New Excited-State Proton Transfer Mechanisms for 1,8-Dihydroxydibenzo[a,h]phenazine
Zhao, Jinfeng, Yao, Hongbin, Liu, Jianyong, Hoffmann, Mark R
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.01.2015)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.01.2015)
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Journal Article
The Ground State Electronic Energy of Benzene
Eriksen, Janus J, Anderson, Tyler A, Deustua, J. Emiliano, Ghanem, Khaldoon, Hait, Diptarka, Hoffmann, Mark R, Lee, Seunghoon, Levine, Daniel S, Magoulas, Ilias, Shen, Jun, Tubman, Norm M, Whaley, K. Birgitta, Xu, Enhua, Yao, Yuan, Zhang, Ning, Alavi, Ali, Chan, Garnet Kin-Lic, Head-Gordon, Martin, Liu, Wenjian, Piecuch, Piotr, Sharma, Sandeep, Ten-no, Seiichiro L, Umrigar, C. J, Gauss, Jürgen
Published in The journal of physical chemistry letters (15.10.2020)
Published in The journal of physical chemistry letters (15.10.2020)
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Journal Article
Iterative Configuration Interaction with Selection
Zhang, Ning, Liu, Wenjian, Hoffmann, Mark R
Published in Journal of chemical theory and computation (14.04.2020)
Published in Journal of chemical theory and computation (14.04.2020)
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Journal Article
GVVPT2 energy gradient using a Lagrangian formulation
Theis, Daniel, Khait, Yuriy G, Hoffmann, Mark R
Published in The Journal of chemical physics (28.07.2011)
Published in The Journal of chemical physics (28.07.2011)
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Journal Article
Further Development of iCIPT2 for Strongly Correlated Electrons
Zhang, Ning, Liu, Wenjian, Hoffmann, Mark R
Published in Journal of chemical theory and computation (09.02.2021)
Published in Journal of chemical theory and computation (09.02.2021)
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Journal Article
Potential-Energy Curves for the Ground and Several Electronic States of NdO and NdS
Sepehri, Aliakbar, Azenkeng, Alexandar, Hoffmann, Mark R.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.04.2024)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.04.2024)
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Journal Article
Riemannian Trust Region Method for Minimization of the Fourth Central Moment for Localized Molecular Orbitals
Sepehri, Aliakbar, Li, Run R., Hoffmann, Mark R.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (22.06.2023)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (22.06.2023)
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Journal Article
iVI: An iterative vector interaction method for large eigenvalue problems
Huang, Chao, Liu, Wenjian, Xiao, Yunlong, Hoffmann, Mark R.
Published in Journal of computational chemistry (05.11.2017)
Published in Journal of computational chemistry (05.11.2017)
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Journal Article
Accurate Dissociation of Chemical Bonds Using DFT-in-DFT Embedding Theory with External Orbital Orthogonality
Tamukong, Patrick K, Khait, Yuriy G, Hoffmann, Mark R
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (12.01.2017)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (12.01.2017)
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Journal Article
Use of Density Functional Theory Orbitals in the GVVPT2 Variant of Second-Order Multistate Multireference Perturbation Theory
Hoffmann, Mark R, Helgaker, Trygve
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (05.03.2015)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (05.03.2015)
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