Tensor-Reduced Atomic Density Representations

James Darby, University of Warwick.

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

Monday 11 March 2024, 14:30-15:00

Exciton optics, dynamics and transport in layered perovskites

Joshua Thompson, University of Cambridge.

Maxwell Centre, Rayleigh Seminar Room.

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

Physically constrained machine learning: from single-particle Hamiltonians to electronic excitations

Jigyasa Nigam ( Swiss Federal Institute of Technology Lausanne (EPFL)).

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

Monday 04 March 2024, 14:30-15:00

The stochastic self-consistent harmonic approximation (SSCHA): a non-perturbative method for incorporating quantum and anharmonic effects into nuclei dynamics from first principles

Raffaello Bianco, University of Modena and Reggio Emilia.

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

Monday 04 March 2024, 14:00-14:30

Electron-phonon and phonon-electron coupling

Samuel Poncé, Université catholique de Louvain.

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

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

Understanding strongly correlated quantum materials using embedded dynamical mean-field theory

Khandker F. Quader, Department of Physics, Kent State University, USA.

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

Monday 26 February 2024, 14:00-14:30

Understanding the Role of Chemistry in the Monomer-to-Monomer Recycling of Circular Polymers

Dr. Alex Epstein, University of Cambridge.

Wolfson Lecture Theatre Yusuf Hamied Department of Chemistry.

Monday 19 February 2024, 14:30-15:00

MatterGen: a generative model for inorganic materials design

Claudio Zeni, Microsoft Research.

Wolfson Lecture Theatre Yusuf Hamied Department of Chemistry.

Monday 19 February 2024, 14:00-14:30

Dynamical mean-field theory and its applications in correlated transition-metal oxides.

Dr. Liang Si, Northwest University and TU Wien.

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

Monday 12 February 2024, 14:30-15:00

Creating chemical-reaction movies based on automated modeling

Dr. Dóra Papp, University of Szeged.

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

Monday 12 February 2024, 14:00-14:30

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

Professor Erin R. Johnson, Dalhousie University.

Yusuf Hamied Department of Chemistry, Pfizer Lecture Theatre.

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

Neural functional theory for inhomogeneous (non-)equilibrium fluids

Florian Sammüller, University of Bayreuth.

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

Monday 05 February 2024, 14:30-15:00

ML-guided Materials Discovery

Janosh Riebesell, University of California, Berkeley.

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

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

Identifying informative distance measures in high-dimensional feature spaces

Professor Alessandro Laio, International School for Advanced Studies.

Yusuf Hamied Department of Chemistry, Pfizer Lecture Theatre..

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

Exploring the Intersection Seam: Insights into Photochemical Properties

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

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

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

Microscopic Mechanism of Thermally Induced Ordered-Disordered Phase transitions in Zeolitic Imidazolate Frameworks Revealed via Molecular Dynamics and Machine Learning Techniques

Prof. Rocio Semino, Sorbonne University.

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

Monday 22 January 2024, 14:00-14:30

Embedding with auxiliary particles for strongly correlated materials

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

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

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

Quantum Simulations and Topology in out-of-equilibrium Floquet Systems

F. Nur Ünal, University of Cambridge.

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

Monday 27 November 2023, 14:00-14:30

GPUs in Atomistic Modelling

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

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

Maxwell Centre.

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

Adding functionality to machine-learning potentials: going beyond accuracy and speed

Miguel Caro, Aalto University.

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

Monday 20 November 2023, 14:30-15:00

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

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

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

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

Ion migration in halide perovskites

Bo Cai, Nanjing University of Posts and Telecommunications.

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

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

A different perspective on charge disproportionation/order probed by resonant X-ray scattering experiments: Insights from dynamical mean field theory

G. Lucian Pascut, Stefan Cel Mare University (USV), Suceava, Romania.

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

Monday 13 November 2023, 14:00-14:30

Machine learning for molecular design of plasmonic nanosystems

Zsuzsanna Koczor-Benda, University of Warwick.

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

Monday 06 November 2023, 14:30-15:00

Modelling Solution Chemistry

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

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

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

MD Simulations with Chemical Accuracy – Alkane Reactivity in Acidic Zeolites

Dr Fabian Berger, University of Cambridge.

Yusuf Hamied Department of Chemistry, Pfizer Lecture Theatre; Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

Monday 30 October 2023, 14:30-15:00

Introducing ACEpotentials.jl

In person

Dr Chuck Witt, University of Cambridge.

Yusuf Hamied Department of Chemistry, Pfizer Lecture Theatre; Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

Monday 30 October 2023, 14:00-14:30

Advances in realistic materials modeling with the DFT+DMFT approach

Sophie Beck, Flatiron institute, USA.

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

Monday 23 October 2023, 14:30-15:00

Two for One: Diffusion Models and Force Fields for Coarse-Grained Molecular Dynamics

Marloes Arts, University of Copenhagen, Denmark.

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

Monday 23 October 2023, 14:00-14:30

Different charge density waves in emergent kagome materials

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

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

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

New 'low-cost' electronic structure methods for large systems

Prof. Stefan Grimme, University of Bonn.

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

Monday 16 October 2023, 14:00-14:30

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

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

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

Yusuf Hamied Department of Chemistry, Todd-Hamied Room.

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

Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules

Elena Gelzinyte, University of Cambridge.

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

Monday 12 June 2023, 14:00-14:30

Excited states properties of materials from many-body perturbation theory

Myrta Grüning, Queen's University Belfast.

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

Monday 05 June 2023, 14:30-15:00

Real-time Subspace Methods for Hamiltonian Eigenvalue Estimation on Quantum Hardware

Katie Klymko, NERSC .

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

Monday 05 June 2023, 14:00-14:30

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

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

Antonio Strkalj, University of Cambridge.

Cavendish Laboratory, Small Lecture Theatre.

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

Exploring amorphous graphene with machine-learned atomic energies

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

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

Cavendish Laboratory, Small Lecture Theatre.

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

Solvated electron from first principles and machine learning

Dr Jinggang Lan, École Polytechnique Fédérale de Lausanne.

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

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

A quantum computing algorithm to speed up Metropolis sampling

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

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

Monday 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

Prof. Daan Frenkel, Cambridge.

Department of Chemistry, Cambridge, Wolfson Lecture Theatre.

Friday 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

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

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

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

Dr Hugh Burton, Oxford.

Department of Chemistry, Cambridge, Pfizer Lecture Theatre.

Monday 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

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

Department of Chemistry, Cambridge, Pfizer Lecture Theatre.

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

Machine learning aided fast and accurate quantum chemistry for solvated molecules

Prof Fang Liu, Emory University.

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

Monday 06 March 2023, 14:30-15:00

Structures and Quantum Effects of Short Hydrogen Bonds in Proteins

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

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

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

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

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

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

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

Probing Realistic Water-2D Material Interfaces via Combined Quantum and Classical Simulations

Ananth Govind Rajan, Indian Institute of Science Bangalore, India.

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

Monday 27 February 2023, 14:00-14:30

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

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

Pfizer Lecture Theatre, Department of Chemistry.

Monday 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

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

Pfizer Lecture Theatre, Department of Chemistry.

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

Machine learning for nanoporous materials design

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

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

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

Machine learning methods for heterogeneous catalysis

Prof Mie Andersen, Aarhus University, Denmark.

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

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

Moving beyond screening via generative machine learning models

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

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

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

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

Prof Alexandre Tkatchenko, University of Luxembourg.

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

Monday 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

Dr Philipp Pracht, Cambridge.

Mott Seminar Room 531, Cavendish Laboratory.

Monday 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

Dr Jan Behrends, University of Cambridge (TCM).

Mott Seminar Room 531, Cavendish Laboratory.

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

High-performance predictions of electron and phonon transport from first-principles

Jennifer Coulter, Harvard.

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

Monday 23 January 2023, 14:30-15:00

Ab initio charge transport of ionic fluids: invariance principles and topological invariants

Federico Grasselli, EPFL.

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

Monday 23 January 2023, 14:00-14:30

Sparse Gaussian Process Potentials and Simulations of Solid Electrolytes

Dr Amir Hajibabaei, University of Cambridge.

Small Lecture Theatre, Bragg Building, Cavendish .

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

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

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

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

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

A weak convergence viewpoint on invertible coarse-graining

Prof. Grant M. Rotskoff, Stanford.

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

Monday 28 November 2022, 14:30-15:00

Exploring chemical reactions through automation and machine learning

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

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

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

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

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

Zoom.

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

Clustering and learning reaction coordinates directly using atomic positions

Prof Glen Hocky, New York University.

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

Monday 21 November 2022, 14:00-14:30

Antibody binding regulates the dynamics of the cellular prion protein

Dr Ioana Ilie, University of Amsterdam.

Zoom.

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

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

Dr Anna Puszkarska, AstraZeneca.

Zoom.

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

Molecular simulations of crystallization of halide perovskites

Paramvir Ahlawat, University of Cambridge.

Dept of Chemistry, Wolfson Lecture Theatre .

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

Small-molecule binding to intrinsically disordered proteins

Dr Gabi Heller, Newnham College, Cambridge.

Dept of Chemistry, Wolfson Lecture Theatre .

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

Spin fluctuations and Wigner thermal transport in thermoelectric skutterudites

Enrico di Lucente, EPFL.

TCM Seminar Room (530), Cavendish Laboratory, Department of Physics.

Wednesday 02 November 2022, 14:00-15:00

Understanding carbonate mineral crystallisation from atomistic simulations of ion association, surface adsorption and impurity incorporation processes

Julie Aufort, IMPMC, CNRS, Sorbonne Université, MNHN, IRD, 4 place Jussieu, Paris, France.

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

Monday 31 October 2022, 14:30-15:00

Wavepacket studies of the water-dimer: insights from exact quantum dynamics

Steve Ndengué, Senior Lecturer, ICTP-EAIFR. .

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

Monday 31 October 2022, 14:00-14:30

Phonon traces and quasilocalized vibrations in vitreous silica

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

Zoom.

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

Crystallinity characterization of white matter in the human brain

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

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

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

Specific ion effects in aqueous electrolyte solutions from first-principles derived neural network potentials

Virtual

Dr Shuwen Yue, Massachusetts Institute of Technology, USA.

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

Monday 17 October 2022, 14:30-15:00

Dynamical disorder and carrier localization in halide perovskites

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

Julia Wiktor, Chalmers University of Technology.

Zoom.

Monday 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

Dr Joseph Barker, University of Leeds.

Venue to be confirmed.

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

Ab initio chemical potentials

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

Prof Bingqing Cheng, ISTA, Austria.

Venue to be confirmed.

Monday 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

Cas van der Oord, University of Cambridge.

Goldsmiths 1, Department of Materials Science & Metallurgy.

Monday 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

Dr Lixin Sun, Microsoft Research, UK.

Goldsmiths 1, Department of Materials Science & Metallurgy.

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

Zentropy

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

Goldsmiths 1, Department of Materials Science & Metallurgy.

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

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

Speical date seminar

Andrea Zen, Universita' di Napoli Federico II.

Cambridge University Engineering Department, Lecture Theater 2.

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

Optimizing liquid-solid slip in nanofluidic systems

Speical date seminar

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

Cambridge University Engineering Department, Lecture Theater 2.

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

Machine-Learning a Transferable Coarse-grained Protein Force Field

Venue to be confirmed

Felix Musil, Free University Berlin, Germany.

see in special message.

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

Pre-training Molecular Graph Representation with 3D Geometry

Hanchen Wang, Cambridge.

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

Monday 27 June 2022, 14:00-14:30

Simulating Thousands of Atoms using Linear Scaling BigDFT

Laura Ratcliff, University of Bristol.

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

Monday 20 June 2022, 14:30-15:00

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

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

Venue to be confirmed.

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

Rules of Formation of H-C-N-O Compounds at High Pressure, the Fates of Planetary Ices

Lewis Conway.

Venue to be confirmed.

Monday 13 June 2022, 14:30-14:30

Tunneling and Zero-Point Energy Effects in Multidimensional Hydrogen Transfer Reactions

Dr Yair Litman, Yusuf Hamied Department of Chemistry, University of Cambridge.

Dyson Meeting Room (Engineering) and zoom: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09.

Monday 13 June 2022, 14:00-14:30

Enhancing local fluctuations to study rare event transitions

Venue to be confirmed

Jayashrita Debnath, Max Planck Institute of Biophysics, Germany.

see in special message.

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

Programming phase behavior in multicomponent biopolymer solutions

Prof. William Jacobs, Princeton.

Venue to be confirmed.

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

Identifying degradation patterns of lithium ion batteries from impedance spectroscopy using machine learning

Yunwei Zhang, Sun Yat-sen University.

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

Monday 30 May 2022, 14:30-15:00

Equivariant N-centered representations for atomistic machine learning

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

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

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

Differentiable molecular simulation to improve protein force fields

Joe Greener, MRC Laboratory of Molecular Biology, Cambridge.

Venue to be confirmed.

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

Non-Abelian braiding of phonons from first principles

Bo Peng, Cavendish Laboratory, University of Cambridge.

Venue to be confirmed.

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

Solving quantum chemistry problems on first generation digital quantum computers

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

Pauline J. Ollitrault, IBM Research Zürich .

Venue to be confirmed.

Monday 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

Dr Kiersten Ruff, Washington University in St. Louis.

Venue to be confirmed.

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

Ground-state properties of metals from wavefunction quantum chemistry

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

Verena A. Neufeld, Columbia University.

Venue to be confirmed.

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

Water transport in boron nitride nanotube membranes

Sritay Mistry, University of Edinburgh.

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

Monday 09 May 2022, 14:00-14:30

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

Burigede Liu, University of Cambridge Engineering Department.

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

Monday 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

David P. Kovacs, University of Cambridge.

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

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

How Machine Learning can assist Medicinal Chemistry in Drug Discovery

Marwin Segler, Microsoft.

Venue to be confirmed.

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

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

Carla Verdi, University of Vienna.

Venue to be confirmed.

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

Electrostatic effects in nanoscale ferroelectrics

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

Venue to be confirmed.

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

Computational discovery of porous molecular materials

Kim Jelfs, Imperial.

Venue to be confirmed.

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

Improving Data Sub-selection for Supervised Tasks with Principal Covariates Regression

Rose K. Cersonsky, EPFL.

Venue to be confirmed.

Monday 14 March 2022, 14:30-15:00

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

Atreyee Banerjee, MPI for Polymer Research.

Venue to be confirmed.

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

Overcoming obstacles: a collective microbial solution to a shared problem

Diana Fusco, Cambridge.

Venue to be confirmed.

Monday 07 March 2022, 14:30-15:00

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

Ioan-Bogdan Magdau, Cambridge.

Venue to be confirmed.

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

Near-atomistic Modeling of Chromatin – Leveraging Computational Advances to Uncover Mechanistic Insights

Xingcheng Lin, Department of Chemistry, MIT.

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

Monday 28 February 2022, 14:30-15:00

Extended Tight-Binding Methods – Development, Application, and Future Directions

Christoph Bannwarth, RWTH Aachen University.

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

Monday 28 February 2022, 14:00-14:30

Active matter under control: insights from response theory

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

Dr Luke Davis, Université du Luxembourg.

Venue to be confirmed.

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

Validation of Prediction Uncertainty in Computational Chemistry

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

Pascal Pernot, CNRS, Université Paris-Sud.

Venue to be confirmed.

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

Understanding the electric double-layer from molecular dynamics

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

Mathieu Salanne, Sorbonne Université.

Venue to be confirmed.

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

Four Generations of Neural Network Potentials

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

Jörg Behler, Georg-August-Universität Göttingen.

Venue to be confirmed.

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

Optimizing sampling and free energy estimation with normalizing flows

Peter Wirnsberger, Cambridge.

Venue to be confirmed.

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

Dynamics of active fluids : glassy behaviour and collective fluctuations

Robert Jack, Cambridge.

Venue to be confirmed.

Monday 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

Jan Hermann, FU Berlin.

Venue to be confirmed.

Monday 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

Claudio Zeni, SISSA, Italy.

Venue to be confirmed.

Monday 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

Miquel Royo, Institut de Ciència de Materials de Barcelona.

Venue to be confirmed.

Monday 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

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

Venue to be confirmed.

Monday 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

Yasmine Al-Hamdani, UCL.

Venue to be confirmed.

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

Fractional noise in nanopores

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

Sophie Marbach, Courant Institute, NYU.

Venue to be confirmed.

Monday 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

Yuting Irene Li, University of Cambridge.

BMS Lecture Theatre, Department of Chemistry.

Monday 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

Samuel Niblett, Lawrence Berkeley National Laboratory.

BMS Lecture Theatre, Department of Chemistry.

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

Balancing accuracy and efficiency of electronic structure simulations: Academic developments vs. industrial applications

Gerit Brandenburg, Merck.

Location TBA.

Monday 29 November 2021, 16:30-17:00

Bridging Length Scales in Electrolyte Transport Theory via the Onsager Framework

Kara Fong, UC Berkeley.

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

Monday 29 November 2021, 16:00-16:30

Infrared Spectra at Coupled Cluster Accuracy from Neural Network Representation

Fabien Brieuc, CEA.

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

Monday 22 November 2021, 16:30-17:00

How to best use TDDFT in Ehrenfest dynamics

Neepa Maitra, Rutgers University.

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

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

Language based Pre-training for Drug Discovery

Bharath Ramsundar.

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

Monday 15 November 2021, 16:30-17:00

Machine Learning in Chemical Reaction Space

Sina Stocker, Technical University of Munich.

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

Monday 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

Andela Šarić, UCL.

Dept of Chemistry, Wolfson Lecture Theatre and Zoom.

Monday 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

Jack Whaley-Baldwin, University of Cambridge.

Dept of Chemistry, Wolfson Lecture Theatre and Zoom.

Monday 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

Michele Simoncelli, EPFL.

Dept of Chemistry, Wolfson Lecture Theatre and Zoom.

Monday 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

Maria-Andreea Filip, University of Cambridge.

Dept of Chemistry, Wolfson Lecture Theatre and Zoom.

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

Ab Initio Theory of Exciton Transport from the Ballistic to Diffusive Regimes

Diana Qiu, Yale University.

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

Monday 25 October 2021, 16:30-17:00

Excited-state learning for longer time scales and the simulation of excited tyrosine

Julia Westermayr, University of Warwick.

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

Monday 25 October 2021, 16:00-16:30

Modelling of Complex Energy Materials with Machine Learning

Nongnuch Artrith, Utrecht University.

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

Monday 18 October 2021, 16:30-17:00

Long Range Interactions and Aqueous Assembly

Richard Remsing, Rutgers University.

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

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

A coarse-grained perspective on water's dielectric response at interfaces

Georg Menzl, Lawrence Berkeley National Laboratory.

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

Monday 11 October 2021, 16:30-17:00

Quantum Machine Learning

O. Anatole von Lilienfeld, University of Vienna.

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

Monday 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

Venkat Kapil, University of Cambridge.

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

Monday 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

Camille Scalliet, University of Cambridge.

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

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

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

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

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

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

Machine Learning for the Materials World

Efthimios Kaxiras, Harvard University.

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

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

Exploration and learning of free energy landscapes of molecular crystals and oligopeptides

Mark E. Tuckerman, New York University.

Maxwell Centre, JJ Thomson Avenue.

Friday 19 May 2017, 11:00-12:00

Multiscale Simulations of Patchy Particle Systems Combining Molecular Dynamics, Path Sampling and Green’s Function Reaction Dynamics

Prof. Peter Bolhuis (University of Amsterdam).

Dept. of Engineering (Trumpington St), Lecture Room 4 (ground floor).

Thursday 27 April 2017, 16:15-17:15

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

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

Dept. of Chemistry, Wolfson Lecture Theatre.

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

Masterclass III - How to Calculate Ferroelectric Polarization

Prof. Dr. Nicola Spaldin ( ETH Zürich).

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

Friday 13 May 2016, 15:00-16:00

Masterclass II - The Modern Theory of Polarization

Prof. Dr. Nicola Spaldin ( ETH Zürich).

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

Friday 13 May 2016, 11:00-12:00

Quantum mechanically derived biological force fields

Part of the "Advanced Computation for Drug Discovery" event

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

Maxwell Centre, JJ Thomson Seminar Room.

Thursday 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

Matthew Segall, Optibrium Ltd..

Maxwell Centre, JJ Thomson Seminar Room.

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

Small & Large Challenges for Molecular Simulation in Drug Discovery

Erik Lindahl.

Maxwell Centre, JJ Thomson Seminar Room.

Thursday 12 May 2016, 15:45-16:45

Masterclass I - Ferroelectrics

Prof. Dr. Nicola Spaldin ( ETH Zürich).

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

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

Title to be confirmed

Erik Lindahl.

Maxwell Centre, JJ Thomson Seminar Room.

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

Materials modeling using modern computers: from the Earth’s core simulations towards accelerated knowledge-based materials design

Igor. A. Abrikosov (Linköping University and NUST “MISIS”).

Goldsmiths 1 lecture theatre (Department of Materials Science).

Tuesday 03 November 2015, 10:00-11:00

Computational Science at the Argonne Leadership Computing Facility

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

Cambridge University Engineering Department, Lecture Room 3A.

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

Protein Disorder in Assembly and Regulation of Macromolecular Machines

Elisar Barbar, Oregon State University.

Unilever Lecture Theatre, Department of Chemistry.

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