southampton.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Tuesday 12 May 2009, 14:15-15:15

Centre for Molecular Science Informatics

“Noise and the accurate determination of microbial diversity from pyrosequencing data”

Dr Christopher Quince, University of Glasgow.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Wednesday 06 May 2009, 12:00-13:00

Centre for Molecular Science Informatics

"Sense and Non-Sense in Drug Discovery"

Professor Tudor Oprea, University of New Mexico School of Medicine.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Wednesday 22 April 2009, 14:00-15:00

Centre for Molecular Science Informatics

The Baeyer Villiger Reaction: Ionic or Neutral

Professor Nelaine Mora-Diez, Thompson Rivers University.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Thursday 02 April 2009, 11:00-12:00

Physical Chemistry

Redox chemistry of diamond

http://www.ch.cam.ac.uk/events/colloquia/phys.html

Dr Katherine Holt (University College London).

Pfizer Lecture Theatre, Department of Chemistry.

Tuesday 10 March 2009, 14:15-15:15

Physical Chemistry

Graduate Student Seminars

http://www.ch.cam.ac.uk/events/colloquia/phys.html

Rachel Pike, Amy Stevens.

Pfizer Lecture Theatre, Department of Chemistry.

Tuesday 03 March 2009, 14:15-15:15

Physical Chemistry

Graduate Student Seminars

http://www.ch.cam.ac.uk/events/colloquia/phys.html

Neil Dickson, Tamsin Phillips.

Pfizer Lecture Theatre, Department of Chemistry.

Tuesday 24 February 2009, 14:15-15:15

Physical Chemistry

Graduate Student Seminars

http://www.ch.cam.ac.uk/events/colloquia/phys.html

Andrew Cassidy, Paul Dunne.

Pfizer Lecture Theatre, Department of Chemistry.

Tuesday 17 February 2009, 14:15-15:15

Physical Chemistry

It's not (all) --rocket-- atmospheric science

http://www.ch.cam.ac.uk/events/colloquia/phys.html

Professor John Pyle (University of Cambridge).

Pfizer Lecture Theatre, Department of Chemistry.

Tuesday 10 February 2009, 14:15-15:15

Physical Chemistry

Density functional simulation of a fast-ion conducting glass

http://www.ch.cam.ac.uk/events/colloquia/phys.html

Professor David Drabold (Ohio University).

Pfizer Lecture Theatre, Department of Chemistry.

Tuesday 03 February 2009, 14:15-15:15

Physical Chemistry

Bionanoscience

Professor Gil Lee – University College Dublin.

Pfizer Lecture Theatre, Department of Chemistry.

Tuesday 27 January 2009, 14:15-15:15

Theoretical Chemistry

Understanding glass transition on the basis of elastic interactions in a liquid

http://www.ch.cam.ac.uk/events/colloquia/theo.html

Professor Kostya Trachenko (Department of Earth Sciences, University of Cambridge).

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 21 January 2009, 14:15-15:15

Physical Chemistry

How physics can be applied to biological problems

http://www.ch.cam.ac.uk/events/colloquia/phys.html

Dr Pietro Cicuta (University of Cambridge).

Pfizer Lecture Theatre, Department of Chemistry.

Tuesday 20 January 2009, 16:15-17:15

Theoretical Chemistry

Exchange and Dynamic Correlation

Professor Nicholas Handy FRS (Department of Chemistry, University of Cambridge).

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 03 December 2008, 14:15-15:15

Physical Chemistry

Preparation and Properties of Pharmaceutical Cocrystals

GRADUATE SEMINARS

Shyam Karki.

Pfizer Lecture Theatre, Department of Chemistry.

Tuesday 02 December 2008, 16:15-17:15

Centre for Molecular Science Informatics

Non-covalent interactions: insight into solvation, bio-molecular structure and drug action

Dr James Platts, Dept. of Chemistry, Cardiff University.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Tuesday 02 December 2008, 14:15-15:15

Physical Chemistry

Finding new radicals and new electronic states in complex environments

Dr Timothy Schmidt (University of Sydney).

Pfizer Lecture Theatre, Department of Chemistry.

Wednesday 26 November 2008, 16:15-17:15

Theoretical Chemistry

A simple model of molecular conduction and a new use for characteristic polynomials

Professor Patrick Fowler (University of Sheffield).

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 26 November 2008, 14:15-15:15

Physical Chemistry

Insights in heterogeneous catalysis mechanisms from DFT calculations

Dr Philippe Sautet (ENS, Lyon).

Pfizer Lecture Theatre, Department of Chemistry.

Tuesday 25 November 2008, 16:15-17:15

Centre for Molecular Science Informatics

Infinitesimal Rigidity and Graph Clustering across Time-scales: Coarse-graining biomolecular assemblies from the bottom-up

Dr. Sophia Yaliraki, Dept. of Chemistry, Imperial College London.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Tuesday 25 November 2008, 14:15-15:15

Theoretical Chemistry

Multiscale modelling of catalytic nanoparticles for CNT synthesis

Dr James Elliot (Department of Materials Science & Metallurgy, University of Cambridge).

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 19 November 2008, 14:15-15:15

Physical Chemistry

Chemical Activity on Graphene Under Stress

Dr Pedro de Andres (CSIC, Madrid).

Pfizer Lecture Theatre, Department of Chemistry.

Tuesday 18 November 2008, 16:15-17:15

Centre for Molecular Science Informatics

Molecular flexibility and recognition in proteins and nucleic acids

Dr. Charles Laughton, School of Pharmacy, The University of Nottingham.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Tuesday 18 November 2008, 14:15-15:15

Theoretical Chemistry

Intermolecular Coulombic Decay and Ultrafast Energy Transfer

Professor Lorenz Cederbaum (University of Heidelberg).

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 12 November 2008, 14:15-15:15

Physical Chemistry

Accelerating Chemistry & Biology: Intelligent Microfluidics

Professor Andrew de Mello (Imperial College).

Pfizer Lecture Theatre, Department of Chemistry.

Tuesday 11 November 2008, 16:15-17:15

Theoretical Chemistry

Non-equilibrium phase transitions in complex systems

Dr Sergei Taraskin (Department of Chemistry, University of Cambridge).

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 05 November 2008, 14:15-15:15

Centre for Molecular Science Informatics

Predicting Molecular Properties: the Role of Data Visualisation and Feature Selection

Prof. Ian Nabney, Neural Computing Research Group, School of Engineering and Applied Science, Aston University.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Tuesday 04 November 2008, 14:15-15:15

Physical Chemistry

Atmospheric Aerosols: Their Effect on Climate and on Human Health

Dr Markus Kalberer (University of Cambridge).

Pfizer Lecture Theatre, Department of Chemistry.

Tuesday 04 November 2008, 14:15-15:15

Theoretical Chemistry

Cold Molecules: Production and Control

Professor Jeremy Hutson (University of Durham).

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 29 October 2008, 14:15-15:15

Physical Chemistry

Particle Engineering: Role of Surface Chemistry

Dr Jerry Heng (Imperial College).

Pfizer Lecture Theatre, Department of Chemistry.

Tuesday 28 October 2008, 14:15-15:15

Theoretical Chemistry

Entropy as an ordering force

Inaugural Lecture

Professor Daan Frenkel FMRS (Department of Chemistry, University of Cambridge).

Wolfson Lecture Theatre, Department of Chemistry.

Wednesday 22 October 2008, 14:15-15:15

Theoretical Chemistry

Dynamics on the way to forming glass: past, present and future

Professor David Chandler (University of California at Berkeley).

Wolfson Lecture Theatre, Department of Chemistry.

Wednesday 15 October 2008, 14:15-15:15

Centre for Molecular Science Informatics

Protein Structure Bioinformatics as One Tool to Improve Human Health

Prof. Gert Vriend, Nijmegen Centre for Molecular Life Sciences.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Tuesday 14 October 2008, 14:15-15:15

Theoretical Chemistry

Quantum transitions in Lennard-Jones clusters

Professor Vladimir Mandelshtam (University of Southern California).

Unilever Lecture Theatre, Unilever Centre, Department of Chemistry.

Wednesday 08 October 2008, 14:15-15:15

Centre for Molecular Science Informatics

Representation and predictive modeling of complex biomolecular datasets

Prof. Alexander Tropsha, School of Pharmacy, The University of North Carolina at Chapel Hill.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Friday 26 September 2008, 14:00-15:00

Centre for Molecular Science Informatics

Molecular Informatics for Drug Discovery

Prof. Jacob de Vlieg, Organon.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Tuesday 10 June 2008, 14:15-15:15

Centre for Molecular Science Informatics

Protein structure bioinformatics as one tool to improve human health

Prof. Gert Vriend, Nijmegen Centre for Molecular Life Sciences.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Tuesday 03 June 2008, 14:15-15:15

Centre for Molecular Science Informatics

Quantum and classical partition functions of water from computer simulation

Dr. Richard Henchman, School of Chemistry, University of Manchester.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Friday 16 May 2008, 15:00-16:00

Centre for Molecular Science Informatics

Developing Quantum Topological Molecular Similarity (QTMS)

Dr. Paul Popelier, School of Chemistry, University of Manchester.

Wolfson Lecture Theatre, Department of Chemistry.

Tuesday 29 April 2008, 14:15-15:15

Centre for Molecular Science Informatics

Using Ontology to Classify Members of a Protein Family

Dr. Robert Stevens, School of Computer Science, University of Manchester.

Todd-Hamied Room, Department of Chemistry.

Monday 14 April 2008, 14:15-15:15

Centre for Molecular Science Informatics

Translating Chemogenomics into Medicinal Benefit

Prof. Andrew Hopkins, College of Life Sciences, University of Dundee.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Tuesday 11 March 2008, 14:15-15:15

Centre for Molecular Science Informatics

Protein folding - going in the right direction

Dr. Charlotte Deane, Dept. of Statistics, University of Oxford.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Tuesday 04 March 2008, 14:15-15:15

Centre for Molecular Science Informatics

Analysis of Antibody Sequence and Structure

Dr. Andrew Martin, Dept. of Biochemistry and Molecular Biology, University College London.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Tuesday 19 February 2008, 14:15-15:15

Centre for Molecular Science Informatics

QM to QSAR

Prof. Jonathan Hirst, School of Chemistry, University of Nottingham.

Unilever Lecture Theatre, Unilever Centre for Molecular Informatics, Department of Chemist.

Tuesday 12 February 2008, 14:15-15:15