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West, Aaron C., Schmidt, Michael W., Gordon, Mark S., Ruedenberg, Klaus (2015) A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions. The Journal of Physical Chemistry A, 119 (41). 10360-10367 doi:10.1021/acs.jpca.5b03399

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Reference TypeJournal (article/letter/editorial)
TitleA Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions
JournalThe Journal of Physical Chemistry A
AuthorsWest, Aaron C.Author
Schmidt, Michael W.Author
Gordon, Mark S.Author
Ruedenberg, KlausAuthor
Year2015 (October 15)Volume119
Issue41
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpca.5b03399Search in ResearchGate
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Mindat Ref. ID3965478Long-form Identifiermindat:1:5:3965478:0
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Full ReferenceWest, Aaron C., Schmidt, Michael W., Gordon, Mark S., Ruedenberg, Klaus (2015) A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions. The Journal of Physical Chemistry A, 119 (41). 10360-10367 doi:10.1021/acs.jpca.5b03399
Plain TextWest, Aaron C., Schmidt, Michael W., Gordon, Mark S., Ruedenberg, Klaus (2015) A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions. The Journal of Physical Chemistry A, 119 (41). 10360-10367 doi:10.1021/acs.jpca.5b03399
In(2015, October) The Journal of Physical Chemistry A Vol. 119 (41) American Chemical Society (ACS)

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West, Aaron C., Schmidt, Michael W., Gordon, Mark S., Ruedenberg, Klaus (2015) A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of Urea. The Journal of Physical Chemistry A, 119 (41). 10368-10375 doi:10.1021/acs.jpca.5b03400
West, Aaron C., Schmidt, Michael W., Gordon, Mark S., Ruedenberg, Klaus (2015) A Comprehensive Analysis in Terms of Molecule-Intrinsic Quasi-Atomic Orbitals. IV. Bond Breaking and Bond Forming along the Dissociative Reaction Path of Dioxetane. The Journal of Physical Chemistry A, 119 (41). 10376-10389 doi:10.1021/acs.jpca.5b03402
West, Aaron C., Schmidt, Michael W., Gordon, Mark S., Ruedenberg, Klaus (2013) A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions. The Journal of Chemical Physics, 139 (23). 234107pp. doi:10.1063/1.4840776
West, Aaron C., Schmidt, Michael W., Gordon, Mark S., Ruedenberg, Klaus (2017) Intrinsic Resolution of Molecular Electronic Wave Functions and Energies in Terms of Quasi-atoms and Their Interactions. The Journal of Physical Chemistry A, 121 (5). 1086-1105 doi:10.1021/acs.jpca.6b10911
Schoendorff, George, West, Aaron C., Schmidt, Michael W., Ruedenberg, Klaus, Wilson, Angela K., Gordon, Mark S. (2017) Relativisticab InitioAccurate Atomic Minimal Basis Sets: Quantitative LUMOs and Oriented Quasi-Atomic Orbitals for the Elements Li–Xe. The Journal of Physical Chemistry A, 121 (18). 3588-3597 doi:10.1021/acs.jpca.7b01916
Schoendorff, George, West, Aaron C., Schmidt, Michael W., Ruedenberg, Klaus, Gordon, Mark S. (2019) Quasi-Atomic Bond Analyses in the Sixth Period: I. Relativistic Accurate Atomic Minimal Basis Sets for the Elements Cesium to Radon. The Journal of Physical Chemistry A, 123 (25). 5242-5248 doi:10.1021/acs.jpca.9b04023
Schoendorff, George, Schmidt, Michael W., Ruedenberg, Klaus, Gordon, Mark S. (2019) Quasi-Atomic Bond Analyses in the Sixth Period: II. Bond Analyses of Cerium Oxides. The Journal of Physical Chemistry A, 123 (25). 5249-5256 doi:10.1021/acs.jpca.9b04024
West, Aaron C., Duchimaza-Heredia, Juan J., Gordon, Mark S., Ruedenberg, Klaus (2017) Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital Analyses. The Journal of Physical Chemistry A, 121 (46). 8884-8898 doi:10.1021/acs.jpca.7b07054
Duchimaza Heredia, Juan J., Ruedenberg, Klaus, Gordon, Mark S. (2018) Quasi-Atomic Bonding Analysis of Xe-Containing Compounds. The Journal of Physical Chemistry A, 122 (13). 3442-3454 doi:10.1021/acs.jpca.8b00115
Schoendorff, George, Ruedenberg, Klaus, Gordon, Mark S. (2021) Multiple Bonding in Rhodium Monoboride. Quasi-atomic Analyses of the Ground and Low-Lying Excited States. The Journal of Physical Chemistry A, 125 (22) 4836-4846 doi:10.1021/acs.jpca.1c02860
Guidez, Emilie B., Gordon, Mark S., Ruedenberg, Klaus (2020) Why is Si2H2 Not Linear? An Intrinsic Quasi-Atomic Bonding Analysis. Journal of the American Chemical Society, 142 (32) 13729-13742 doi:10.1021/jacs.0c03082
 
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