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Chemical Science|October 13, 2023
Greater transferability and accuracy of norm-conserving pseudopotentials using nonlinear core correctionsWan-Lu Li, Kaixuan Chen, Elliot Rossomme, et al.Physical Chemistry Chemical Physics : PCCP|June 9, 2020
Probing radical-molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitalsYuezhi Mao, Daniel S Levine, Matthias Loipersberger, et al.The Journal of Chemical Physics|January 23, 2025
How to correct Ehrenfest nonadiabatic dynamics in open quantum systems: Ehrenfest plus random force (E + σ) dynamicsJingqi Chen, Joonho Lee, Wenjie DouThe Journal of Physical Chemistry. A|October 11, 2024
Stochastic Resolution of Identity to CC2 for Large Systems: Ground State and Triplet Excitation Energy CalculationsChongxiao Zhao, Joonho Lee, Wenjie DouAngewandte Chemie (International Ed. in English)|March 9, 2022
Revisiting the Bonding Model for Gold(I) Species: The Importance of Pauli Repulsion Revealed in a Gold(I)-Cyclobutadiene ComplexZeng Rong Wong, Tim K Schramm, Matthias Loipersberger, et al.The Journal of Physical Chemistry. A|March 12, 2011
A kinetic energy fitting metric for resolution of the identity second-order Møller-Plesset perturbation theoryDaniel S Lambrecht, Kai Brandhorst, William H Miller, et al.The Journal of Physical Chemistry. A|March 6, 2008
Semiempirical double-hybrid density functional with improved description of long-range correlationTobias Benighaus, Robert A DiStasio, Rohini C Lochan, et al.Journal of the American Chemical Society|February 21, 2024
Mechanistic Insights into the Origins of Selectivity in a Cu-Catalyzed C-H Amidation ReactionAlistair J Sterling, Nicodemo R Ciccia, Yifan Guo, et al.Journal of Computational Chemistry|January 16, 2007
An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: application to alanine tetrapeptide conformational analysisRobert A Distasio, Ryan P Steele, Young Min Rhee, et al.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.Pageof 739