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Lennard-Jones Centre

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The University of Cambridge Centre for the Development of Computational Methods for Materials Modelling closely associated with the EPSRC Centre for Doctoral Training.

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If you have a question about this list, please contact: Prof. Gabor Csanyi; Dr Venkat Kapil; Eszter Varga-Umbrich; Dr Philipp Pracht; Dr Sun-Woo Kim; Kang Wang; Dr Christoph Schran; Lisa Masters. If you have a question about a specific talk, click on that talk to find its organiser.

1 upcoming talk and 161 talks in the archive.

Advanced materials modeling using extended Hubbard functionals

UserIurii Timrov, Laboratory for Materials Simulations (LMS), Paul Scherrer Institut (PSI), CH-5232 Villigen PSI, Switzerland.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockWednesday 15 May 2024, 14:30-15:00

Towards the Next Generation of Spintronics: Transport in Van der Waals Antiferromagnets

UserLishu Zhang, Peter Grünberg Institut (PGI-1) and Institute for Advanced Simulation (IAS-1), Forschungszentrum Jülich, Germany.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 13 May 2024, 14:00-14:30

Exciton optics, dynamics and transport in layered perovskites

User Joshua Thompson, University of Cambridge.

HouseMaxwell Centre, Rayleigh Seminar Room.

ClockMonday 11 March 2024, 14:00-14:30

Electron-phonon and phonon-electron coupling

UserSamuel Poncé, Université catholique de Louvain.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 26 February 2024, 14:30-15:00

ML-guided Materials Discovery

UserJanosh Riebesell, University of California, Berkeley.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 05 February 2024, 14:00-14:30

Identifying informative distance measures in high-dimensional feature spaces

UserProfessor Alessandro Laio, International School for Advanced Studies.

HouseYusuf Hamied Department of Chemistry, Pfizer Lecture Theatre..

ClockMonday 29 January 2024, 14:00-15:00

Exploring the Intersection Seam: Insights into Photochemical Properties

UserProf. Elisa Pieri, University of North Carolina at Chapel Hill.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 22 January 2024, 14:30-15:00

Embedding with auxiliary particles for strongly correlated materials

UserCarlos Mejuto-Zaera, International School for Advanced Studies, SISSA.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 27 November 2023, 14:30-15:00

GPUs in Atomistic Modelling

Please register to allow better planning: https://forms.gle/KG4dQdmPWhVFiP3z8

UserDr. Phil Hasnip, Arjen Tamerus, Dávid Kovács, and Ilyes Batatia.

HouseMaxwell Centre.

ClockFriday 24 November 2023, 10:30-12:00

Bilayer nickelate La3Ni2O7: interlayer electronic correlations and high-Tc superconductivity

UserSiheon Ryee, Institute of Theoretical Physics, University of Hamburg, Germany.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 20 November 2023, 14:00-14:30

Ion migration in halide perovskites

UserBo Cai, Nanjing University of Posts and Telecommunications.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 13 November 2023, 14:30-15:00

Modelling Solution Chemistry

UserProf. Maren Podewitz, Institute of Materials Chemistry, TU Wien, Austria..

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 06 November 2023, 14:00-14:30

Different charge density waves in emergent kagome materials

UserHengxin Tan, Weizmann Institute of Science, Rehovot, Israel.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 16 October 2023, 14:30-15:00

A Straightforward and Efficient Approach for Enhancing Energetics within the Framework of Density-Corrected Density Functional Theory

https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserDaniel Graf, University of Cambridge, Cambridge, United Kingdom.

HouseYusuf Hamied Department of Chemistry, Todd-Hamied Room.

ClockMonday 12 June 2023, 14:30-15:00

Localisation and transport in many-body two-dimensional quasiperiodic systems

https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserAntonio Strkalj, University of Cambridge.

HouseCavendish Laboratory, Small Lecture Theatre.

ClockMonday 22 May 2023, 14:30-15:00

Exploring amorphous graphene with machine-learned atomic energies

https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserZakariya El-Machachi, Inorganic Chemistry Laboratory, University of Oxford, .

HouseCavendish Laboratory, Small Lecture Theatre.

ClockMonday 22 May 2023, 14:00-14:30

Solvated electron from first principles and machine learning

UserDr Jinggang Lan, École Polytechnique Fédérale de Lausanne.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 15 May 2023, 14:30-15:00

A quantum computing algorithm to speed up Metropolis sampling

UserProf. Guglielmo Mazzola, Institute for Computational Science, University of Zurich.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 15 May 2023, 14:00-14:30

Trying to catch up with Gibbs: How simulators run into problems that Gibbs had already solved

Lennard-Jones Centre Plenary Talk, Hybrid access: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserProf. Daan Frenkel, Cambridge.

HouseDepartment of Chemistry, Cambridge, Wolfson Lecture Theatre.

ClockFriday 28 April 2023, 15:00-16:00

Theory - Chemistry Research Interest Group

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

UserProfessor Prabal Maiti, Indian Institute of Science, Bangalore.

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

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

Excited states, symmetry breaking, and multiple solutions in electronic structure theory

Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserDr Hugh Burton, Oxford.

HouseDepartment of Chemistry, Cambridge, Pfizer Lecture Theatre.

ClockMonday 13 March 2023, 14:30-15:00

Ab initio calculations of phonon-phonon and electron-phonon interactions: application to transport

Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserLaurent Chaput, Université de Lorraine, Institut Universitaire de France.

HouseDepartment of Chemistry, Cambridge, Pfizer Lecture Theatre.

ClockMonday 13 March 2023, 14:00-14:30

Structures and Quantum Effects of Short Hydrogen Bonds in Proteins

UserProf. Lu Wang, Department of Chemistry and Chemical Biology, Rutgers University.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 06 March 2023, 14:00-14:30

Thermal properties of MOF5: a comparison of molecular dynamics and Wigner transport approaches

UserRaffaela Cabriolu, Norwegian University of Science and Technology (NTNU) .

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 27 February 2023, 14:30-15:00

Machine learning to predict protein function from sequence with therapeutic applications

Hybrid Meeting | In-person venue to be confirmed | Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserDr Lucy J. Colwell, Yusuf Hamied Department of Chemistry, University of Cambridge.

HousePfizer Lecture Theatre, Department of Chemistry.

ClockMonday 20 February 2023, 14:30-15:00

Information scrambling: a path-integral perspective

Hybrid Meeting | In-person venue to be confirmed | Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserVijay Ganesh Sadhasivam, Department of Chemistry, University of Cambridge.

HousePfizer Lecture Theatre, Department of Chemistry.

ClockMonday 20 February 2023, 14:00-14:30

Machine learning for nanoporous materials design

UserProf. Mohamad Moosavi, Chemical Engineering, The University of Toronto.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 13 February 2023, 14:30-15:00

Machine learning methods for heterogeneous catalysis

UserProf Mie Andersen, Aarhus University, Denmark.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 13 February 2023, 14:00-14:30

Moving beyond screening via generative machine learning models

UserProf Taylor D. Sparks, Materials Science & Engineering, University of Utah.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 06 February 2023, 14:30-15:00

Fully Quantum (Bio)Molecular Simulations: Dream or Reality?

UserProf Alexandre Tkatchenko, University of Luxembourg.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 06 February 2023, 14:00-14:30

Efficient calculation of the absolute molecular entropy with DFT and extended tight-binding methods

Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserDr Philipp Pracht, Cambridge.

HouseMott Seminar Room 531, Cavendish Laboratory.

ClockMonday 30 January 2023, 14:30-15:00

Coherent error threshold for surface codes from Majorana delocalization

Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserDr Jan Behrends, University of Cambridge (TCM).

HouseMott Seminar Room 531, Cavendish Laboratory.

ClockMonday 30 January 2023, 14:00-14:30

Sparse Gaussian Process Potentials and Simulations of Solid Electrolytes

UserDr Amir Hajibabaei, University of Cambridge.

HouseSmall Lecture Theatre, Bragg Building, Cavendish .

ClockMonday 05 December 2022, 14:30-15:00

Simulating the binding of the pioneer transcription factor Oct4 to the nucleosome

UserDr Jan Huertas, Department of Chemistry, University of Cambridge.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 05 December 2022, 14:00-14:30

Exploring chemical reactions through automation and machine learning

UserProf. Fernanda Duarte, Department of Chemistry, University of Oxford.

HouseZoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 28 November 2022, 14:00-14:30

Neural network sampling of the free energy landscapes for quantum defect formation in silicon carbide

UserProf Elizabeth M. Y. Lee, University of California, Irvine.

HouseZoom.

ClockMonday 21 November 2022, 14:30-15:00

Antibody binding regulates the dynamics of the cellular prion protein

UserDr Ioana Ilie, University of Amsterdam.

HouseZoom.

ClockMonday 14 November 2022, 14:30-15:00

Using sequence data to predict the self-assembly of supramolecular collagen structures

UserDr Anna Puszkarska, AstraZeneca.

HouseZoom.

ClockMonday 14 November 2022, 14:00-14:30

Molecular simulations of crystallization of halide perovskites

UserParamvir Ahlawat, University of Cambridge.

HouseDept of Chemistry, Wolfson Lecture Theatre .

ClockMonday 07 November 2022, 14:30-15:00

Small-molecule binding to intrinsically disordered proteins

UserDr Gabi Heller, Newnham College, Cambridge.

HouseDept of Chemistry, Wolfson Lecture Theatre .

ClockMonday 07 November 2022, 14:00-14:30

Phonon traces and quasilocalized vibrations in vitreous silica

UserDr Nikita Shcheblanov, Université Gustave Eiffel and LIGO-Virgo collaboration.

HouseZoom.

ClockMonday 24 October 2022, 14:30-15:00

Crystallinity characterization of white matter in the human brain

UserProf. Erin Teich, Department of Physics, Wellesley College, USA.

Househttps://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 24 October 2022, 14:00-14:30

Dynamical disorder and carrier localization in halide perovskites

Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserJulia Wiktor, Chalmers University of Technology.

HouseZoom.

ClockMonday 17 October 2022, 14:00-14:30

Quantitative modelling of magnetic materials at the atomic scale

Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserDr Joseph Barker, University of Leeds.

HouseVenue to be confirmed.

ClockMonday 10 October 2022, 14:30-15:00

Ab initio chemical potentials

Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserProf Bingqing Cheng, ISTA, Austria.

HouseVenue to be confirmed.

ClockMonday 10 October 2022, 14:00-14:30

Modelling QM-accurate physical phenomena in alloys and polymers using Atomic Cluster Expansion (ACE) & Hyperactive Learning (HAL)

Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserCas van der Oord, University of Cambridge.

HouseGoldsmiths 1, Department of Materials Science & Metallurgy.

ClockMonday 03 October 2022, 14:30-15:00

Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events

Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserDr Lixin Sun, Microsoft Research, UK.

HouseGoldsmiths 1, Department of Materials Science & Metallurgy.

ClockMonday 03 October 2022, 14:00-14:30

Zentropy

UserZi-Kui Liu, Department of Materials Science and Engineering, Pennsylvania State University.

HouseGoldsmiths 1, Department of Materials Science & Metallurgy.

ClockWednesday 03 August 2022, 11:00-12:00

Fostering accuracy in modelling materials and molecular complexes with quantum Monte Carlo

Speical date seminar

UserAndrea Zen, Universita' di Napoli Federico II.

HouseCambridge University Engineering Department, Lecture Theater 2.

ClockWednesday 20 July 2022, 11:30-12:00

Optimizing liquid-solid slip in nanofluidic systems

Speical date seminar

UserLaurent Joly, Univ Lyon, Univ Claude Bernard Lyon 1, CNRS, Institut Lumière Matière.

HouseCambridge University Engineering Department, Lecture Theater 2.

ClockWednesday 20 July 2022, 11:00-11:30

Machine-Learning a Transferable Coarse-grained Protein Force Field

Venue to be confirmed

UserFelix Musil, Free University Berlin, Germany.

Housesee in special message.

ClockMonday 27 June 2022, 14:30-15:00

A touch of non-linearity: mesoscale swimmers and active matter in fluids

UserProf. Daphne Klotsa, University of North Carolina at Chapel Hill.

HouseVenue to be confirmed.

ClockMonday 20 June 2022, 14:00-14:30

Enhancing local fluctuations to study rare event transitions

Venue to be confirmed

UserJayashrita Debnath, Max Planck Institute of Biophysics, Germany.

Housesee in special message.

ClockMonday 06 June 2022, 14:30-15:00

Programming phase behavior in multicomponent biopolymer solutions

UserProf. William Jacobs, Princeton.

HouseVenue to be confirmed.

ClockMonday 06 June 2022, 14:00-14:30

Equivariant N-centered representations for atomistic machine learning

UserJigyasa Nigam, Swiss Federal Institute of Technology Lausanne (EPFL), Switzerland.

Househttps://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 30 May 2022, 14:00-14:30

Differentiable molecular simulation to improve protein force fields

UserJoe Greener, MRC Laboratory of Molecular Biology, Cambridge.

HouseVenue to be confirmed.

ClockMonday 23 May 2022, 14:30-15:00

Non-Abelian braiding of phonons from first principles

UserBo Peng, Cavendish Laboratory, University of Cambridge.

HouseVenue to be confirmed.

ClockMonday 23 May 2022, 14:00-14:30

Solving quantum chemistry problems on first generation digital quantum computers

https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserPauline J. Ollitrault, IBM Research Zürich .

HouseVenue to be confirmed.

ClockMonday 16 May 2022, 14:30-15:00

Polyphasic linkage and the impact of ligand binding on the regulation of biomolecular condensates.

https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserDr Kiersten Ruff, Washington University in St. Louis.

HouseVenue to be confirmed.

ClockMonday 16 May 2022, 14:00-14:30

Ground-state properties of metals from wavefunction quantum chemistry

https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserVerena A. Neufeld, Columbia University.

HouseVenue to be confirmed.

ClockMonday 09 May 2022, 14:30-15:00

Multiscale modelling of materials: Computing, data science and uncertainty quantification

This talk will be in hybrid format. Virtual access via: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserBurigede Liu, University of Cambridge Engineering Department.

HousePfizer Lecture Theatre, Department of Chemistry, Lensfield Road, Cambridge, CB2 1EW.

ClockMonday 25 April 2022, 14:30-15:00

Atomic Cluster Expansion: A framework for fast and accurate ML force fields

This talk will be in hybrid format. Virtual access via: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserDavid P. Kovacs, University of Cambridge.

HousePfizer Lecture Theatre, Department of Chemistry, Lensfield Road, Cambridge, CB2 1EW.

ClockMonday 25 April 2022, 14:00-14:30

How Machine Learning can assist Medicinal Chemistry in Drug Discovery

UserMarwin Segler, Microsoft.

HouseVenue to be confirmed.

ClockMonday 28 March 2022, 14:30-15:00

Thermodynamic properties by on-the-fly machine-learned potentials within and beyond DFT

UserCarla Verdi, University of Vienna.

HouseVenue to be confirmed.

ClockMonday 28 March 2022, 14:00-14:30

Electrostatic effects in nanoscale ferroelectrics

UserChiara Gattinoni, Department of Chemical and Energy Engineering, London South Bank University, UK..

HouseVenue to be confirmed.

ClockMonday 21 March 2022, 14:30-15:00

Computational discovery of porous molecular materials

UserKim Jelfs, Imperial.

HouseVenue to be confirmed.

ClockMonday 21 March 2022, 14:00-14:30

Automated Identification of Collective Variables for Polymeric systems from Molecular Dynamics Data

UserAtreyee Banerjee, MPI for Polymer Research.

HouseVenue to be confirmed.

ClockMonday 14 March 2022, 14:00-14:30

Machine Learning Force Field for Organic Liquids: EC/EMC Binary Solvent

UserIoan-Bogdan Magdau, Cambridge.

HouseVenue to be confirmed.

ClockMonday 07 March 2022, 14:00-14:30

Active matter under control: insights from response theory

Zoom details: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserDr Luke Davis, Université du Luxembourg.

HouseVenue to be confirmed.

ClockMonday 21 February 2022, 14:30-15:00

Validation of Prediction Uncertainty in Computational Chemistry

Zoom details: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserPascal Pernot, CNRS, Université Paris-Sud.

HouseVenue to be confirmed.

ClockMonday 21 February 2022, 14:00-14:30

Understanding the electric double-layer from molecular dynamics

Zoom details: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserMathieu Salanne, Sorbonne Université.

HouseVenue to be confirmed.

ClockMonday 14 February 2022, 14:30-15:00

Four Generations of Neural Network Potentials

Zoom details: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserJörg Behler, Georg-August-Universität Göttingen.

HouseVenue to be confirmed.

ClockMonday 14 February 2022, 14:00-14:30

Optimizing sampling and free energy estimation with normalizing flows

UserPeter Wirnsberger, Cambridge.

HouseVenue to be confirmed.

ClockMonday 07 February 2022, 14:30-15:00

Dynamics of active fluids : glassy behaviour and collective fluctuations

UserRobert Jack, Cambridge.

HouseVenue to be confirmed.

ClockMonday 07 February 2022, 14:00-14:30

Modeling van der Waals interactions in molecules and materials

Zoom details: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserJan Hermann, FU Berlin.

HouseVenue to be confirmed.

ClockMonday 31 January 2022, 14:30-15:00

Machine learning potentials always extrapolate, it does not matter

Zoom details: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserClaudio Zeni, SISSA, Italy.

HouseVenue to be confirmed.

ClockMonday 31 January 2022, 14:00-14:30

Long-range screening and interatomic forces: from 3D to 2D

Zoom details: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserMiquel Royo, Institut de Ciència de Materials de Barcelona.

HouseVenue to be confirmed.

ClockMonday 24 January 2022, 14:30-15:00

Effects of exogeneous perturbations on protein systems: Eliciting mechanisms with molecular simulations

Zoom details: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserProf Neelanjana Sengupta, Indian Institute of Science Education and Research Kolkata.

HouseVenue to be confirmed.

ClockMonday 24 January 2022, 14:00-14:30

Interactions between moderate-to-large molecules with reference quantum mechanical methods

Zoom details: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserYasmine Al-Hamdani, UCL.

HouseVenue to be confirmed.

ClockMonday 17 January 2022, 14:30-15:00

Fractional noise in nanopores

Zoom details: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserSophie Marbach, Courant Institute, NYU.

HouseVenue to be confirmed.

ClockMonday 17 January 2022, 14:00-14:30

Non-equilibrium phase separation with reactions

This talk will be in hybrid format. Virtual access via: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserYuting Irene Li, University of Cambridge.

HouseBMS Lecture Theatre, Department of Chemistry.

ClockMonday 06 December 2021, 16:30-17:00

Neural networks and interfaces: theoretical considerations and practical solutions

This talk will be in hybrid format. Virtual access via: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserSamuel Niblett, Lawrence Berkeley National Laboratory.

HouseBMS Lecture Theatre, Department of Chemistry.

ClockMonday 06 December 2021, 16:00-16:30

How to best use TDDFT in Ehrenfest dynamics

UserNeepa Maitra, Rutgers University.

Househttps://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 22 November 2021, 16:00-16:30

Machine Learning in Chemical Reaction Space

UserSina Stocker, Technical University of Munich.

Househttps://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 15 November 2021, 16:00-16:30

From non-living to living with beads and springs

This talk will be in hybrid format. Virtual access via: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserAndela Šarić, UCL.

HouseDept of Chemistry, Wolfson Lecture Theatre and Zoom.

ClockMonday 08 November 2021, 16:30-17:00

Novel Phases of Elemental Sulfur under Extreme Compression

This talk will be in hybrid format. Virtual access via: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserJack Whaley-Baldwin, University of Cambridge.

HouseDept of Chemistry, Wolfson Lecture Theatre and Zoom.

ClockMonday 08 November 2021, 16:00-16:30

Thermal transport beyond the Ioffe-Regel limit, and resonances in heat hydrodynamics

This talk will be in hybrid format. Virtual access via: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserMichele Simoncelli, EPFL.

HouseDept of Chemistry, Wolfson Lecture Theatre and Zoom.

ClockMonday 01 November 2021, 16:30-17:00

Optimizing Quantum Hardware Resources with Classical Stochastic Methods

This talk will be in hybrid format. Virtual access via: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserMaria-Andreea Filip, University of Cambridge.

HouseDept of Chemistry, Wolfson Lecture Theatre and Zoom.

ClockMonday 01 November 2021, 16:00-16:30

Long Range Interactions and Aqueous Assembly

UserRichard Remsing, Rutgers University.

Househttps://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 18 October 2021, 16:00-16:30

Quantum Machine Learning

UserO. Anatole von Lilienfeld, University of Vienna.

Househttps://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

ClockMonday 11 October 2021, 16:00-16:30

Unveiling novel phase and properties of water through confinement

This talk will be in hybrid format. Virtual access via: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserVenkat Kapil, University of Cambridge.

HouseGoldsmiths 1, Lecture Theatre, Department of Materials Science & Metallurgy.

ClockMonday 04 October 2021, 16:30-17:00

Microscopic origin of excess wings in the relaxation spectra of deeply supercooled liquids

This talk will be in hybrid format. Virtual access via: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

UserCamille Scalliet, University of Cambridge.

HouseGoldsmiths 1, Lecture Theatre, Department of Materials Science & Metallurgy.

ClockMonday 04 October 2021, 16:00-16:30

Recent approaches to the fitting or learning of interatomic potentials for molecules and materials

UserBastiaan J Braams, Centrum Wiskunde & Informatica (CWI), Amsterdam, The Netherlands.

HouseOatley 1 Seminar Room, Dept. of Engineering (Trumpington St).

ClockWednesday 20 March 2019, 09:30-10:30

Machine Learning for the Materials World

UserEfthimios Kaxiras, Harvard University.

HouseLecture Room 1, Dept. of Engineering (Trumpington St).

ClockMonday 19 June 2017, 10:00-11:00

Co(non)solvency or the puzzle of polymer properties in mixed good or poor solvents

UserProf. Dr. Kurt Kremer, Max-Planck-Institut für Polymerforschung, Mainz.

HouseDept. of Chemistry, Wolfson Lecture Theatre.

ClockMonday 30 January 2017, 14:30-15:30

Quantum mechanically derived biological force fields

Part of the "Advanced Computation for Drug Discovery" event

UserDaniel Cole, Theory of Condensed Matter Group, Cavendish Laboratory.

HouseMaxwell Centre, JJ Thomson Seminar Room.

ClockThursday 12 May 2016, 17:15-17:45

Practical Application of Simulation in the Drug Discovery Industry

Part of the "Advanced Computation for Drug Discovery" event

UserMatthew Segall, Optibrium Ltd..

HouseMaxwell Centre, JJ Thomson Seminar Room.

ClockThursday 12 May 2016, 16:45-17:15

Masterclass I - Ferroelectrics

UserProf. Dr. Nicola Spaldin ( ETH Zürich).

House Small Lecture Theatre, Cavendish Laboratory, J.J. Thomson Avenue.

ClockThursday 12 May 2016, 14:30-15:30

Title to be confirmed

UserErik Lindahl.

HouseMaxwell Centre, JJ Thomson Seminar Room.

ClockWednesday 27 April 2016, 15:45-16:45

Computational Science at the Argonne Leadership Computing Facility

UserDr. Nichols A. Romero, Computational Science, Argonne Leadership Computing Facility.

House Cambridge University Engineering Department, Lecture Room 3A.

ClockTuesday 21 July 2015, 11:00-16:00

Protein Disorder in Assembly and Regulation of Macromolecular Machines

UserElisar Barbar, Oregon State University.

HouseUnilever Lecture Theatre, Department of Chemistry.

ClockWednesday 08 October 2014, 14:30-15:30

Please see above for contact details for this list.

 

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