Computational Electrochemistry in Atomic scale: A brief history, applications and current stage of its development

Dr. Seung-Jae Shin School of Energy and Chemical Engineering, UNIST.

Unilever Lecture Theatre, Department of Chemistry.

Monday 14 July 2025, 14:00-15:00

Layered Electrides: What They Are, What They Do, and What Can They Do

Adrian Rumson, Dalhousie University.

Unilever Lecture Theatre, Department of Chemistry.

Friday 13 June 2025, 14:30-15:30

An Introduction to Neurodiversity

Dr Scott Gorman.

Unilever Lecture Theatre, Department of Chemistry.

Wednesday 04 June 2025, 14:30-15:30

Adaptive Hybrid Density Functionals

Dr Alastair Price, University of Toronto.

Unilever Lecture Theatre, Department of Chemistry.

Wednesday 29 May 2024, 14:30-15:30

Computational Roadmap of Emerging Materials: Implications of Piezochromism and Rashba Phenomena

Dr Sudip Chakraborty, Harish-Chandra Research Institute Allahabad.

Unilever Lecture Theatre, Department of Chemistry.

Tuesday 12 December 2023, 15:00-16:00

Towards Operando Modelling of Zeolites

Dr. Christopher Heard, Charles University.

Unilever Lecture Theatre, Department of Chemistry.

Monday 20 November 2023, 11:00-12:00

Chemicals and fuels from CO2 via thermo and electrochemical routes: Insights from quantum chemistry

Prof. Felix Studt, Karlsruhe Institute of Technology.

Unilever Lecture Theatre, Department of Chemistry.

Friday 13 October 2023, 11:00-12:00

Illuminating the Quantum Dynamics in Photoelectrochemistry

Special Lennard-Jones Centre seminar

Dr Thomas Sayer, University of Colorado Boulder.

Unilever Lecture Theatre, Department of Chemistry.

Thursday 14 September 2023, 14:00-15:00

In Search of Coulson's Lost Theorem

Professor Patrick Fowler, University of Sheffield.

Todd Hamied Room, Yusuf Hamied Department of Chemistry.

Wednesday 31 May 2023, 14:30-15:30

Transcorrelated method for periodic systems

https://zoom.us/j/98420964527?pwd=K2NzWXBWZjZLd2MzaktMOXcxV3pDUT09 Meeting ID: 984 2096 4527 Passcode: 933217

Professor Masayuki Ochi, Osaka University Japan.

Zoom.

Thursday 18 May 2023, 11:00-12:00

Some new perspectives on old problems: From water to materials and back again.

Professor Michael Klein, Temple University.

Unilever Lecture Theatre, Department of Chemistry.

Wednesday 14 December 2022, 14:30-15:30

Dispersion Interactions in Density-Functional Theory and Application to Molecular Crystal-Structure Prediction

Professor Erin Johnson, Dalhousie University.

Unilever Lecture Theatre, Department of Chemistry.

Monday 05 August 2019, 14:00-15:00

Molecular Theory of Ion Transport through Liquid-Liquid Interfaces

Professor Akihiro Morita, Tohoku University.

Unilever Lecture Theatre, Department of Chemistry.

Monday 29 April 2019, 14:15-15:15

Unlocking new potentials: Incorporating atomic-level anisotropy and improved radial dependencies into simple intermolecular force fields

Mary Van Vleet, University of Wisconsin-Madison.

Unilever Lecture Theatre, Department of Chemistry.

Friday 23 June 2017, 12:00-12:40

Theoretical Chemistry Informal Symposium

Fatima Baldo & Nadia Petersen.

Unilever Lecture Theatre, Department of Chemistry.

Wednesday 30 November 2016, 16:30-18:00

Network Properties of Atomic Clusters

Thesis Seminar

John Morgan (University of Cambridge).

Unilever Lecture Theatre, Department of Chemistry.

Friday 25 November 2016, 12:00-12:40

Development of the first proteochemometric model to understand the selectivity of bromodomains for small molecule inhibitors

1st Year PhD Report

Kathryn Giblin (University of Cambridge).

Unilever Lecture Theatre, Department of Chemistry.

Friday 18 November 2016, 12:20-12:40

Insights into compound mode-of-action by exploring gene expression space

1st Year PhD Report

Benjamin Alexander-Dann (University of Cambridge).

Unilever Lecture Theatre, Department of Chemistry.

Friday 18 November 2016, 12:00-12:20

Mapping the molecular landscape of disease

1st Year PhD Report

Erin Oerton (University of Cambridge).

Unilever Lecture Theatre, Department of Chemistry.

Friday 11 November 2016, 12:20-12:40

Lattice models for DNA origami self-assembly

1st Year PhD Report

Alexander Cumberworth (University of Cambridge).

Unilever Lecture Theatre, Department of Chemistry.

Friday 11 November 2016, 12:00-12:20

Predictive Multiscale Modelling: Multidisciplinary Challenges for the Future of Computational Chemistry

Dr. Judith B. Rommel (University of Cambridge).

Unilever Lecture Theatre, Department of Chemistry.

Friday 04 November 2016, 12:00-12:40

Stochastic Coupled Cluster in Model Solid Systems

1st Year PhD Report

Verena Neufeld (University of Cambridge).

Unilever Lecture Theatre, Department of Chemistry.

Friday 28 October 2016, 12:20-12:40

Synthesis and Analysis of Nanobody Sequence and Structure Data

1st Year PhD Report

Laura Mitchell (University of Cambridge).

Unilever Lecture Theatre, Department of Chemistry.

Friday 28 October 2016, 12:00-12:20

Applying Stochastic Coupled Cluster Theory to the Solid State

1st Year PhD Report

Charlie Scott (University of Cambridge).

Unilever Lecture Theatre, Department of Chemistry.

Friday 14 October 2016, 12:20-12:40

Energy Landscape Landscaping

1st Year PhD Report

Konstantin Roeder (University of Cambridge).

Unilever Lecture Theatre, Department of Chemistry.

Friday 14 October 2016, 12:00-12:20

Stochastic Coupled Cluster Theory

Alex Thom (University of Cambridge).

Unilever Lecture Theatre, Department of Chemistry.

Friday 07 October 2016, 12:00-12:40

Quantum dynamics in condensed phase using the non-perturbative hierarchical equations of motion approach

Qiang Shi, Institute of Chemistry, Chinese Academy of Sciences.

Unilever Lecture Theatre, Department of Chemistry.

Tuesday 30 August 2016, 12:00-13:00

The origin of anomalously high melting temperatures in gallium clusters

Nicola Gaston, University of Auckland.

Todd Hamied Room, Department of Chemistry.

Wednesday 29 June 2016, 14:00-15:00

Semi-stochastic and excited-state approaches in FCIQMC

Nicholas Blunt (Chemistry).

Unilever Lecture Theatre, Department of Chemistry.

Friday 10 June 2016, 12:00-12:40

Theoretical advances in aqueous ion solvation: Charge asymmetry

Dr Stephen J. Cox - University of California, Berkeley, College of Chemistry.

Unilever Lecture Theatre, Department of Chemistry.

Friday 03 June 2016, 12:00-12:40

How bonding topology affects polyacene spectra: design principles for singlet fission chromophores

Timothy Hele.

Unilever Lecture Theatre, Department of Chemistry.

Friday 27 May 2016, 12:00-12:40

Simple microscopic models of complex systems

Professor Jeremy Schofield (University of Toronto).

Unilever Lecture Theatre, Department of Chemistry.

Friday 20 May 2016, 12:00-12:40

In-Silico Prediction of Bioactive Small Molecules

Avid Afzal (University of Cambridge).

Unilever Lecture Theatre, Department of Chemistry.

Friday 13 May 2016, 12:00-12:40

DFT study of oxygen vacancies in pure and doped ceria for chemical looping reforming

Dr Rachel Kerber (Grey Group).

Unilever Lecture Theatre, Department of Chemistry.

Friday 06 May 2016, 12:00-12:40

Mechanism-of-action analysis of structurally and biologically similar compounds

2nd year PhD Talk

Azedine Zoufir.

Unilever Lecture Theatre, Department of Chemistry.

Friday 22 April 2016, 12:20-12:40

Assessment of broad-spectrum in vitro screening for toxicity profiling: Bioactivity space of target focussed and phenotypic assays

2nd year PhD Talk

Samar Mahmoud.

Unilever Lecture Theatre, Department of Chemistry.

Friday 22 April 2016, 12:00-12:20

Computer-Aided Rational Drug Design for Alzheimer’s Disease

Professor Donald F. Weaver, University of Toronto.

Unilever Lecture Theatre, Department of Chemistry.

Friday 04 March 2016, 12:00-12:50

Analysis of bonding patterns and reactivity in molecular systems exhibiting partial biradical character

Dr. Sotiris Xantheas, Pacific Northwest National Laboratory.

Unilever Lecture Theatre, Department of Chemistry.

Friday 19 February 2016, 12:00-12:40

ExoMol project: Molecular line lists for exoplanet and other hot atmospheres

Sergey Yurchenko.

Unilever Lecture Theatre, Department of Chemistry.

Friday 12 February 2016, 12:00-12:40

Using explicit correlation with FCIQMC

Thesis Seminar

Jennifer Kersten.

Unilever Lecture Theatre, Department of Chemistry.

Friday 29 January 2016, 12:00-12:40

The Phase Behavior of Deeply Supercooled Water: a Computational Perspective

Note unusual time

Pablo Debenedetti (Professor in Engineering and Applied Science and Dean for Research of Princeton University).

Unilever Lecture Theatre, Department of Chemistry.

Friday 22 January 2016, 14:00-15:00

Atom Tunnelling as a General Phenomenon in Chemistry: from the Interstellar Medium to Enzymes

Johannes Kaestner (Institute for Theoretical Chemistry, University of Stuttgart).

Unilever Lecture Theatre, Department of Chemistry.

Friday 15 January 2016, 12:00-12:40

Linked Coupled Cluster Monte Carlo

2nd Year PhD Talk

Ruth Franklin.

Unilever Lecture Theatre, Department of Chemistry.

Friday 27 November 2015, 12:20-12:40

Modelling Collective Behaviours of Bacterial Colonies

2nd Year PhD Talk

Matthew Griffiths.

Unilever Lecture Theatre, Department of Chemistry.

Friday 27 November 2015, 12:00-12:20

How does Evolution affect Protein Structure Prediction?

2nd Year PhD Talk

Emmy Qin.

Unilever Lecture Theatre, Department of Chemistry.

Friday 20 November 2015, 12:20-12:40

Atomistic and Locally Rigidified Energy Landscapes for Protein Folding

2nd Year PhD Talk

Jerelle Joseph.

Unilever Lecture Theatre, Department of Chemistry.

Friday 20 November 2015, 12:00-12:20

The Exact Functional

Aron Cohen (University of Cambridge).

Unilever Lecture Theatre, Department of Chemistry.

Friday 13 November 2015, 12:00-12:40

Quantum Monte Carlo without breaking the bank?

Robert Thomas.

Pfizer Lecture Theatre, Department of Chemistry.

Friday 23 October 2015, 12:00-13:00

Supercooled Dynamics and Potential Energy Landscape of a Molecular Glass-Former

1st Year PhD Talk

Sam Niblett.

Unilever Lecture Theatre, Department of Chemistry.

Friday 16 October 2015, 12:20-12:40

Novel Ways of Understanding Chemical Space Applied to Screening Library Design

1st Year PhD Talk

Stephanie Ashenden.

Unilever Lecture Theatre, Department of Chemistry.

Friday 16 October 2015, 12:00-12:20

Theory - Chemistry Research Interest Group

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

Sampling of RNA folding pathways

Tristan Cragnolini.

Unilever Lecture Theatre, Department of Chemistry.

Friday 09 October 2015, 12:00-12:40

Using Surfaces to Direct Microphase Separation

Clarion Tung (Department of Chemistry, Columbia University).

Unilever Lecture Theatre, Department of Chemistry.

Friday 11 September 2015, 13:30-14:30

How to beat biology: fine-tuning mechanical and structural properties on the macroscale through programmable nanomaterials

David Smith, Fraunhofer Institute for Cell Therapy and Immunology, Leipzig..

Todd Hamied Room, Dept. of Chemistry.

Friday 05 June 2015, 14:15-15:15

Density Embedding Methods: Quality Control and Efficiency for Large Metal Clusters

Dr. Judith B. Rommel, Department of Chemistry, University of Cambridge.

Unilever Lecture Theatre, Department of Chemistry.

Friday 29 May 2015, 14:15-15:15

The stress ensemble for granular packings

Silke Henkes, University of Aberdeen.

Todd Hamied Room, Dept. of Chemistry.

Friday 22 May 2015, 13:00-14:00

Modeling Molecular Solvation using Multiscale Continuum Theory and Fast Computational Algorithms

Jaydeep Barchan, Northeastern University.

Todd Hamied Room, Dept. of Chemistry.

Monday 18 May 2015, 14:15-15:15

Role of Pair and Higher Order Correlations in Entropy and Dynamics of Glass Forming Systems

Sarika Bhattacharyya, National Chemical Laboratory, Pune, India.

Todd Hamied Room, Dept. of Chemistry.

Monday 11 May 2015, 14:15-15:15

Natural Nanotechnology (aka Can iPods Grow on Trees?)

Chris Forman, University of Cambridge.

Wolfson Lecture Theatre, Dept. of Chemistry.

Friday 08 May 2015, 14:00-15:00

How to combine quantum Boltzmann statistics with classical mechanics

Tim Hele, University of Cambridge.

Unilever Lecture Theatre, Dept. of Chemistry.

Friday 24 April 2015, 14:15-15:15

Solving the Hartree-Fock equations using the finite element method

Michael Herbst.

Todd Hamied Room, Dept. of Chemistry.

Friday 13 March 2015, 13:00-14:00

Neurotransduction mechanism via GPCRs: alpha helix, the smallest spring in nature

Sinisa Vukovic, University of Cambridge.

Todd Hamied Room, Dept. of Chemistry.

Friday 06 March 2015, 13:00-14:00

Quantifying the Entropy of Binding for Water Molecules In Protein Cavities by Computing Correlations

David Huggins, University of Cambridge.

Todd Hamied Room, Dept. of Chemistry.

Friday 27 February 2015, 13:00-14:00

A back-stage tour of polymer phase behavior with self-consistent field theory

Nicholas Tito, University of Cambridge.

Unilever Lecture Theatre, Department of Chemistry.

Friday 20 February 2015, 13:00-14:00

Quasicrystals, Charge Ordering and the Quantum Hall Effect

Felix Flicker, University of Bristol.

Unilever Lecture Theatre, Department of Chemistry.

Friday 13 February 2015, 13:00-14:00

Nanoparticle growth and Ostwald ripening: aggregate growth, size distributions, and the breakdown of scaling

Prof. Dr. Juergen Vollmer, Max Planck Institute for Dynamics and Self-Organization (MPIDS), Goettingen, Germany.

Unilever Lecture Theatre, Department of Chemistry.

Friday 06 February 2015, 12:00-13:00

Reconsidering old questions with new simulation techniques: Fluctuations and Frank constants in polymeric liquid crystals

Dr. Kostas Daoulas, Max Planck Institute for Polymer Research, Mainz, Germany.

Unilever Lecture Theatre, Department of Chemistry.

Friday 30 January 2015, 12:00-13:00

Computer simulations of thermally induced electric fields in water.

Peter Wirnsberger, Deparment Chemistry, University of Cambridge (Frenkel Group).

Unilever Lecture Theatre, Department of Chemistry.

Friday 23 January 2015, 12:00-12:45

Application of normal forms and TST to the reaction dynamics of quantum wave packets

Dr. Andrej Junginger, University of Stuttgart, Institute of Theoretical Physics, Stuttgart, Germany.

Unilever Lecture Theatre, Department of Chemistry.

Friday 16 January 2015, 12:00-13:00

GPU acceleration of basin hopping global optimisation: towards a fast and accurate method of predicting binding free energies of macromolecules

Rosemary G. Mantell, Department of Chemistry, Cambridge (Wales' group).

Unilever Lecture Theatre, Department of Chemistry.

Friday 05 December 2014, 12:00-13:00

Exotic morphologies of highly charged solvated macromolecules

Prof. Styliani Constas, Department of Chemistry, The University of Western Ontario London, ON N6A 5B7 CANADA.

Pfizer Lecture Theatre, Department of Chemistry.

Friday 21 November 2014, 12:00-13:00

Electric double layers at metal oxide water interfaces and their effect on electrocatalysis.

Prof. Michiel Sprik, Department of Chemistry, University of Cambirdge.

Wolfson Lecture Theatre, Department of Chemistry.

Friday 14 November 2014, 12:00-13:00

Entropic Utopia: Shaping disorder for targeted self-assembly

Pablo F. Damasceno, University of Michigan, Ann Arbor, Michigan, USA.

Pfizer Lecture Theatre, Department of Chemistry.

Friday 07 November 2014, 12:00-13:00

High-dimensional surprises near the glass and the jamming transitions

Prof. Patrick Charbonneau, Department of Chemistry, Duke University, Durham, NC 27708-0354.

Unilever Lecture Theatre, Department of Chemistry.

Friday 31 October 2014, 13:00-14:00

Packing polyhedra: from ancient math to advanced materials

Dr. Daphne Klotsa, Department of Chemistry, University of Cambridge.

Scott Polar Lecture Theatre, Department of Chemistry.

Friday 24 October 2014, 12:00-13:00

Computational analyses of RNA repeat expansions causing genetic disease

Dr. Ilyas Yildirim, Deparment of Chemistry, University of Cambridge.

Pfizer Lecture Theatre, Department of Chemistry.

Friday 10 October 2014, 12:00-13:00

Molecular origins of "internal friction" in protein folding

Dr. David de Sancho, Department of Chemistry, University of Cambridge.

Unilever Lecture Theatre, Department of Chemistry.

Friday 13 June 2014, 12:00-13:00

Chaperone-guided protein folding at the single-molecule level

Prof. Sander Tans, Delft University of Technology, The Netherlands.

Unilever Lecture Theatre, Department of Chemistry.

Friday 06 June 2014, 12:00-13:00

Thermodynamics of Dissipative Self-Assembly

Dr. ing. Ger J. M. Koper, Delft University of Technology, The Netherlands.

Unilever Lecture Theatre, Department of Chemistry.

Friday 30 May 2014, 12:00-13:00

Chemical applications of Density Matrix Renormalization Group

Dr. Sandeep Sharma, Princeton University.

Unilever Lecture Theatre, Department of Chemistry.

Friday 23 May 2014, 12:00-13:00

Embedded correlation within strongly correlated materials

Dr. George Booth, Department of Chemistry, University of Cambridge.

Unilever Lecture Theatre, Department of Chemistry.

Friday 02 May 2014, 12:00-13:00

Clustering, Phase Separation and Tricriticality of an Ultrasoft Model of Polyelectrolytes

Professor Jean-Pierre Hansen.

Unilever Lecture Theatre, Department of Chemistry.

Friday 21 March 2014, 12:00-13:00

Folding of RNA tetraloop hairpins using Discrete Path Sampling

Debayan Chakraborty, University of Cambridge, Department of Chemistry, Cambridge, UK.

Unilever Lecture Theatre, Department of Chemistry.

Friday 07 March 2014, 12:00-13:00

High-dimensional random landscapes and random matrices

Prof. Yan Fyodorov, School of Mathematical Sciences, Queen Mary University of London, UK.

Unilever Lecture Theatre, Department of Chemistry.

Friday 31 January 2014, 12:00-13:00

Coarse-grained modelling of RNA and DNA

Petr Sulc, Rudolf Peierls Centre for Theoretical Physics, Oxford, UK.

Unilever Lecture Theatre, Department of Chemistry.

Friday 17 January 2014, 12:00-13:00

First Passage Time Boxed Molecular Dynamics

Boris Fackovec (University of Cambridge), Wales Group.

Pfizer Lecture Theatre, Department of Chemistry.

Friday 13 December 2013, 12:00-13:00

Modeling reactive events in complex systems

Prof. Eric Vanden-Eijnden, Courant Institute, NYU 251, Mercer Street New York, NY, 10012 .

Unilever Lecture Theatre, Department of Chemistry.

Friday 06 December 2013, 12:00-13:00

Protein folding, unfolding, and ligand docking by generalized-ensemble algorithms

Prof. Yuko Okamoto, Department of Physics, School of Science, Nagoya University.

Unilever Lecture Theatre, Department of Chemistry.

Friday 29 November 2013, 12:00-13:00

Biomimetic approaches to cell-cell adhesion, fusion and lipid domain formation

Prof. Jasna Brujic, New York University, Center for Soft Matter Research.

Unilever Lecture Theatre, Department of Chemistry.

Friday 22 November 2013, 12:00-13:00

Smart inference and its relation with criticality

Jorge Hidalgo - University of Granada, Spain.

Unilever Lecture Theatre, Department of Chemistry.

Friday 15 November 2013, 12:00-13:00

Towards the reconstitution of a minimal cell?

Prof. Marileen Dogeterom, FOM Institute, The Netherlands.

Unilever Lecture Theatre, Department of Chemistry.

Friday 18 October 2013, 15:00-16:00

Using Locally Dense Basis Sets for NMR Shielding Calculations

David Reid, Australian National University, Canberra, Australia.

Unilever Lecture Theatre, Department of Chemistry.

Friday 04 October 2013, 12:00-13:00

Macroscopic Quantum Tunneling in Bose-Einstein Condensates

Prof. Lincoln D. Carr, Department of Physics, Colorado School of Mines, Golden, Colorado, U.S.A..

Unilever Lecture Theatre, Department of Chemistry.

Friday 05 July 2013, 12:00-13:00

Quantum Tunnelling Splittings in Water Clusters, from Ring-Polymer Instanton Theory

Adam Reid, Department of Chemistry, University of Cambridge.

Unilever Lecture Theatre, Department of Chemistry.

Friday 14 June 2013, 12:00-12:30

Experimental-Driven Metadynamics simulations

Dr Carlo Camilloni (University of Cambridge).

Unilever Lecture Theatre, Department of Chemistry.

Friday 07 June 2013, 12:00-13:00

What can we learn about protein folding from atomistic simulations?

Dr. Robert Best, Laboratory of Chemical Physics, NIDDK, NIH.

Pfizer Lecture Theatre, Department of Chemistry.

Friday 24 May 2013, 12:00-13:00

Ionic Liquids - From DFT to CG Simulations

Prof. Dr. Christian Holm, Institute for Computational Physics, University of Stuttgart, Germany.

Unilever Lecture Theatre, Department of Chemistry.

Friday 17 May 2013, 12:00-13:00

On ripples, rafts, and networks - insights from generic models

Prof. Friederike Schmid, Condensed Matter Theory Group, Institute of Physics, University of Mainz, Germany.

Unilever Lecture Theatre, Department of Chemistry.

Friday 10 May 2013, 12:00-13:00

Driving self assembly and emergent behavior in particle suspensions with magnetic fields

Cancelled

Dr James Martin (Sandia National Laboratories, USA).

Unilever Lecture Theatre, Department of Chemistry.

Friday 08 March 2013, 12:00-13:00

The Materials Project for Accelerated Materials Design

Dr Kristin Persson (Lawrence Berkeley National Laboratory).

Unilever Lecture Theatre, Department of Chemistry.

Friday 18 January 2013, 12:00-13:00

Full Configuration Interaction Quantum Monte Carlo for strongly correlated systems

CPGS talk

Robert Thomas (CUC3).

Pfizer Lecture Theatre, Department of Chemistry.

Friday 19 October 2012, 12:30-13:00

Investigating tunneling rates using instanton theory

CPGS talk

Conan Zhang (CUC3).

Pfizer Lecture Theatre, Department of Chemistry.

Friday 19 October 2012, 12:00-12:30

Sequence-based predictions of secondary structure populations in disordered proteins

CPGS talk

Pietro Sormanni (CUC3).

Pfizer Lecture Theatre, Department of Chemistry.

Friday 12 October 2012, 12:30-13:00

Quantum transition state theory?

CPGS talk

Tim Hele (CUC3).

Pfizer Lecture Theatre, Department of Chemistry.

Friday 12 October 2012, 12:00-12:30

Clusters in the bulk - the topological cluster classification

Note unusual day and time

Dr Paddy Royall (University of Bristol).

Unilever Lecture Theatre, Department of Chemistry.

Monday 30 July 2012, 14:30-15:30

Self-assembly in simple colloidal systems

Note slightly earlier time

Prof. Vinothan Manoharan (Department of Physics, Harvard).

Unilever Lecture Theatre, Department of Chemistry.

Friday 13 July 2012, 11:30-12:30

The initiator full configuration interaction quantum Monte Carlo method and its application to molecular systems

Thesis seminar

Deidre Cleland (CUC3).

Unilever Lecture Theatre, Department of Chemistry.

Friday 15 June 2012, 12:00-13:00

Statistical mechanics of systems with long-range interactions

Prof. Yan Levin (Instituto de Física, UFRGS Brazil).

Unilever Lecture Theatre, Department of Chemistry.

Friday 11 May 2012, 12:00-13:00

Exploring quantum tunnelling in water clusters using the instanton method

Thesis seminar

Jeremy Richardson (University of Cambridge).

Unilever Lecture Theatre, Department of Chemistry.

Friday 04 May 2012, 12:00-13:00

Dynamic order-disorder transitions in a system of self-propelled particles

Dr Vladimir Lobaskin (University College Dublin).

Unilever Lecture Theatre, Department of Chemistry.

Friday 13 April 2012, 12:00-13:00

Sampling rare events in non-stationary dynamics

Dr Josh Berryman (University of Luxembourg).

Unilever Lecture Theatre, Department of Chemistry.

Friday 20 January 2012, 12:00-13:00

Electrostatic interactions in binary liquids

CPGS talk.

Alexandra Dobrinescu (CUC3).

Unilever Lecture Theatre, Department of Chemistry.

Friday 02 December 2011, 12:00-12:30

Self assembly of DNA coated colloids

CPGS talk

Matthew Llewellyn-Jones (CUC3).

Unilever Lecture Theatre, Department of Chemistry.

Friday 25 November 2011, 12:30-13:00

Characterisation of RNA dynamics using restrained MD simulations

CPGS talk

Aditi Borkar (CUC3).

Unilever Lecture Theatre, Department of Chemistry.

Friday 25 November 2011, 12:00-12:30

Improving i-FCIQMC: Reducing the cost using biased sampling

CPGS talk

Catherine Overy (CUC3).

Unilever Lecture Theatre, Department of Chemistry.

Friday 18 November 2011, 12:30-13:00

Rhodanese folding within the GroEL chaperonin cavity

CPGS talk

Anshul Sirur (CUC3).

Unilever Lecture Theatre, Department of Chemistry.

Friday 18 November 2011, 12:00-12:30

Dielectric response of interfacial water

Note unusual day and time.

Douwe Jan Bonthuis (Technische Universität München).

Unilever Lecture Theatre, Department of Chemistry.

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

Theoretical insights into co-translational folding: From pathways to proteomes

Dr Edward O'Brien.

Unilever Lecture Theatre, Department of Chemistry.

Friday 04 November 2011, 12:00-13:00

Quantum Tunnelling Splittings from Ring-Polymer Instanton Theory

CPGS talk. Note unusual venue.

Adam Reid (CUC3).

Pfizer Lecture Theatre, Department of Chemistry.

Friday 28 October 2011, 12:30-13:00

Ring Polymer Tunnelling Rates and the Connection with Instanton Theory

CPGS talk. Note unusual venue.

Adrian Hemmen (CUC3).

Pfizer Lecture Theatre, Department of Chemistry.

Friday 28 October 2011, 12:00-12:30

Cooperative dynamics in supercooled liquids

Note unusual venue.

Dr Jacob Stevenson (CUC3).

Pfizer Lecture Theatre, Department of Chemistry.

Friday 21 October 2011, 12:00-13:00

Can hydrophobic surfaces catalyze unfolding?

Note unusual venue.

Dr Patrick Varilly (CUC3).

Pfizer Lecture Theatre, Department of Chemistry.

Friday 14 October 2011, 12:00-13:00

Mapping the phase behavior of protein interactions in multicomponent solutions

CPGS talk. Note unusual venue.

William Jacobs (CUC3).

Pfizer Lecture Theatre, Department of Chemistry.

Friday 07 October 2011, 12:00-12:30

Tunneling transport in conductor-insulator composites and the role of microstructure

Dr Claudio Grimaldi (EPFL, Switzerland).

Unilever Lecture Theatre, Department of Chemistry.

Friday 16 September 2011, 12:00-13:00

Controlling bacterial motors

Prof. Berenike Maier (Univeristy of Cologne).

Unilever Lecture Theatre, Department of Chemistry.

Friday 24 June 2011, 12:00-13:00

Proton-coupled electron transfer from ab initio molecular dynamics

Dr Jun Cheng (CUC3).

Unilever Lecture Theatre, Department of Chemistry.

Friday 17 June 2011, 12:00-13:00

Cluster Move Monte Carlo: as good as it sounds?

Mr Thomas Ouldridge (University of Oxford).

Unilever Lecture Theatre, Department of Chemistry.

Friday 10 June 2011, 12:00-13:00

Hard sphere crystal growth

Dr Michiel Hermes (University of Utrecht).

Unilever Lecture Theatre, Department of Chemistry.

Friday 27 May 2011, 12:00-13:00

The role of particle size and shape in highly size-asymmetric mixtures

Dr Douglas Ashton (University of Bath, Department of Physics).

Unilever Lecture Theatre, Department of Chemistry.

Friday 06 May 2011, 12:00-13:00

Self-assembly and hydrodynamics of Janus particles

Note unusual venue. This talk is on Good Friday and the building will be single-locked. Anyone without access who wishes to attend should contact Mark Miller (mam1000).

Prof. Erik Luijten (Northwestern University, USA).

Room 357, Department of Chemistry.

Friday 22 April 2011, 12:00-13:00

Benchmark studies of ring polymer molecular dynamics rate theory

Thesis seminar

Thomas Stecher (CUC3).

Unilever Lecture Theatre, Department of Chemistry.

Friday 11 March 2011, 12:00-13:00

Calculating acidity constants of manganese oxide

CPGS talk

John Kattirtzi (CUC3).

Unilever Lecture Theatre, Department of Chemistry.

Friday 04 March 2011, 12:00-12:30

What we don't know about nano-assembly for nanomaterials

Prof. Jeremy Baumberg (NanoPhotonics Centre, University of Cambridge).

Unilever Lecture Theatre, Department of Chemistry.

Friday 25 February 2011, 12:00-13:00

Matching theory and experiment in primary peptide folding

Dr David de Sancho (CUC3).

Unilever Lecture Theatre, Department of Chemistry.

Friday 11 February 2011, 12:00-13:00

Refining force fields for atomistic simulations of protein folding

Robert Best (CUC3).

Unilever Lecture Theatre, Department of Chemistry.

Friday 03 December 2010, 12:00-13:00

Coarse-grained and all-atom simulations of protein folding dynamics

Dr Robert Best (CUC3).

Unilever Lecture Theatre, Department of Chemistry.

Friday 26 November 2010, 12:00-13:00

Protein folding landscapes by means of metadynamics simulations

Dr Alessandro Barducci (ETH Zürich).

Unilever Lecture Theatre, Department of Chemistry.

Friday 19 November 2010, 12:00-13:00

Direct computation of packing entropy of granular materials

CPGS talk

Daniel Asenjo (CUC3).

Unilever Lecture Theatre, Department of Chemistry.

Friday 12 November 2010, 12:30-13:00

Chemical shift prediction for protein side-chains: from protein skeleton into the skin

CPGS talk

Aleksandr Sahakyan (CUC3).

Unilever Lecture Theatre, Department of Chemistry.

Friday 12 November 2010, 12:00-12:30

Full configuration interaction quantum Monte Carlo study of the uniform electron gas

CPGS talk. Note unusual venue.

James Shepherd (CUC3).

Pfizer Lecture Theatre, Department of Chemistry.

Friday 08 October 2010, 12:30-13:00

Spin in Fermion Monte Carlo

CPGS talk. Note unusual venue.

Simon Smart (CUC3).

Pfizer Lecture Theatre, Department of Chemistry.

Friday 08 October 2010, 12:00-12:30

Electrostatic Interaction between randomly charged objects

Dr Ali Naji (DAMTP).

Unilever Lecture Theatre, Department of Chemistry.

Friday 01 October 2010, 12:00-13:00

Diffusion and viscosity in complex liquids at all length scales

Prof. Robert Holyst (University of Warsaw, Poland).

Unilever Lecture Theatre, Department of Chemistry.

Friday 24 September 2010, 12:00-13:00

Self-organization of inorganic nanostructures: A polymer scientist approach

Prof. Eugenia Kumacheva (University of Toronto).

Unilever Lecture Theatre, Department of Chemistry.

Friday 18 June 2010, 12:00-13:00

Regulation of amyloid self-assembly under partially denaturing solution conditions

Note change of day and time

Prof Martin Muschol (University of South Florida).

Unilever Lecture Theatre, Department of Chemistry.

Thursday 10 June 2010, 16:00-17:00

Critical depletion

Prof Roberto Piazza (Politecnico di Milano).

Unilever Lecture Theatre, Department of Chemistry.

Friday 21 May 2010, 12:00-13:00

Computing the energetic component of the symmetry factor

Thesis seminar

Christof Drechsel-Grau (CUC3).

Unilever Lecture Theatre, Department of Chemistry.

Friday 14 May 2010, 12:00-13:00

E. coli superdiffusion and chemotaxis

Dr Franziska Matthäus (University of Heidelberg).

Unilever Lecture Theatre, Department of Chemistry.

Friday 07 May 2010, 12:00-13:00

Full configuration interaction quantum Monte Carlo

Thesis seminar

George Booth (CUC3).

Unilever Lecture Theatre, Department of Chemistry.

Friday 30 April 2010, 12:00-13:00

Recent developments in multireference quantum chemistry

Note late change of venue

Dr Yuki Kurashige (Institute for Molecular Science, Okazaki, Japan).

U202, Department of Chemistry.

Friday 16 April 2010, 12:00-13:00

Responsive smart materials from jammed, thick and slow matter

Dr Emanuela Del Gado (ETH Zurich).

Unilever Lecture Theatre, Department of Chemistry.

Friday 05 March 2010, 12:00-13:00

Computing absolute free energies of disordered structures by molecular simulation

Prof Tanja Schilling (University of Luxembourg).

Unilever Lecture Theatre, Department of Chemistry.

Friday 26 February 2010, 12:00-13:00

Water: from bulk to interfaces

Prof Giancarlo Franzese, Department of Physics, University of Barcelona.

Unilever Lecture Theatre, Department of Chemistry.

Friday 19 February 2010, 12:00-13:00

CANCELLED

CANCELLED

Prof Alenka Luzar (Department of Chemistry, Virginia Commonwealth University, USA).

Unilever Lecture Theatre, Department of Chemistry.

Friday 05 February 2010, 12:00-13:00

Painleve condensation, counter-ion condensation and Coulombic elasticity of biopolymers

Prof Emmanuel Trizac (Laboratoire de Physique Théorique et Modèles Statistiques, Université Paris-Sud, France).

Unilever Lecture Theatre, Department of Chemistry.

Friday 29 January 2010, 12:00-13:00

Chaperonin-assisted protein folding: "The peculiar case of the bacteriophage T4 major capsid protein"

Note unusual day and time

Prof Saskia van der Vies (Vrije Universiteit Amsterdam).

Unilever Lecture Theatre, Department of Chemistry.

Tuesday 12 January 2010, 16:00-17:00

Modelling bacterial populations in changing environments

Dr Rosalind Allen (Department of Physics, University of Edinburgh).

Unilever Lecture Theatre, Department of Chemistry.

Friday 20 November 2009, 12:00-13:00

Soft effective segment representation of polymer solutions in the semi-dilute regime: homopolymers, diblocks and other applications

Ph.D. thesis presentation. Note unusual venue.

Barbara Capone (CUC3).

Todd-Hamied Room, Department of Chemistry.

Friday 13 November 2009, 12:00-13:00

Stabilizing ordered bicontinuous phases in diblock copolymer systems

Note late change of venue

Dr Francisco Martinez (CUC3).

Pfizer Lecture Theatre, Department of Chemistry.

Friday 06 November 2009, 12:00-13:00

Gas diffusion in the [NiFe]-hydrogenase

M.Phil. thesis presentation. Note unusual venue.

Po-hung Wang (CUC3).

Pfizer Lecture Theatre, Department of Chemistry.

Friday 30 October 2009, 12:25-12:50

FCIMC, naturally

CPGS talk. Note unusual venue.

Deidre Cleland (CUC3).

Pfizer Lecture Theatre, Department of Chemistry.

Friday 30 October 2009, 12:00-12:25

Design of protein sequences with funneled free energy landscapes using a coarse-grained caterpillar model

Note unusual venue

Dr Ivan Coluzza (National Institute for Medical Research, London).

Pfizer Lecture Theatre, Department of Chemistry.

Friday 16 October 2009, 12:00-13:00

Ring-polymer transition-state theory

CPGS talk. Note unusual venue.

Jeremy Richardson (CUC3).

Pfizer Lecture Theatre, Department of Chemistry.

Friday 09 October 2009, 12:25-12:50

Coarse-grained modelling of biological and biomimetic surfactants

CPGS talk. Note unusual venue.

Craig Kitchen (CUC3).

Pfizer Lecture Theatre, Department of Chemistry.

Friday 09 October 2009, 12:00-12:25

Computing absolute free energies of disordered structures by molecular simulation

CANCELLED DUE TO ILLNESS

Dr Tanja Schilling (Department of Physics, University of Mainz).

Unilever Lecture Theatre, Department of Chemistry.

Friday 02 October 2009, 11:00-12:00

Dynamics of a bacterium moving by chemotaxis in its own secretion

Extra seminar

Dr Ankush Sengupta (Institute for theoretical physics, University of Duesseldorf).

Unilever Lecture Theatre, Department of Chemistry.

Friday 10 July 2009, 12:00-13:00

Physical theory of vaccine design for influenza and dengue fever

Note unusual day and time

Professor Michael W Deem (Rice University, USA).

Unilever Lecture Theatre, Department of Chemistry.

Tuesday 16 June 2009, 14:30-15:30

Using single-molecule manipulation to probe the dynamics of protein and DNA molecules

Note unusual day and time

Professor Ching-Hwa Kiang (Department of Physics & Astronomy, Rice University, USA).

Unilever Lecture Theatre, Department of Chemistry.

Monday 15 June 2009, 14:30-15:30

Birth of a liquid droplet

Professor Hans-Hennig von Gruenberg (University of Graz).

Unilever Lecture Theatre, Department of Chemistry.

Friday 12 June 2009, 12:00-13:00

The ultimate mesoscopic LEGO: complex self-assembly from anisotropic building blocks

Thesis presentation

Szilard Fejer (CUC3).

Unilever Lecture Theatre, Department of Chemistry.

Friday 05 June 2009, 12:00-13:00

Simulations of self-assembling synthetic proteins

Dr Peter Bolhuis (University of Amsterdam, The Netherlands).

Unilever Lecture Theatre, Department of Chemistry.

Friday 08 May 2009, 12:00-13:00

Fun and controversy in modelling polarons

Prof Alexander Shluger (University College London).

Unilever Lecture Theatre, Department of Chemistry.

Friday 01 May 2009, 12:00-13:00

Quantum computers for chemistry: Correlated quantum systems, chemical reaction dynamics, and exploring classical potential energy surfaces

Prof Alan Aspuru-Guzik (Department of Chemistry, Harvard).

Unilever Lecture Theatre, Department of Chemistry.

Friday 17 April 2009, 12:00-13:00