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Journal of the American Chemical Society|January 5, 2021
Mechanistic Insights into Co and Fe Quaterpyridine-Based CO2 Reduction Catalysts: Metal-Ligand Orbital Interaction as the Key Driving Force for Distinct PathwaysMatthias Loipersberger, Delmar G A Cabral, Daniel B K Chu, et al.Journal of Chemical Theory and Computation|December 3, 2015
A Fast Implementation of Perfect Pairing and Imperfect Pairing Using the Resolution of the Identity ApproximationAlex Sodt, Greg J O Beran, Yousung Jung, et al.The Journal of Physical Chemistry. A|March 17, 2011
Simulated photoelectron spectra of the cyanide-water anion via quasiclassical molecular dynamicsDaniel S Lambrecht, Gary N I Clark, Teresa Head-Gordon, et al.The Journal of Chemical Physics|November 7, 2012
Restricted active space spin-flip configuration interaction: theory and examples for multiple spin flips with odd numbers of electronsPaul M Zimmerman, Franziska Bell, Matthew Goldey, et al.Journal of the American Chemical Society|December 28, 2018
Mechanism and Kinetics of Propane Dehydrogenation and Cracking over Ga/H-MFI Prepared via Vapor-Phase Exchange of H-MFI with GaCl3Neelay M Phadke, Erum Mansoor, Matthieu Bondil, et al.Physical Chemistry Chemical Physics : PCCP|June 12, 2025
Revisiting a large and diverse data set for barrier heights and reaction energies: best practices in density functional theory calculations for chemical kineticsXiao Liu, Kevin A Spiekermann, Angiras Menon, et al.The Journal of Chemical Physics|September 1, 2006
Dual-basis second-order Moller-Plesset perturbation theory: A reduced-cost reference for correlation calculationsRyan P Steele, Robert A DiStasio, Yihan Shao, et al.Journal of Chemical Theory and Computation|November 21, 2015
The Performance of Density Functionals for Sulfate-Water ClustersNarbe Mardirossian, Daniel S Lambrecht, Laura McCaslin, et al.The Journal of Physical Chemistry Letters|October 10, 2022
Electron-Affinity Time-Dependent Density Functional Theory: Formalism and Applications to Core-Excited StatesKevin Carter-Fenk, Leonardo A Cunha, Juan E Arias-Martinez, et al.The Journal of Chemical Physics|November 2, 2023
Fantastical excited state optimized structures and where to find themJustin J Talbot, Juan E Arias-Martinez, Stephen J Cotton, et al.Pageof 739