| Spice, a dataset of drug-like molecules and peptides for training machine learning potentials P Eastman, PK Behara, DL Dotson, R Galvelis, JE Herr, JT Horton, Y Mao, ... Scientific Data 10 (1), 11, 2023 | 111 | 2023 |
| Development and benchmarking of open force field 2.0. 0: The Sage small molecule force field S Boothroyd, PK Behara, OC Madin, DF Hahn, H Jang, V Gapsys, ... Journal of Chemical Theory and Computation 19 (11), 3251-3275, 2023 | 107 | 2023 |
| Review on alumina trihydrate precipitation mechanisms and effect of Bayer impurities on hydrate particle growth rate R Sonthalia, P Behara, T Kumaresan, S Thakre International Journal of Mineral Processing 125, 137-148, 2013 | 53 | 2013 |
| Open force field BespokeFit: automating bespoke torsion parametrization at scale JT Horton, S Boothroyd, J Wagner, JA Mitchell, T Gokey, DL Dotson, ... Journal of chemical information and modeling 62 (22), 5622-5633, 2022 | 36 | 2022 |
| Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling PK Behara, M Dupuis Physical Chemistry Chemical Physics 22 (19), 10609-10623, 2020 | 20 | 2020 |
| Machine-learned molecular mechanics force fields from large-scale quantum chemical data K Takaba, AJ Friedman, CE Cavender, PK Behara, I Pulido, MM Henry, ... Chemical Science 15 (32), 12861-12878, 2024 | 13* | 2024 |
| Synthesis and Anisotropic Electrocatalytic Activity of Covellite Nanoplatelets with Fixed Thickness and Tunable Diameter Y Liu, H Zhang, PK Behara, X Wang, D Zhu, S Ding, SP Ganesh, ... ACS applied materials & interfaces 10 (49), 42417-42426, 2018 | 13 | 2018 |
| A transferable double exponential potential for condensed phase simulations of small molecules JT Horton, S Boothroyd, PK Behara, DL Mobley, DJ Cole Digital Discovery 2 (4), 1178-1187, 2023 | 11 | 2023 |
| Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond K Takaba, I Pulido, PK Behara, CE Cavender, AJ Friedman, MM Henry, ... arXiv preprint arXiv:2307.07085, 2023 | 9 | 2023 |
| Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields PK Behara, H Jang, JT Horton, T Gokey, DL Dotson, S Boothroyd, ... The Journal of Physical Chemistry B 128 (32), 7888-7902, 2024 | 7 | 2024 |
| The open force field initiative: Open software and open science for molecular modeling L Wang, PK Behara, MW Thompson, T Gokey, Y Wang, JR Wagner, ... The Journal of Physical Chemistry B 128 (29), 7043-7067, 2024 | 6 | 2024 |
| John Chodera, Caitlin Bannan, Andrea Rizzi, Trevorgokey, David Dotson, Jaime Rodrıguez-Guerra, Camila, Pavan Behara, Christopher Bayly, JoshHorton, Nathan M J Wagner, DL Mobley, M Thompson Lim, Victoria Lim, Sukanya Sasmal, Josh A. Mitchell, Daniel Smith, Lee-Ping …, 2021 | 4 | 2021 |
| Camila, Christopher Bayly, JoshHorton, trevorgokey, Nathan M J Wagner, DL Mobley, C Bannan, J Chodera, A Rizzi, M Thompson, ... Lim, Victoria Lim, Pavan Behara, SimonBoothroyd, Sukanya Sasmal, Daniel …, 0 | 3 | |
| Development and benchmarking of an open, self-consistent force field for proteins and small molecules from the Open Force Field Initiative CE Cavender, PK Behara, S Boothroyd, DL Dotson, JT Horton, JA Mitchell, ... Biophysical Journal 122 (3), 421a, 2023 | 2 | 2023 |
| Additive binary hard sphere mixtures: Eighth-order virial equation of state and stability analysis PK Behara State University of New York at Buffalo, 2015 | 2 | 2015 |
| BPS2025-Development and benchmarking of the open force field initiative self-consistent force field for proteins and small molecules CE Cavender, PK Behara, AJ Friedman, JT Horton, AR McIsaac, LG Smith, ... Biophysical Journal 124 (3), 483a-484a, 2025 | | 2025 |
| Development and benchmarking of a self-consistent force field for proteins and small molecules from open force field CE Cavender, PK Behara, DL Dotson, AJ Friedman, T Gokey, JT Horton, ... Biophysical Journal 123 (3), 421a, 2024 | | 2024 |
| Building an open, self-consistent force field for biopolymers and small molecules with the open force field initiative infrastructure CE Cavender, PK Behara, S Boothroyd, DL Dotson, IJ Pulido, ... Biophysical Journal 121 (3), 272a, 2022 | | 2022 |
| High-Performance Computing and Data Science in Materials for renewable energy science PK Behara State University of New York at Buffalo, 2020 | | 2020 |
| Eighth-order Virial Equation of State and Stability Analysis PK Behara | | 2015 |
