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Andrew C. Simmonett

Georgia Institute of Technology

34H-index
93Paper Count
1.2WCitation Count
Published Papers 43
Publication Date
MBX: A many-body energy and force calculator for data-driven many-body simulations
err2023-08-01
err22
PREAI
errRiera, Marc; Knight, Christopher; Bull-Vulpe, Ethan F.; Zhu, Xuanyu; Agnew, Henry; Smith, Daniel G. A. C.; Simmonett, Andrew; Paesani, Francesco
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Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs
err2021-11-22
err29
errOAAI
errSmith, Daniel G. A.; Lolinco, Annabelle T.; Glick, Zachary L.; Lee, Jiyoung; Alenaizan, Asem; Barnes, Taylor A.; Borca, Carlos H.; Di Remigio, Roberto; Dotson, David L.; Ehlert, Sebastian; Heide, Alexander G.; Herbst, Michael F.; Hermann, Jan; Hicks, Colton B.; Horton, Joshua T.; Hurtado, Adrian G.; Kraus, Peter; Kruse, Holger; Lee, Sebastian J. R.; Misiewicz, Jonathon P.; Naden, Levi N.; Ramezanghorbani, Farhad; Scheurer, Maximilian; Schriber, Jeffrey B.; Simmonett, Andrew C.; Steinmetzer, Johannes; Wagner, Jeffrey R.; Ward, Logan; Welborn, Matthew; Altarawy, Doaa; Anwar, Jamshed; Chodera, John D.; Dreuw, Andreas; Kulik, Heather J.; Liu, Fang; Martinez, Todd J.; Matthews, Devin A.; Schaefer, Henry F., III; Sponer, Jiri; Turney, Justin M.; Wang, Lee-Ping; De Silva, Nuwan; King, Rollin A.; Stanton, John F.; Gordon, Mark S.; Windus, Theresa L.; Sherrill, C. David; Burns, Lori A.
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The Extended Eighth-Shell method for periodic boundary conditions with rotational symmetry
err2021-05-11
err4
PREAI
errPrasad, Samarjeet; Simmonett, Andrew C.; Meana-Paneda, Ruben; Brooks, Bernard R.
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Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory
err2021-04-08
err21
errOAAI
errChen, Lieyang; Cruz, Anthony; Roe, Daniel R.; Simmonett, Andrew C.; Wickstrom, Lauren; Deng, Nanjie; Kurtzman, Tom
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Semi-automated Optimization of the CHARMM36 Lipid Force Field to Include Explicit Treatment of Long-Range Dispersion
err2021-02-23
err51
errOAAI
errYu, Yalun; Kramer, Andreas; Venable, Richard M.; Simmonett, Andrew C.; MacKerell, Alexander D., Jr.; Klauda, Jeffery B.; Pastor, Richard W.; Brooks, Bernard R.
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A compression strategy for particle mesh Ewald theory
err2021-02-04
err41
errOAAI
errSimmonett, Andrew C.; Brooks, Bernard R.
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A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations
err2021-01-13
err24
errOAAI
errPan, Xiaoliang; Nam, Kwangho; Epifanovsky, Evgeny; Simmonett, Andrew C.; Rosta, Edina; Shao, Yihan
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PSI4 1.4: Open-source software for high-throughput quantum chemistry
err2020-05-13
err684
errOAAI
errSmith, Daniel G. A.; Burns, Lori A.; Simmonett, Andrew C.; Parrish, Robert M.; Schieber, Matthew C.; Galvelis, Raimondas; Kraus, Peter; Kruse, Holger; Di Remigio, Roberto; Alenaizan, Asem; James, Andrew M.; Lehtola, Susi; Misiewicz, Jonathon P.; Scheurer, Maximilian; Shaw, Robert A.; Schriber, Jeffrey B.; Xie, Yi; Glick, Zachary L.; Sirianni, Dominic A.; O'Brien, Joseph Senan; Waldrop, Jonathan M.; Kumar, Ashutosh; Hohenstein, Edward G.; Pritchard, Benjamin P.; Brooks, Bernard R.; Schaefer, Henry F., III; Sokolov, Alexander Yu.; Patkowski, Konrad; DePrince, A. Eugene, III; Bozkaya, Ugur; King, Rollin A.; Evangelista, Francesco A.; Turney, Justin M.; Crawford, T. Daniel; Sherrill, C. David
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Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects
err2019-04-19
err29
errOAAI
errKraemer, Andreas; Pickard, Frank C.; Huang, Jing; Venable, Richard M.; Simmonett, Andrew C.; Reith, Dirk; Kirschner, Karl N.; Pastor, Richard W.; Brooks, Bernard R.
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PSI4NUMPY: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
err2018-05-17
err129
PREAI
errSmith, Daniel G. A.; Burns, Lori A.; Sirianni, Dominic A.; Nascimento, Daniel R.; Kumar, Ashutosh; James, Andrew M.; Schriber, Jeffrey B.; Zhang, Tianyuan; Zhang, Boyi; Abbott, Adam S.; Berquist, Ericv J.; Lechner, Marvin H.; Cunha, Leonardo A.; Heide, Alexander G.; Waldrop, Jonathan M.; Takeshita, Tyler Y.; Alenaizan, Asem; Neuhauser, Daniel; King, Rollin A.; Simmonett, Andrew C.; Turney, Justin M.; Schaefer, Henry F.; Evangelista, Francesco A.; DePrince, A. Eugene, III; Crawford, T. Daniel; Patkowski, Konrad; Sherrill, C. David
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Comparison of Additive and Polarizable Models with Explicit Treatment of Long-Range Lennard-Jones Interactions Using Alkane Simulations
err2018-01-09
err49
errOAAI
errLeonard, Alison N.; Simmonett, Andrew C.; Pickard, Frank C.; Huang, Jing; Venable, Richard M.; Klauda, Jeffery B.; Brooks, Bernard R.; Pastor, Richard W.
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PSI4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
err2017-06-06
err1.1K
errOAAI
errParrish, Robert M.; Burns, Lori A.; Smith, Daniel G. A.; Simmonett, Andrew C.; DePrince, A. Eugene, III; Hohenstein, Edward G.; Bozkaya, Ugur; Sokolov, Alexander Yu.; Di Remigio, Roberto; Richard, Ryan M.; Gonthier, Jerome F.; James, Andrew M.; McAlexander, Harley R.; Kumar, Ashutosh; Saitow, Masaaki; Wang, Xiao; Pritchard, Benjamin P.; Prakash, Verma; Schaefer, Henry F., III; Patkowski, Konrad; King, Rollin A.; Valeev, Edward F.; Evangelista, Francesco A.; Turney, Justin M.; Crawford, T. Daniel; Sherrill, C. David
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Mapping the Drude polarizable force field onto a multipole and induced dipole model
err2017-06-05
err52
errOAAI
errHuang, Jing; Simmonett, Andrew C.; Pickard, Frank C.; MacKerell, Alexander D., Jr.; Brooks, Bernard R.
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An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches
err2017-01-24
err20
errOAAI
errHuang, Jing; Mei, Ye; Koenig, Gerhard; Simmonett, Andrew C.; Pickard, Frank C.; Wu, Qin; Wang, Lee-Ping; MacKerell, Alexander D., Jr.; Brooks, Bernard R.; Shao, Yihan
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An empirical extrapolation scheme for efficient treatment of induced dipoles
err2016-10-24
err29
errOAAI
errSimmonett, Andrew C.; Pickard, Frank C.; Ponder, Jay W.; Brooks, Bernard R.
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Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections
err2016-09-19
err28
PREAI
errPickard, Frank C.; Koenig, Gerhard; Tofoleanu, Florentina; Lee, Juyong; Simmonett, Andrew C.; Shao, Yihan; Ponder, Jay W.; Brooks, Bernard R.
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Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge
err2016-08-30
err26
errOAAI
errKoenig, Gerhard; Pickard, Frank C.; Huang, Jing; Simmonett, Andrew C.; Tofoleanu, Florentina; Lee, Juyong; Dral, Pavlo O.; Prasad, Samarjeet; Jones, Michael; Shao, Yihan; Thiel, Walter; Brooks, Bernard R.
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