Articoli con mandati relativi all'accesso pubblico - Evert Jan BaerendsUlteriori informazioni
Non disponibile pubblicamente: 1
Real-space representation of electron correlation in π-conjugated systems
J Wang, EJ Baerends
The Journal of Chemical Physics 142 (20), 2015
Mandati: National Natural Science Foundation of China
Disponibili pubblicamente: 10
Predicting catalysis: understanding ammonia synthesis from first-principles calculations
A Hellman, EJ Baerends, M Biczysko, T Bligaard, CH Christensen, ...
The Journal of Physical Chemistry B 110 (36), 17719-17735, 2006
Mandati: German Research Foundation
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
AM Teale, T Helgaker, A Savin, C Adamo, B Aradi, AV Arbuznikov, ...
Physical chemistry chemical physics 24 (47), 28700-28781, 2022
Mandati: US National Science Foundation, US Department of Energy, US National …
Assessment of a simple correction for the long-range charge-transfer problem in time-dependent density-functional theory
J Neugebauer, O Gritsenko, EJ Baerends
The Journal of chemical physics 124 (21), 2006
Mandati: German Research Foundation
Electronic spectrum of UO22+ and [UO2Cl4] 2− calculated with time-dependent density functional theory
K Pierloot, E van Besien, E van Lenthe, EJ Baerends
The Journal of chemical physics 126 (19), 2007
Mandati: Research Foundation (Flanders)
Exploring the ability of frozen-density embedding to model induced circular dichroism
J Neugebauer, EJ Baerends
The Journal of Physical Chemistry A 110 (28), 8786-8796, 2006
Mandati: German Research Foundation
A frontier orbital study with ab initio molecular dynamics of the effects of solvation on chemical reactivity: solvent-induced orbital control in FeO-activated hydroxylation …
L Bernasconi, EJ Baerends
Journal of the American Chemical Society 135 (24), 8857-8867, 2013
Mandati: UK Engineering and Physical Sciences Research Council, UK Science and …
Catalytic oxidation of water with high-spin iron (IV)–oxo species: Role of the water solvent
L Bernasconi, A Kazaryan, P Belanzoni, EJ Baerends
ACS Catalysis 7 (6), 4018-4025, 2017
Mandati: UK Engineering and Physical Sciences Research Council, UK Science and …
Asymptotic behaviour of the electron density and the Kohn–Sham potential in case of a Kohn–Sham HOMO nodal plane
P Gori-Giorgi, T Gál, EJ Baerends
Molecular Physics 114 (7-8), 1086-1097, 2016
Mandati: National Natural Science Foundation of China, Netherlands Organisation for …
Asymptotic nodal planes in the electron density and the potential in the effective equation for the square root of the density
P Gori-Giorgi, EJ Baerends
The European Physical Journal B 91, 1-10, 2018
Mandati: European Commission
Secondary Kinetic Peak in the Kohn–Sham Potential and Its Connection to the Response Step
S Giarrusso, R Neugarten, EJ Baerends, KJH Giesbertz
Journal of chemical theory and computation 18 (8), 4762-4773, 2022
Mandati: US Department of Energy, Netherlands Organisation for Scientific Research
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