Filtros de búsqueda

Lista de obras de Kamal Sharkas

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

artículo científico publicado en 2017

Calculating NMR Chemical Shifts for Paramagnetic Metal Complexes from First-Principles

artículo científico publicado en 2015

Communication: rationale for a new class of double-hybrid approximations in density-functional theory

scientific article published on 01 September 2011

Double-hybrid density-functional theory applied to molecular crystals ⬇️

Double-hybrid density-functional theory made rigorous

artículo científico publicado en 2011

Double-hybrid density-functional theory with meta-generalized-gradient approximations

artículo científico publicado en 2014

Effects from Spin–Orbit Coupling on Electron–Nucleus Hyperfine Coupling Calculated at the Restricted Active Space Level for Kramers Doublets

artículo científico publicado en 2015

Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings

scientific article published on 01 October 2018

Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe

artículo científico publicado en 2017

Range-separated double-hybrid density-functional theory applied to periodic systems

Self-interaction error overbinds water clusters but cancels in structural energy differences

scientific article published on 11 May 2020

Shrinking Self-Interaction Errors with the Fermi-Löwdin Orbital Self-Interaction Corrected Density Functional Approximation

scientific article published on 20 November 2018

The effect of self-interaction error on electrostatic dipoles calculated using density functional theory

scientific article published on 01 November 2019

Dominio Público Uruguay está sostenido por:

Acerca de Dominio Público Uruguay

Ayuda