MBX: A many-body energy and force calculator for data-driven many-body simulations
Riera, Marc, Knight, Christopher, Bull-Vulpe, Ethan F, Zhu, Xuanyu, Agnew, Henry, Smith, Daniel G A, Simmonett, Andrew C, Paesani, Francesco
Published in The Journal of chemical physics (07.08.2023)
Published in The Journal of chemical physics (07.08.2023)
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Journal Article
PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
Abbott, Adam S, Turney, Justin M, Zhang, Boyi, Smith, Daniel G. A, Altarawy, Doaa, Schaefer, Henry F
Published in Journal of chemical theory and computation (13.08.2019)
Published in Journal of chemical theory and computation (13.08.2019)
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Journal Article
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
Parrish, Robert M, Burns, Lori A, Smith, Daniel G. A, Simmonett, Andrew C, DePrince, A. Eugene, Hohenstein, Edward G, Bozkaya, Uğur, Sokolov, Alexander Yu, Di Remigio, Roberto, Richard, Ryan M, Gonthier, Jérôme F, James, Andrew M, McAlexander, Harley R, Kumar, Ashutosh, Saitow, Masaaki, Wang, Xiao, Pritchard, Benjamin P, Verma, Prakash, Schaefer, Henry F, Patkowski, Konrad, King, Rollin A, Valeev, Edward F, Evangelista, Francesco A, Turney, Justin M, Crawford, T. Daniel, Sherrill, C. David
Published in Journal of chemical theory and computation (11.07.2017)
Published in Journal of chemical theory and computation (11.07.2017)
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Journal Article
Development and Benchmarking of Open Force Field v1.0.0the Parsley Small-Molecule Force Field
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
Published in Journal of chemical theory and computation (12.10.2021)
Published in Journal of chemical theory and computation (12.10.2021)
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Journal Article
Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science
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
Published in The Journal of chemical physics (14.11.2018)
Published in The Journal of chemical physics (14.11.2018)
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Journal Article
Driving torsion scans with wavefront propagation
Qiu, Yudong, Smith, Daniel G A, Stern, Chaya D, Feng, Mudong, Jang, Hyesu, Wang, Lee-Ping
Published in The Journal of chemical physics (28.06.2020)
Published in The Journal of chemical physics (28.06.2020)
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Journal Article
The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions
Burns, Lori A, Faver, John C, Zheng, Zheng, Marshall, Michael S, Smith, Daniel G A, Vanommeslaeghe, Kenno, MacKerell, Jr, Alexander D, Merz, Jr, Kenneth M, Sherrill, C David
Published in The Journal of chemical physics (28.10.2017)
Published in The Journal of chemical physics (28.10.2017)
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Journal Article
Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
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, Eric 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, Crawford, T. Daniel, Patkowski, Konrad, Sherrill, C. David
Published in Journal of chemical theory and computation (10.07.2018)
Published in Journal of chemical theory and computation (10.07.2018)
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Journal Article
Efficient and automated computation of accurate molecular geometries using focal-point approximations to large-basis coupled-cluster theory
Warden, Constance E, Smith, Daniel G A, Burns, Lori A, Bozkaya, Uğur, Sherrill, C David
Published in The Journal of chemical physics (31.03.2020)
Published in The Journal of chemical physics (31.03.2020)
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Journal Article
Sharing Data from Molecular Simulations
Abraham, Mark, Apostolov, Rossen, Barnoud, Jonathan, Bauer, Paul, Blau, Christian, Bonvin, Alexandre M.J.J, Chavent, Matthieu, Chodera, John, Čondić-Jurkić, Karmen, Delemotte, Lucie, Grubmüller, 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
Published in Journal of chemical information and modeling (28.10.2019)
Published in Journal of chemical information and modeling (28.10.2019)
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Journal Article
Highly accurate potential energy surface for the He-H2 dimer
Bakr, Brandon W, Smith, Daniel G A, Patkowski, Konrad
Published in The Journal of chemical physics (14.10.2013)
Published in The Journal of chemical physics (14.10.2013)
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Journal Article
First-order symmetry-adapted perturbation theory for multiplet splittings
Patkowski, Konrad, Żuchowski, Piotr S, Smith, Daniel G A
Published in The Journal of chemical physics (28.04.2018)
Published in The Journal of chemical physics (28.04.2018)
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Journal Article
Highly Correlated Electronic Structure Calculations of the He–C3 van der Waals Complex and Collision-Induced Rotational Transitions of C3
Smith, Daniel G. A, Patkowski, Konrad, Trinh, Duy, Balakrishnan, N, Lee, Teck-Ghee, Forrey, Robert C, Yang, B. H, Stancil, P. C
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (21.08.2014)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (21.08.2014)
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Journal Article