Bobby G. Sumpter - researchr alias

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Viewing Publication 1 - 11 from 11

2023

2019

A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulationsTao Yu, Florence Fabunmi, Jingsong Huang, Bobby G. Sumpter, Jacek Jakowski. jcc, 40(2):532-542, 2019. [doi]

2017

An automated analysis workflow for optimization of force-field parameters using neutron scattering dataVickie E. Lynch, Jose M. Borreguero, Debsindhu Bhowmik, Panchapakesan Ganesh, Bobby G. Sumpter, Thomas Proffen, Monojoy Goswami. jcphy, 340:128-137, 2017. [doi]

2009

Assessment of standard force field models against high-quality ::::ab initio:::: potential curves for prototypes of pi-pi, CH/pi, and SH/pi interactionsC. David Sherrill, Bobby G. Sumpter, Mutasem O. Sinnokrot, Michael S. Marshall, Edward G. Hohenstein, Ross C. Walker, Ian R. Gould. jcc, 30(14):2187-2193, 2009. [doi]

2007

A Toxicity Evaluation and Predictive System Based on Neural Networks and WaveletsPamela L. Piotrowski, Bobby G. Sumpter, Heinrich V. Malling, John S. Wassom, Pinyi Lu, Robin A. Brothers, Gary A. Sega, Sheryl A. Martin, Morey Parang. jcisd, 47(2):676-685, 2007. [doi]

2002

Large-Scale Normal Coordinate Analysis on Distributed Memory Parallel SystemsChao Yang, Padma Raghavan, Lloyd Arrowood, Donald W. Noid, Bobby G. Sumpter, Robert E. Tuzun. ijhpca, 16(4):409-424, 2002. [doi]

2001

Large-Scale Normal Coordinate Analysis for Molecular StructuresChao Yang, Barry W. Peyton, Donald W. Noid, Bobby G. Sumpter, Robert E. Tuzun. siamsc, 23(2):563-582, 2001. [doi]

2000

Computation of internal coordinates, derivatives, and gradient expressions: torsion and improper torsionRobert E. Tuzun, Donald W. Noid, Bobby G. Sumpter. jcc, 21(7):553-561, 2000. [doi]

1997

Treatment of multibody interactions in molecular simulations of systems with general bond networksRobert E. Tuzun, Donald W. Noid, Bobby G. Sumpter. jcc, 18(12):1513-1522, 1997. [doi]

1994

Neural Network-Graph Theory Approach to the Prediction of the Physical Properties of Organic CompoundsAndrei A. Gakh, Elena G. Gakh, Bobby G. Sumpter, Donald W. Noid. jcisd, 34(4):832-839, 1994. [doi]

1993

Neural Network Simulations on Massively Parallel Computers: Applications in Chemical PhysicsBobby G. Sumpter, Raymond E. Guenther, Christian Halloy, Coral Getino, Donald W. Noid. iwann 1993: 454-458

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