Predicting Molecules--More Realism, Please
Hoffmann, Roald, Schleyer, Paul von Ragué, Schaefer, Henry F. III
Published in Angewandte Chemie (International ed.) (08.09.2008)
Published in Angewandte Chemie (International ed.) (08.09.2008)
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Journal Article
Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory
Jiang, Andy, Turney, Justin M., Schaefer, Henry F.
Published in Journal of chemical theory and computation (14.03.2023)
Published in Journal of chemical theory and computation (14.03.2023)
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Journal Article
Automatic Differentiation for Explicitly Correlated MP2
Mitchell, Erica C, Turney, Justin M, Schaefer, 3rd, Henry F
Published in Journal of chemical theory and computation (23.09.2024)
Published in Journal of chemical theory and computation (23.09.2024)
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Journal Article
Quantification of Hydrogen Bond Strength Based on Interaction Coordinates: A New Approach
Pandey, Sarvesh Kumar, Manogaran, Dhivya, Manogaran, Sadasivam
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.08.2017)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.08.2017)
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Journal Article
Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde
Morgan, W. James, Matthews, Devin A, Ringholm, Magnus, Agarwal, Jay, Gong, Justin Z, Ruud, Kenneth, Allen, Wesley D, Stanton, John F
Published in Journal of chemical theory and computation (13.03.2018)
Published in Journal of chemical theory and computation (13.03.2018)
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Journal Article
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
Computationally Driven Discovery of a BCR-ABL1 Kinase Inhibitor with Activity in Multidrug-Resistant Chronic Myeloid Leukemia
Hill, Jarvis, Givhan, R Houston, Yi, Bin, Jones, Robert M, Douglass, Eugene F, Xi, Yaguang, Schaefer, 3rd, Henry F, Crich, David
Published in Journal of medicinal chemistry (23.09.2024)
Published in Journal of medicinal chemistry (23.09.2024)
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Journal Article
Carbene-Stabilized Diphosphorus
Wang, Yuzhong, Xie, Yaoming, Wei, Pingrong, King, R. Bruce, Schaefer, III, Henry F, Schleyer, Paul v. R, Robinson, Gregory H
Published in Journal of the American Chemical Society (12.11.2008)
Published in Journal of the American Chemical Society (12.11.2008)
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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
Carbene‐Stabilized Disilicon as a Silicon‐Transfer Agent: Synthesis of a Dianionic Silicon Tris(dithiolene) Complex
Wang, Yuzhong, Tope, Cynthia A., Xie, Yaoming, Wei, Pingrong, Urbauer, Jeffrey L., Schaefer, Henry F., Robinson, Gregory H.
Published in Angewandte Chemie International Edition (02.06.2020)
Published in Angewandte Chemie International Edition (02.06.2020)
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Journal Article
Reduction of Dinitrogen via 2,3′-Bipyridine-Mediated Tetraboration
Li, Longfei, Wu, Zeyu, Zhu, Huajie, Robinson, Gregory H, Xie, Yaoming, Schaefer, Henry F
Published in Journal of the American Chemical Society (01.04.2020)
Published in Journal of the American Chemical Society (01.04.2020)
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Journal Article
Electrophilic Aromatic Substitution: New Insights into an Old Class of Reactions
Galabov, Boris, Nalbantova, Didi, Schleyer, Paul von R, Schaefer, Henry F
Published in Accounts of chemical research (21.06.2016)
Published in Accounts of chemical research (21.06.2016)
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Journal Article