Daniel G. A. Smith - Publications, H-index & Citations

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Daniel G. A. Smith

achira

28H-index

67Paper Count

4.6KCitation Count

Published Papers 27

Publication Date

The Open Molecular Software Foundation (OMSF) and the Growing Role of Open Source Software in Molecular Modeling

Journal of Chemical Information and Modeling

IF5.3

2026-03-10

PREAI

Karmen Čondić-Jurkić; Irfan Alibay; Woody Sherman; Mallory R. Tollefson; W. Patrick Walters; Zachary Baker; Lillian T. Chong; Jennifer N. Wei; Jeffrey Gray; Brian D. Weitzner; Daniel G. A. Smith; Julia Koehler Leman; Chris Bahl; David L. Mobley

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MBX: A many-body energy and force calculator for data-driven many-body simulations

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2023-08-01

PREAI

Riera, Marc; Knight, Christopher; Bull-Vulpe, Ethan F.; Zhu, Xuanyu; Agnew, Henry; Smith, Daniel G. A. C.; Simmonett, Andrew; Paesani, Francesco

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#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol

INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS

IF2.5

2022-10-02

OAAI

Dommer, Abigail; Casalino, Lorenzo; Kearns, Fiona; Rosenfeld, Mia; Wauer, Nicholas; Ahn, Surl-Hee; Russo, John; Oliveira, Sofia; Morris, Clare; Bogetti, Anthony; Trifan, Anda; Brace, Alexander; Sztain, Terra; Clyde, Austin; Ma, Heng; Chennubhotla, Chakra; Lee, Hyungro; Turilli, Matteo; Khalid, Syma; Tamayo-Mendoza, Teresa; Welborn, Matthew; Christensen, Anders; Smith, Daniel Ga; Qiao, Zhuoran; Sirumalla, Sai K.; O'Connor, Michael; Manby, Frederick; Anandkumar, Anima; Hardy, David; Phillips, James; Stern, Abraham; Romero, Josh; Clark, David; Dorrell, Mitchell; Maiden, Tom; Huang, Lei; McCalpin, John; Woods, Christopher; Gray, Alan; Williams, Matt; Barker, Bryan; Rajapaksha, Harinda; Pitts, Richard; Gibbs, Tom; Stone, John; Zuckerman, Daniel M.; Mulholland, Adrian J.; Miller, Thomas, III; Jha, Shantenu; Ramanathan, Arvind; Chong, Lillian; Amaro, Rommie E.

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Implementation of symmetry-adapted perturbation theory based on density functional theory and using hybrid exchange-correlation kernels for dispersion terms

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2022-07-14

OAAI

Xie, Yi; Smith, Daniel G. A.; Sherrill, C. David

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OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2021-11-23

OAAI

Christensen, Anders S.; Sirumalla, Sai Krishna; Qiao, Zhuoran; O'Connor, Michael B.; Smith, Daniel G. A.; Ding, Feizhi; Bygrave, Peter J.; Anandkumar, Animashree; Welborn, Matthew; Manby, Frederick R.; Miller, Thomas F., III

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Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2021-11-22

OAAI

Smith, 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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Development and Benchmarking of Open Force Field v1.0.0-the Parsley Small-Molecule Force Field

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2021-09-22

OAAI

Qiu, Yudong; Smith, Daniel G. A.; Boothroyd, Simon; Jang, Hyesu; Hahn, David F.; Wagner, Jeffrey; Bannan, Caitlin C.; Gokey, Trevor; Lim, Victoria T.; Stern, Chaya D.; Rizzi, Andrea; Tjanaka, Bryon; Tresadern, Gary; Lucas, Xavier; Shirts, Michael R.; Gilson, Michael K.; Chodera, John D.; Bayly, Christopher, I; Mobley, David L.; Wang, Lee-Ping

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Optimized damping parameters for empirical dispersion corrections to symmetry-adapted perturbation theory

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2021-06-18

OAAI

Schriber, Jeffrey B.; Sirianni, Dominic A.; Smith, Daniel G. A.; Burns, Lori A.; Sitkoff, Doree; Cheney, Daniel L.; Sherrill, C. David

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TheMolSSIQCArchiveproject: An open-source platform to compute, organize, and share quantum chemistry data

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE

IF27

2020-07-31

OAAI

Smith, Daniel G. A.; Altarawy, Doaa; Burns, Lori A.; Welborn, Matthew; Naden, Levi N.; Ward, Logan; Ellis, Sam; Pritchard, Benjamin P.; Crawford, T. Daniel

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The CECAM electronic structure library and the modular software development paradigm

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2020-07-13

OAAI

Oliveira, Micael J. T.; Papior, Nick; Pouillon, Yann; Blum, Volker; Artacho, Emilio; Caliste, Damien; Corsetti, Fabiano; de Gironcoli, Stefano; Elena, Alin M.; Garcia, Alberto; Garcia-Suarez, Victor M.; Genovese, Luigi; Huhn, William P.; Huhs, Georg; Kokott, Sebastian; Kucukbenli, Emine; Larsen, Ask H.; Lazzaro, Alfio; Lebedeva, Irina, V; Li, Yingzhou; Lopez-Duran, David; Lopez-Tarifa, Pablo; Lueders, Martin; Marques, Miguel A. L.; Minar, Jan; Mohr, Stephan; Mostofi, Arash A.; O'Cais, Alan; Payne, Mike C.; Ruh, Thomas; Smith, Daniel G. A.; Soler, Jose M.; Strubbe, David A.; Tancogne-Dejean, Nicolas; Tildesley, Dominic; Torrent, Marc; Yu, Victor Wen-zhe

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Driving torsion scans with wavefront propagation

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2020-06-25

OAAI

Qiu, Yudong; Smith, Daniel G. A.; Stern, Chaya D.; Feng, Mudong; Jang, Hyesu; Wang, Lee-Ping

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PSI4 1.4: Open-source software for high-throughput quantum chemistry

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2020-05-13

684

OAAI

Smith, 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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Efficient and automated computation of accurate molecular geometries using focal-point approximations to large-basis coupled-cluster theory

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2020-03-26

OAAI

Warden, Constance E.; Smith, Daniel G. A.; Burns, Lori A.; Bozkaya, Ugur; Sherrill, C. David

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Sharing Data from Molecular Simulations

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2019-09-17

OAAI

Abraham, Mark; Apostolov, Rossen; Barnoud, Jonathan; Bauer, Paul; Blau, Christian; Bonvin, Alexandre M. J. J.; Chavent, Matthieu; Chodera, John; Condic-Jurkic, Karmen; Delemotte, Lucie; Grubmueller, Helmut; Howard, Rebecca J.; Jordan, E. Joseph; Lindahl, Erik; Ollila, O. H. Samuli; Selent, Jana; Smith, Daniel G. A.; Stansfeld, Phillip J.; Tiemann, Johanna K. S.; Trellet, Mikael; Woods, Christopher; Zhmurov, Artem

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Stochastic resolution of identity second-order Matsubara Green's function theory

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2019-07-30

OAAI

Takeshita, Tyler Y.; Dou, Wenjie; Smith, Daniel G. A.; de Jong, Wibe A.; Baer, Roi; Neuhauser, Daniel; Rabani, Eran

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PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2019-06-17

PREAI

Abbott, Adam S.; Turney, Justin M.; Zhang, Boyi; Smith, Daniel G. A.; Altarawy, Doaa; Schaefer, Henry F., III

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Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2018-11-08

OAAI

Krylov, Anna; Windus, Theresa L.; Barnes, Taylor; Marin-Rimoldi, Eliseo; Nash, Jessica A.; Pritchard, Benjamin; Smith, Daniel G. A.; Altarawy, Doaa; Saxe, Paul; Clementi, Cecilia; Crawford, T. Daniel; Harrison, Robert J.; Jha, Shantenu; Pande, Vijay S.; Head-Gordon, Teresa

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PSI4NUMPY: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2018-05-17

129

PREAI

Smith, 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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The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2017-09-11

101

OAAI

Burns, Lori A.; Faver, John C.; Zheng, Zheng; Marshall, Michael S.; Smith, Daniel G. A.; Vanommeslaeghe, Kenno; MacKerell, Alexander D., Jr.; Merz, Kenneth M., Jr.; Sherrill, C. David

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PSI4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2017-06-06

1.1K

OAAI

Parrish, 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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Research Directions