Pavan Kumar Behara

Publication Activity (10 Years)

Years Active: 2023-2024
Publications (10 Years): 10

Top Topics

Machine Learning

Molecular Dynamics

Energy Transfer

Top Venues

The journal of physical chemistry. B

Chemical science

Digital discovery

Journal of chemical theory and computation

This page only lists publications with an associated author ORCID identifier.

Publications

Pavan Kumar Behara, Hyesu Jang, Joshua T Horton, Trevor Gokey, David L Dotson, Simon Boothroyd, Christopher I Bayly, Daniel J Cole, Lee-Ping Wang, David L Mobley
Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields. The journal of physical chemistry. B (2024)
Kenichiro Takaba, Anika J Friedman, Chapin E Cavender, Pavan Kumar Behara, Iván Pulido, Michael M Henry, Hugo I MacDermott-Opeskin, Christopher R Iacovella, Arnav M Nagle, Alexander Matthew Payne, Michael R Shirts, David L Mobley, John D Chodera, Yuanqing Wang
Machine-learned molecular mechanics force fields from large-scale quantum chemical data. Chemical science 15 (32) (2024)
Kenichiro Takaba, Anika J Friedman, Chapin E Cavender, Pavan Kumar Behara, Iván Pulido, Michael M Henry, Hugo I MacDermott-Opeskin, Christopher R Iacovella, Arnav M Nagle, Alexander Matthew Payne, Michael R Shirts, David L Mobley, John D Chodera, Yuanqing Wang
Machine-learned molecular mechanics force fields from large-scale quantum chemical data. Chemical science 15 (32) (2024)
Pavan Kumar Behara, Hyesu Jang, Joshua T Horton, Trevor Gokey, David L Dotson, Simon Boothroyd, Christopher I Bayly, Daniel J Cole, Lee-Ping Wang, David L Mobley
Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields. The journal of physical chemistry. B 128 (32) (2024)
Pavan Kumar Behara, Hyesu Jang, Joshua T Horton, Trevor Gokey, David L Dotson, Simon Boothroyd, Christopher I Bayly, Daniel J Cole, Lee-Ping Wang, David L Mobley
Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields. The journal of physical chemistry. B 128 (32) (2024)
Pavan Kumar Behara, Hyesu Jang, Joshua T Horton, Trevor Gokey, David L Dotson, Simon Boothroyd, Christopher I Bayly, Daniel J Cole, Lee-Ping Wang, David L Mobley
Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields. The journal of physical chemistry. B 128 (32) (2024)
Kenichiro Takaba, Anika J Friedman, Chapin E Cavender, Pavan Kumar Behara, Iván Pulido, Michael M Henry, Hugo I MacDermott-Opeskin, Christopher R Iacovella, Arnav M Nagle, Alexander Matthew Payne, Michael R Shirts, David L Mobley, John D Chodera, Yuanqing Wang
Machine-learned molecular mechanics force fields from large-scale quantum chemical data. Chemical science 15 (32) (2024)
Kenichiro Takaba, Anika J Friedman, Chapin E Cavender, Pavan Kumar Behara, Iván Pulido, Michael M Henry, Hugo I MacDermott-Opeskin, Christopher R Iacovella, Arnav M Nagle, Alexander Matthew Payne, Michael R Shirts, David L Mobley, John D Chodera, Yuanqing Wang
Machine-learned molecular mechanics force fields from large-scale quantum chemical data. Chemical science 15 (32) (2024)
Simon Boothroyd, Pavan Kumar Behara, Owen C Madin, David F Hahn, Hyesu Jang, Vytautas Gapsys, Jeffrey R Wagner, Joshua T Horton, David L Dotson, Matthew W Thompson, Jessica Maat, Trevor Gokey, Lee-Ping Wang, Daniel J Cole, Michael K Gilson, John D Chodera, Christopher I Bayly, Michael R Shirts, David L Mobley
Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field. Journal of chemical theory and computation (2023)
Joshua T Horton, Simon Boothroyd, Pavan Kumar Behara, David L Mobley, Daniel J Cole
A transferable double exponential potential for condensed phase simulations of small molecules. Digital discovery 2 (4) (2023)