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The Journal of Physical Chemistry. A|August 22, 2008
Highly accurate first-principles benchmark data sets for the parametrization and validation of density functional and other approximate methods. Derivation of a robust, generally applicable, double-hybrid functional for thermochemistry and thermochemical kineticsAmir Karton, Alex Tarnopolsky, Jean-François Lamère, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|February 14, 2020
The Atomic Partial Charges Arboretum: Trying to See the Forest for the TreesMinsik Cho, Nitai Sylvetsky, Sarah Eshafi, et al.Journal of the American Chemical Society|December 2, 2021
Soluble Complexes of Cobalt Oxide Fragments Bring the Unique CO2 Photoreduction Activity of a Bulk Material into the Flexible Domain of Molecular ScienceGuanyun Zhang, Mark Baranov, Fei Wang, et al.Journal of the American Chemical Society|November 13, 2004
The mechanism of aluminum-catalyzed Meerwein-Schmidt-Ponndorf-Verley reduction of carbonyls to alcoholsRevital Cohen, Christopher R Graves, SonBinh T Nguyen, et al.The Journal of Physical Chemistry. A|December 8, 2005
Structures and thermochemistry of calcium-containing moleculesNaomi L Haworth, Michael B Sullivan, Angela K Wilson, et al.Journal of the American Chemical Society|September 13, 2018
A Thiourea Tether in the Second Coordination Sphere as a Binding Site for COEynat Haviv, Dima Azaiza-Dabbah, Raanan Carmieli, et al.The Journal of Chemical Physics|July 23, 2004
W3 theory: robust computational thermochemistry in the kJ/mol accuracy rangeA Daniel Boese, Mikhal Oren, Onur Atasoylu, et al.The Journal of Physical Chemistry. A|January 13, 2006
Benchmark study of DFT functionals for late-transition-metal reactionsMiriam M Quintal, Amir Karton, Mark A Iron, et al.The Journal of Organic Chemistry|September 15, 2023
ThioxobimanesPartha Jyoti Das, Ankana Roy, Ashim Nandi, et al.Journal of Chemical Theory and Computation|December 4, 2015
Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 TheoryEricka C Barnes, George A Petersson, John A Montgomery, et al.Pageof 18