Arbitrary-Order Derivatives of Quantum Chemical Methods via Automatic Differentiation
Abbott, Adam S, Abbott, Boyi Z, Turney, Justin M, Schaefer, Henry F
Published in The journal of physical chemistry letters (01.04.2021)
Published in The journal of physical chemistry letters (01.04.2021)
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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
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
The Structure and Cl–O Dissociation Energy of the ClOO Radical: Finally, the Right Answers for the Right Reason
Abbott, Adam S, Schaefer, Henry F
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (08.03.2018)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (08.03.2018)
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Journal Article
The addition of methanol to Criegee intermediates
Aroeira, Gustavo J. R, Abbott, Adam S, Elliott, Sarah N, Turney, Justin M, Schaefer, Henry F
Published in Physical chemistry chemical physics : PCCP (15.08.2019)
Published in Physical chemistry chemical physics : PCCP (15.08.2019)
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Journal Article
Radicals derived from acetaldehyde and vinyl alcohol
Estep, Marissa L, Morgan, W James, Winkles, Alexander T, Abbott, Adam S, Villegas-Escobar, Nery, Mullinax, J Wayne, Turner, Walter E, Wang, Xiao, Turney, Justin M, Schaefer, Henry F
Published in Physical chemistry chemical physics : PCCP (2017)
Published in Physical chemistry chemical physics : PCCP (2017)
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Journal Article
P si 4N um P y : 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., DePrince, A. Eugene, 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
The addition of methanol to Criegee intermediates
Aroeira, Gustavo R., Abbott, Adam S., Elliott, Sarah N., Turney, Justin M., Schaefer, Henry F.
Published in Physical chemistry chemical physics : PCCP (29.07.2019)
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Published in Physical chemistry chemical physics : PCCP (29.07.2019)
Journal Article
Radicals derived from acetaldehyde and vinyl alcoholElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp04671e
Estep, Marissa L, Morgan, W. James, Winkles, Alexander T, Abbott, Adam S, Villegas-Escobar, Nery, Mullinax, J. Wayne, Turner, Walter E, Wang, Xiao, Turney, Justin M, Schaefer, Henry F
Year of Publication 18.10.2017
Year of Publication 18.10.2017
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Journal Article