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Pavan Kumar Behara

Showing results (1-10 of 11) with videos related to

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Physical Chemistry Chemical Physics : PCCP|November 1, 2019
Electron transfer in extended systems: characterization by periodic density functional theory including the electronic couplingPavan Kumar Behara, Michel Dupuis
Digital Discovery|November 28, 2023
A transferable double exponential potential for condensed phase simulations of small moleculesJoshua T Horton, Simon Boothroyd, Pavan Kumar Behara, et al.
British Journal of Pharmacology|April 9, 2026
Therapeutic potential of small molecules that block receptor-induced Kv7/M-current suppression in neuroprotection, seizures, and painYoung Woo Kim, Pavan Kumar Behara, Lamees Alhassen, et al.
ACS Applied Materials & Interfaces|November 20, 2018
Synthesis and Anisotropic Electrocatalytic Activity of Covellite Nanoplatelets with Fixed Thickness and Tunable DiameterYang Liu, Hanguang Zhang, Pavan Kumar Behara, et al.
The Journal of Physical Chemistry. B|August 1, 2024
Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force FieldsPavan Kumar Behara, Hyesu Jang, Joshua T Horton, et al.
The Journal of Physical Chemistry. B|July 11, 2024
The Open Force Field Initiative: Open Software and Open Science for Molecular ModelingLily Wang, Pavan Kumar Behara, Matthew W Thompson, et al.
Scientific Data|January 4, 2023
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning PotentialsPeter Eastman, Pavan Kumar Behara, David L Dotson, et al.
Journal of Chemical Information and Modeling|November 9, 2022
Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at ScaleJoshua T Horton, Simon Boothroyd, Jeffrey Wagner, et al.
Chemical Science|August 16, 2024
Machine-learned molecular mechanics force fields from large-scale quantum chemical dataKenichiro Takaba, Anika J Friedman, Chapin E Cavender, et al.
Journal of Chemical Theory and Computation|April 21, 2026
Developing and Benchmarking Sage 2.3.0 with the AshGC Neural Network Charge ModelLily Wang, Irfan Alibay, Pavan Kumar Behara, et al.
Pageof 2

Showing results (1-10 of 11) with videos related to

Sort By:
Pageof 2
Physical Chemistry Chemical Physics : PCCP|November 1, 2019
Electron transfer in extended systems: characterization by periodic density functional theory including the electronic couplingPavan Kumar Behara, Michel Dupuis
Digital Discovery|November 28, 2023
A transferable double exponential potential for condensed phase simulations of small moleculesJoshua T Horton, Simon Boothroyd, Pavan Kumar Behara, et al.
British Journal of Pharmacology|April 9, 2026
Therapeutic potential of small molecules that block receptor-induced Kv7/M-current suppression in neuroprotection, seizures, and painYoung Woo Kim, Pavan Kumar Behara, Lamees Alhassen, et al.
ACS Applied Materials & Interfaces|November 20, 2018
Synthesis and Anisotropic Electrocatalytic Activity of Covellite Nanoplatelets with Fixed Thickness and Tunable DiameterYang Liu, Hanguang Zhang, Pavan Kumar Behara, et al.
The Journal of Physical Chemistry. B|August 1, 2024
Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force FieldsPavan Kumar Behara, Hyesu Jang, Joshua T Horton, et al.
The Journal of Physical Chemistry. B|July 11, 2024
The Open Force Field Initiative: Open Software and Open Science for Molecular ModelingLily Wang, Pavan Kumar Behara, Matthew W Thompson, et al.
Scientific Data|January 4, 2023
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning PotentialsPeter Eastman, Pavan Kumar Behara, David L Dotson, et al.
Journal of Chemical Information and Modeling|November 9, 2022
Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at ScaleJoshua T Horton, Simon Boothroyd, Jeffrey Wagner, et al.
Chemical Science|August 16, 2024
Machine-learned molecular mechanics force fields from large-scale quantum chemical dataKenichiro Takaba, Anika J Friedman, Chapin E Cavender, et al.
Journal of Chemical Theory and Computation|April 21, 2026
Developing and Benchmarking Sage 2.3.0 with the AshGC Neural Network Charge ModelLily Wang, Irfan Alibay, Pavan Kumar Behara, et al.
Pageof 2