Showing 1–12 of 12 results
/ Date/ Name
May 6, 2020Molecular Mechanism of Gas Solubility in Liquid: Constant Chemical Potential Molecular Dynamics SimulationsJan 8, 2021Collective Variables for the Study of CrystallizationJul 9, 2019Simulations of Crystal Nucleation from Solution at Constant Chemical PotentialSep 28, 2022Collective Variables for Crystallization Simulations -- from Early Developments to Recent AdvancesFeb 17, 2024Graph Neural Networks for Predicting Solubility in Diverse Solvents using MolMerger incorporating Solute-solvent InteractionsJul 22, 2025Graph-Coarsening for Machine Learning Coarse-grained Molecular DynamicsNov 12, 2025SiDGen: Structure-informed Diffusion for Generative modeling of Ligands for ProteinsDec 7, 2023Electrostatic-driven Self-assembly of Janus-like Monolayer-protected Metal NanoclustersMar 13, 2022Solubility of organic salts in solvent-antisolvent mixtures: A combined experimental and molecular dynamics simulations approachApr 29, 2021Liquid-Liquid Critical Point in PhosphorusApr 15, 2019Naphthalene crystal shape prediction from molecular dynamics simulationsApr 21, 2021Solubility prediction of organic molecules with molecular dynamics simulations