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The Journal of Physical Chemistry. B|August 26, 2024
Polymorph-Specific Solubility Prediction of Urea Using Constant Chemical Potential Molecular Dynamics SimulationsNeha, Manya Aggarwal, Aashutosh Soni, et al.Physical Chemistry Chemical Physics : PCCP|September 11, 2024
Study of the solvent-dependent crystal shape of theophylline using constant chemical potential molecular dynamics simulationsNeha, Tarak KarmakarThe Journal of Physical Chemistry Letters|September 23, 2025
Multiscale Modeling Approach to Chiral Nanocluster Self-AssemblyNeha Yadav, Vikas Tiwari, Soumya Mondal, et al.ACS Omega|January 16, 2023
Collective Variables for Crystallization Simulations-from Early Developments to Recent AdvancesNeha, Vikas Tiwari, Soumya Mondal, et al.Journal of Chemical Theory and Computation|June 10, 2025
Locality-Sensitive Hashing-Based Data Set Reduction for Deep Potential TrainingAnmol, Anuj Kumar Sirohi, Neha, et al.The Journal of Physical Chemistry Letters|September 23, 2024
Unveiling the Role of Solvent in Solution Phase Chemical Reactions using Deep Potential-Based Enhanced Sampling SimulationsAnmol, Tarak KarmakarChemical Science|June 6, 2025
Modeling catalytic reaction on ligand-protected metal nanoclustersVikas Tiwari, Tarak KarmakarJournal of Chemical Theory and Computation|July 23, 2024
Graph Neural Networks for Predicting Solubility in Diverse Solvents Using MolMerger Incorporating Solute-Solvent InteractionsVansh Ramani, Tarak KarmakarThe Journal of Physical Chemistry. B|November 3, 2016
Molecular Dynamics and Free Energy Simulations of Phenylacetate and CO2 Release from AMDase and Its G74C/C188S Mutant: A Possible Rationale for the Reduced Activity of the LatterTarak Karmakar, Sundaram BalasubramanianNano Letters|March 31, 2025
Atomistic Details of Nanocluster Formation from Machine-Learned-Potential-Based SimulationsVikas Tiwari, Tarak KarmakarPageof 1,551