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


2022-11-21 14:00: Clustering and learning reaction coordinates directly using atomic positions (Prof Glen Hocky, New York University)

2022-11-28 14:00: Exploring chemical reactions through automation and machine learning (Prof. Fernanda Duarte, Department of Chemistry, University of Oxford)

2022-11-28 14:30: A weak convergence viewpoint on invertible coarse-graining (Prof. Grant M. Rotskoff, Stanford)

2022-12-05 14:00: Simulating the binding of the pioneer transcription factor Oct4 to the nucleosome (Dr Jan Huertas, Department of Chemistry, University of Cambridge)

2023-01-23 14:00: Ab initio charge transport of ionic fluids: invariance principles and topological invariants (Federico Grasselli, EPFL)

2023-01-23 14:30: High-performance predictions of electron and phonon transport from first-principles (Jennifer Coulter, Harvard)

2023-02-06 14:00: Fully Quantum (Bio)Molecular Simulations: Dream or Reality?  (Prof Alexandre Tkatchenko, University of Luxembourg)

2023-02-06 14:30: Moving beyond screening via generative machine learning models (Prof Taylor D. Sparks, Materials Science & Engineering, University of Utah)

2023-02-13 14:00: Machine learning methods for heterogeneous catalysis (Prof Mie Andersen, Aarhus University, Denmark)

2023-02-13 14:30: Machine learning for nanoporous materials design (Prof. Mohamad Moosavi, Chemical Engineering, The University of Toronto)

2023-02-27 14:00: Probing Realistic Water-2D Material Interfaces via Combined Quantum and Classical Simulations (Ananth Govind Rajan, Indian Institute of Science Bangalore, India)

2023-02-27 14:30: Thermal properties of MOF5: a comparison of molecular dynamics and Wigner transport approaches (Raffaela Cabriolu, Norwegian University of Science and Technology (NTNU) )

2023-03-06 14:00: Structures and Quantum Effects of Short Hydrogen Bonds in Proteins (Prof. Lu Wang, Department of Chemistry and Chemical Biology, Rutgers University)

2023-03-06 14:30:  Machine learning aided fast and accurate quantum chemistry for solvated molecules (Prof Fang Liu, Emory University)

2023-05-15 14:00: A quantum computing algorithm to speed up Metropolis sampling (Prof. Guglielmo Mazzola, Institute for Computational Science, University of Zurich)

2023-05-15 14:30: Solvated electron from first principles and machine learning (Dr Jinggang Lan,  École Polytechnique Fédérale de Lausanne)

2023-06-05 14:00: Real-time Subspace Methods for Hamiltonian Eigenvalue Estimation on Quantum Hardware (Katie Klymko, NERSC )

2023-06-05 14:30: Excited states properties of materials from many-body perturbation theory (Myrta Grüning, Queen's University Belfast)

2023-06-12 14:00: Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules (Elena Gelzinyte, University of Cambridge)

2023-10-16 14:00: New 'low-cost' electronic structure methods for large systems (Prof. Stefan Grimme,  University of Bonn)

2023-10-16 14:30: Different charge density waves in emergent kagome materials (Hengxin Tan, Weizmann Institute of Science, Rehovot, Israel)

2023-10-23 14:00: Two for One: Diffusion Models and Force Fields for Coarse-Grained Molecular Dynamics (Marloes Arts, University of Copenhagen, Denmark)

2023-10-23 14:30: Advances in realistic materials modeling with the DFT+DMFT approach (Sophie Beck, Flatiron institute, USA)

2023-11-06 14:00: Modelling Solution Chemistry (Prof. Maren Podewitz, Institute of Materials Chemistry, TU Wien, Austria.)

2023-11-06 14:30: Machine learning for molecular design of plasmonic nanosystems (Zsuzsanna Koczor-Benda, University of Warwick)

2023-11-13 14:00: 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)

2023-11-13 14:30: Ion migration in halide perovskites (Bo Cai, Nanjing University of Posts and Telecommunications)

2023-11-20 14:00: Bilayer nickelate La3Ni2O7: interlayer electronic correlations and high-Tc superconductivity (Siheon Ryee, Institute of Theoretical Physics, University of Hamburg, Germany)

2023-11-20 14:30: Adding functionality to machine-learning potentials: going beyond accuracy and speed (Miguel Caro, Aalto University)

2023-11-27 14:00: Quantum Simulations and Topology in out-of-equilibrium Floquet Systems (F. Nur Ünal, University of Cambridge)

2023-11-27 14:30: Embedding with auxiliary particles for strongly correlated materials (Carlos Mejuto-Zaera, International School for Advanced Studies, SISSA)

2024-01-22 14:00: 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)

2024-01-22 14:30: Exploring the Intersection Seam: Insights into Photochemical Properties (Prof. Elisa Pieri, University of North Carolina at Chapel Hill)

2024-02-05 14:00: ML-guided Materials Discovery (Janosh Riebesell, University of California, Berkeley)

2024-02-05 14:30: Neural functional theory for inhomogeneous (non-)equilibrium fluids (Florian Sammüller, University of Bayreuth)

2024-02-12 14:00: Creating chemical-reaction movies based on automated modeling (Dr. Dóra Papp, University of Szeged)

2024-02-12 14:30: Dynamical mean-field theory and its applications in correlated transition-metal oxides. (Dr. Liang Si, Northwest University and TU Wien)

2024-02-26 14:00: Understanding strongly correlated quantum materials using embedded dynamical mean-field theory (Khandker F. Quader, Department of Physics, Kent State University, USA)

2024-02-26 14:30: Electron-phonon and phonon-electron coupling (Samuel Poncé, Université catholique de Louvain)

2024-03-04 14:00: 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)

2024-03-04 14:30: Physically constrained machine learning: from single-particle Hamiltonians to electronic excitations   (Jigyasa Nigam ( Swiss Federal Institute of Technology Lausanne (EPFL)))

2024-03-11 14:30: Tensor-Reduced Atomic Density Representations (James Darby, University of Warwick)

2024-04-29 14:00: Merging Quantum Chemistry and Machine Learning for More Accurate Computational Models (Prof. Geoffrey Hutchison, University of Pittsburgh)

2024-04-29 14:30: Coexistence of Ion Diffusion and Superconductivity in Hydrides (Haoran Chen, Peking University)

2024-05-13 14:00: Towards the Next Generation of Spintronics: Transport in Van der Waals Antiferromagnets (Lishu Zhang, Peter Grünberg Institut (PGI-1) and Institute for Advanced Simulation (IAS-1), Forschungszentrum Jülich, Germany)

2024-05-13 14:30: Phonons for high-throughput phase diagram prediction from ephemeral data-derived potentials (Pascal Salzbrenner, University of Cambridge)

2024-05-15 14:30: Advanced materials modeling using extended Hubbard functionals (Iurii Timrov, Laboratory for Materials Simulations (LMS), Paul Scherrer Institut (PSI), CH-5232 Villigen PSI, Switzerland)

2024-05-20 14:00: High-throughput computational thermodynamics: a unique insight into the potential energy surface (Livia Bartok-Partay, University of Warwick)

2024-05-20 14:30: Advanced materials modeling using extended Hubbard functionals (Iurii Timrov, Paul Scherrer Institut (PSI))

2024-06-10 14:00: Decomposition of Response Tensors Using Point Group Representations  (Turan Birol, Department of Chemical Engineering and Materials Science, University of Minnesota, USA)

2024-06-10 14:30: Effective phonons for finite-temperature Raman spectroscopy from first principles: GaN and BaZrS3 (Dr. Florian Knoop, Linköping University)

2024-10-21 14:00: ML-MIX: A Package for Seamless Spatial Potential Mixing Inside LAMMPS (Fraser Birks,  University of Warwick)

2024-10-21 14:30: Anisotropic machine learning representations for coarse-graining (Arthur Lin, University of Wisconsin–Madison)

2024-11-04 14:30: Characterizing the electrical double layer at oxide-electrolyte interfaces using  machine learning potential simulations (Prof. Annabella Selloni, Princeton University)

2024-11-11 14:00: A tour of the MaZe for classical modeling of supercapacitors (Sara Bonella, EPFL)

2024-11-11 14:30: Fully non-linear neuromorphic computing with linear wave scattering (Clara Wanjura, Max Planck Institute for the Science of Light, Germany)

2024-12-02 14:00: Thermodynamic Integration along energy-based Diffusion Models (Balint Mate, University of Geneva)