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
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
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
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
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 BTBR mouse model of autism spectrum disorders has learning and attentional impairments and alterations in acetylcholine and kynurenic acid in prefrontal cortex
McTighe, Stephanie M, Neal, Sarah J, Lin, Qian, Hughes, Zoë A, Smith, Daniel G
Published in PloS one (24.04.2013)
Published in PloS one (24.04.2013)
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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
Negative allosteric modulation of the mGluR5 receptor reduces repetitive behaviors and rescues social deficits in mouse models of autism
Silverman, Jill L, Smith, Daniel G, Rizzo, Stacey J Sukoff, Karras, Michael N, Turner, Sarah M, Tolu, Seda S, Bryce, Dianne K, Smith, Deborah L, Fonseca, Kari, Ring, Robert H, Crawley, Jacqueline N
Published in Science translational medicine (25.04.2012)
Published in Science translational medicine (25.04.2012)
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Journal Article
Melanocortin Receptor Agonists Facilitate Oxytocin-Dependent Partner Preference Formation in the Prairie Vole
Modi, Meera E, Inoue, Kiyoshi, Barrett, Catherine E, Kittelberger, Kara A, Smith, Daniel G, Landgraf, Rainer, Young, Larry J
Published in Neuropsychopharmacology (New York, N.Y.) (01.07.2015)
Published in Neuropsychopharmacology (New York, N.Y.) (01.07.2015)
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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
Replicable in vivo physiological and behavioral phenotypes of the Shank3B null mutant mouse model of autism
Dhamne, Sameer C, Silverman, Jill L, Super, Chloe E, Lammers, Stephen H T, Hameed, Mustafa Q, Modi, Meera E, Copping, Nycole A, Pride, Michael C, Smith, Daniel G, Rotenberg, Alexander, Crawley, Jacqueline N, Sahin, Mustafa
Published in Molecular autism (15.06.2017)
Published in Molecular autism (15.06.2017)
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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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