Showing results (51-60 of 70) with videos related to
Sort By:
Pageof 7
Journal of Chemical Theory and Computation|December 23, 2024
Classical Reaction Barriers in DFT: An Adiabatic-Connection PerspectiveAndrew M Wibowo-Teale, Bang C Huynh, Trygve Helgaker, et al.Journal of Chemical Theory and Computation|November 18, 2015
Fractional Electron Loss in Approximate DFT and Hartree-Fock TheoryMichael J G Peach, Andrew M Teale, Trygve Helgaker, et al.The Journal of Chemical Physics|August 22, 2008
Adiabatic connection forms in density functional theory: H2 and the He isoelectronic seriesMichael J G Peach, Adam M Miller, Andrew M Teale, et al.The Journal of Chemical Physics|November 30, 2019
Photoelectron spectroscopy of para-benzoquinone cluster anionsGolda Mensa-Bonsu, Mark R Wilson, David J Tozer, et al.The Journal of Physical Chemistry. A|June 10, 2010
Shielding constants and chemical shifts in DFT: influence of optimized effective potential and Coulomb-attenuationMichael J G Peach, John A Kattirtzi, Andrew M Teale, et al.The Journal of Chemical Physics|January 17, 2013
Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculationsAndrew M Teale, Ola B Lutnæs, Trygve Helgaker, et al.The Journal of Physical Chemistry. A|October 30, 2007
Structural and electronic properties of polyacetylene and polyyne from hybrid and Coulomb-attenuated density functionalsMichael J G Peach, Erik I Tellgren, Paweł Sałek, et al.The Journal of Chemical Physics|October 17, 2009
Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculationsOla B Lutnaes, Andrew M Teale, Trygve Helgaker, et al.Physical Chemistry Chemical Physics : PCCP|May 29, 2009
TDDFT diagnostic testing and functional assessment for triazene chromophoresMichael J G Peach, C Ruth Le Sueur, Kenneth Ruud, et al.Physical Chemistry Chemical Physics : PCCP|November 25, 2010
Bonding in negative ions: the role of d orbitals in the heavy analogues of pyridine and furan radical anionsBalázs Hajgató, Frank De Proft, Dénes Szieberth, et al.Pageof 7