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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 Christoph Schran; Chuck Witt; Dr Stephen Cox; Dr M. Simoncelli; Jerelle Joseph; Venkat Kapil. If you have a question about a specific talk, click on that talk to find its organiser.

0 upcoming talks and 75 talks in the archive.

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

UserKiersten 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

UserLuke 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

UserNeelanjana 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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