Showing results (221-230 of 442) with videos related to

Sort By:
Pageof 45
Journal of Chemical Theory and Computation|September 15, 2025
Understanding Electronic Excitations Between Single Determinants with Occupied-Virtual Orbitals for Chemical ValenceHengyuan Shen, Nicola Bogo, Christopher J Stein, et al.
Angewandte Chemie (International Ed. in English)|June 27, 2019
Chemoenzymatic Platform for Synthesis of Chiral Organofluorines Based on Type II AldolasesJason Fang, Diptarka Hait, Martin Head-Gordon, et al.
Proceedings of the National Academy of Sciences of the United States of America|April 23, 2005
Auxiliary basis expansions for large-scale electronic structure calculationsYousung Jung, Alex Sodt, Peter M W Gill, et al.
The Journal of Chemical Physics|November 20, 2004
Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure methodYousung Jung, Rohini C Lochan, Anthony D Dutoi, et al.
The Journal of Physical Chemistry. A|February 21, 2020
Cation, Anion, and Radical Isomers of C4H4N: Computational Characterization and Implications for Astrophysical and Planetary EnvironmentsJosie Hendrix, Partha P Bera, Timothy J Lee, et al.
The Journal of Chemical Physics|February 5, 2009
Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examplesDavid Casanova, Lyudmila V Slipchenko, Anna I Krylov, et al.
Physical Chemistry Chemical Physics : PCCP|April 7, 2020
Generalized single excitation configuration interaction: an investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited statesKatherine J Oosterbaan, Alec F White, Diptarka Hait, et al.
Journal of Chemical Theory and Computation|December 22, 2020
Modeling Molecules under Pressure with Gaussian PotentialsMaximilian Scheurer, Andreas Dreuw, Evgeny Epifanovsky, et al.
Physical Chemistry Chemical Physics : PCCP|December 5, 2014
Hydrocarbon growth via ion-molecule reactions: computational studies of the isomers of C₄H2₂⁺, C₆H₂⁺ and C₆H₄⁺ and their formation paths from acetylene and its fragmentsPartha P Bera, Roberto Peverati, Martin Head-Gordon, et al.
Journal of Chemical Theory and Computation|March 20, 2026
An Algorithm for Atom-Centered Lossy Compression of the Atomic Orbital Basis in Density Functional Theory CalculationsAnthony O Lara, Justin J Talbot, Zhe Wang, et al.
Pageof 45