Showing 21–40 of 169 results
/ Date/ Name
Jul 30, 2025Uni-Mol3: A Multi-Molecular Foundation Model for Advancing Organic Reaction ModelingJul 23, 2025Reasoning-Driven Retrosynthesis Prediction with Large Language Models via Reinforcement LearningJun 10, 2025Full ab initio atomistic approach for morphology prediction of hetero-integrated crystals: A confrontation with experimentsMay 17, 2025Data Mining and Computational Screening of Rashba-Dresselhaus Splitting and Optoelectronic Properties in Two-Dimensional Perovskite MaterialsApr 10, 2025Electronic structure of fullerene nanoribbonsMar 17, 2025CoCCoA: Complex Chemistry in hot Cores with ALMA. The chemical evolution of acetone from ice to gasJan 2, 2025C$_{60}$ building blocks with tuneable structures for tailored functionalitiesNov 20, 2024Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and ChemistryOct 23, 2024Advanced simulations with PLUMED: OPES and Machine Learning Collective VariablesOct 12, 2024EquiJump: Protein Dynamics Simulation via SO(3)-Equivariant Stochastic InterpolantsOct 8, 2024Molecular Dynamics and Machine Learning Unlock Possibilities in Beauty Design -- A PerspectiveOct 7, 2024Mathematical modelling of flow and adsorption in a gas chromatographAug 20, 2024Revisiting the measurements and interpretations of DLVO forcesJul 18, 2024Atomistic evolution of active sites in multi-component heterogeneous catalystsJun 1, 2024Neural Polarization: Toward Electron Density for Molecules by Extending Equivariant NetworksMay 29, 2024Thermodynamically Informed Multimodal Learning of High-Dimensional Free Energy Models in Molecular Coarse GrainingMar 14, 2024Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force FieldsMar 12, 2024Simulation of a Diels-Alder Reaction on a Quantum ComputerMar 4, 2024Towards Large-Scale AFQMC Calculations: Large Time Step Auxiliary-Field Quantum Monte CarloMar 2, 2024Unexpected hydrogen dissociation in thymine: predictions from a novel coupled cluster theory