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The Journal of Physical Chemistry. A|December 28, 2023
Vibrational Analysis of Constrained Molecular SystemsAnkur K Gupta, Krishnan RaghavachariThe Journal of Physical Chemistry. A|May 20, 2021
Interaction-Deletion: A Composite Energy Method for the Optimization of Molecular Systems Selectively Removing Specific Nonbonded InteractionsAnkur K Gupta, Benjamin C Gamoke, Krishnan RaghavachariJournal of Chemical Theory and Computation|March 26, 2024
Toward Post-Hartree-Fock Accuracy for Protein-Ligand Affinities Using the Molecules-in-Molecules Fragmentation-Based MethodAnkur K Gupta, Sarah Maier, Bishnu Thapa, et al.Dalton Transactions (Cambridge, England : 2003)|April 18, 2023
Tris(carbene)borates; alternatives to cyclopentadienyls in organolanthanide chemistryAmy N Price, Ankur K Gupta, Wibe A de Jong, et al.The Journal of Physical Chemistry. A|August 13, 2019
Mo Insertion into the H2 Bond in MoS- + H2 ReactionsAnkur K Gupta, Josey E Topolski, Kathleen A Nickson, et al.ACS Omega|September 30, 2024
Equivariant Neural Networks Utilizing Molecular Clusters for Accurate Molecular Crystal Lattice Energy PredictionsAnkur K Gupta, Miko M Stulajter, Yusuf Shaidu, et al.The Journal of Chemical Physics|February 10, 2020
The striking influence of oxophilicity differences in heterometallic Mo-Mn oxide cluster reactions with waterJarrett L Mason, Ankur K Gupta, Abbey J McMahon, et al.Journal of the American Chemical Society|March 12, 2025
Phase Change-Mediated Capture of Carbon Dioxide from Air with a Molecular Triamine Network SolidAdrian J Huang, Ankur K Gupta, Henry Z H Jiang, et al.Digital Discovery|November 28, 2023
14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathonKevin Maik Jablonka, Qianxiang Ai, Alexander Al-Feghali, et al.Pageof 1