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Inorganic Chemistry|October 8, 2020
Facing the Challenges of Borderline Oxidation State Assignments Using State-of-the-Art Computational MethodsMartí Gimferrer, Jeroen Van der Mynsbrugge, Alexis T Bell, et al.Journal of Chemical Theory and Computation|September 2, 2024
Local Second Order Mo̷ller-Plesset Theory with a Single Threshold Using Orthogonal Virtual Orbitals: A Distributed Memory ImplementationTianyi Shi, Zhenling Wang, Abdulrahman Aldossary, et al.The Journal of Physical Chemistry. A|June 6, 2020
Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion SystemsLuke W Bertels, Lucas B Newcomb, Mohammad Alaghemandi, et al.Physical Chemistry Chemical Physics : PCCP|December 14, 2019
Electronic structure calculations permit identification of the driving forces behind frequency shifts in transition metal monocarbonylsElliot Rossomme, Christianna N Lininger, Alexis T Bell, et al.Journal of Chemical Theory and Computation|October 25, 2023
Local Second-Order Møller-Plesset Theory with a Single Threshold Using Orthogonal Virtual Orbitals: Theory, Implementation, and AssessmentZhenling Wang, Abdulrahman Aldossary, Tianyi Shi, et al.The Journal of Chemical Physics|August 1, 2016
A deterministic alternative to the full configuration interaction quantum Monte Carlo methodNorm M Tubman, Joonho Lee, Tyler Y Takeshita, et al.The Journal of Physical Chemistry. A|February 4, 2016
A Combined Experimental and Theoretical Study on the Formation of the 2-Methyl-1-silacycloprop-2-enylidene Molecule via the Crossed Beam Reactions of the Silylidyne Radical (SiH; X(2)Π) with Methylacetylene (CH3CCH; X(1)A1) and D4-Methylacetylene (CD3CCD; X(1)A1)Tao Yang, Beni B Dangi, Ralf I Kaiser, et al.Chemical Science|August 30, 2018
A computational study of CH4 storage in porous framework materials with metalated linkers: connecting the atomistic character of CH4 binding sites to usable capacityEhud Tsivion, Jarad A Mason, Miguel I Gonzalez, et al.Journal of Chemical Theory and Computation|April 22, 2017
Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition AnalysisYuezhi Mao, Yihan Shao, Jacek Dziedzic, et al.Proceedings of the National Academy of Sciences of the United States of America|July 3, 2019
Gas phase formation of c-SiC3 molecules in the circumstellar envelope of carbon starsTao Yang, Luke Bertels, Beni B Dangi, et al.Pageof 44