Showing results (371-380 of 7,387) with videos related to
Sort By:
Pageof 739
Journal of Chemical Theory and Computation|June 6, 2024
Stochastic Resolution of Identity to CC2 for Large Systems: Excited State PropertiesChongxiao Zhao, Qi Ou, Joonho Lee, et al.The Journal of Physical Chemistry Letters|December 13, 2016
Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related FunctionalsNarbe Mardirossian, Luis Ruiz Pestana, James C Womack, et al.Inorganic Chemistry|May 28, 2020
Computational Study of an Iron(II) Polypyridine Electrocatalyst for CO2 Reduction: Key Roles for Intramolecular Interactions in CO2 Binding and Proton TransferMatthias Loipersberger, David Z Zee, Julien A Panetier, et al.The Journal of Physical Chemistry. A|July 13, 2006
Nitrogen activation via three-coordinate molybdenum complexes: comparison of density functional theory performance with wave function based methodsDavid C Graham, Gregory J O Beran, Martin Head-Gordon, et al.Journal of Chemical Theory and Computation|March 12, 2020
Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI MethodNorm M Tubman, C Daniel Freeman, Daniel S Levine, et al.Journal of Chemical Theory and Computation|July 7, 2025
Regularized Second-Order Møller-Plesset Theory: Linear Scaling Implementation and Assessment on Large-Molecule ProblemsZhenling Wang, Tianyi Shi, Weiliang Luo, et al.The Journal of Chemical Physics|October 27, 2016
TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force fieldJacek Dziedzic, Yuezhi Mao, Yihan Shao, et al.Journal of the American Chemical Society|October 18, 2012
Ab initio simulations reveal that reaction dynamics strongly affect product selectivity for the cracking of alkanes over H-MFIPaul M Zimmerman, Diana C Tranca, Joseph Gomes, et al.Journal of Chemical Theory and Computation|August 14, 2019
Development of an Advanced Force Field for Water Using Variational Energy Decomposition AnalysisAkshaya K Das, Lars Urban, Itai Leven, et al.Nature Communications|August 12, 2025
Addendum: Unified framework for open quantum dynamics with memoryRuojing Peng, Felix Ivander, Lachlan P Lindoy, et al.Pageof 739