Takip et
Andre Severo Pereira Gomes
Andre Severo Pereira Gomes
CNRS, Universite de Lille, Laboratoire de Physique des Lasers, Atomes et Molécules (UMR8523)
univ-lille.fr üzerinde doğrulanmış e-posta adresine sahip - Ana Sayfa
Başlık
Alıntı yapanlar
Alıntı yapanlar
Yıl
Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems
ASP Gomes, CR Jacob
Annual Reports Section "C"(Physical Chemistry) 108, 222-277, 2012
1962012
Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory
ASP Gomes, CR Jacob, L Visscher
Physical Chemistry Chemical Physics 10 (35), 5353-5362, 2008
1602008
Revised relativistic basis sets for the 5 d elements Hf–Hg
KG Dyall, ASP Gomes
Theoretical Chemistry Accounts 125 (1), 97-100, 2010
1392010
The DIRAC code for relativistic molecular calculations
T Saue, R Bast, ASP Gomes, HJA Jensen, L Visscher, IA Aucar, ...
The Journal of Chemical Physics 152 (20), 204104, 2020
1042020
Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La–Lu
ASP Gomes, KG Dyall, L Visscher
Theoretical Chemistry Accounts 127 (4), 369-381, 2010
962010
Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding
S Höfener, ASP Gomes, L Visscher
The Journal of Chemical Physics 136 (4), 44104, 2012
952012
Electronic spectroscopy of UO22+, NUO+ and NUN: an evaluation of time-dependent density functional theory for actinides
P Tecmer, ASP Gomes, U Ekström, L Visscher
Physical Chemistry Chemical Physics 13 (13), 6249-6259, 2011
712011
PyADF—A scripting framework for multiscale quantum chemistry
CR Jacob, SM Beyhan, RE Bulo, ASP Gomes, AW Götz, K Kiewisch, ...
Journal of computational chemistry 32 (10), 2328-2338, 2011
702011
On the performance of the intermediate Hamiltonian Fock-space coupled-cluster method on linear triatomic molecules: The electronic spectra of NpO2+, NpO22+, and PuO22+
I Infante, ASP Gomes, L Visscher
The Journal of chemical physics 125 (7), 074301, 2006
702006
Benchmarking Electronic Structure Calculations on the Bare UO22+ Ion: How Different are Single and Multireference Electron Correlation Methods?†
F Réal, ASP Gomes, L Visscher, V Vallet, E Eliav
The Journal of Physical Chemistry A 113 (45), 12504-12511, 2009
622009
Analysis of parity violation in chiral molecules
R Bast, A Koers, ASP Gomes, M Iliaš, L Visscher, P Schwerdtfeger, ...
Physical Chemistry Chemical Physics 13 (3), 864-876, 2011
532011
Solvatochromic shifts from coupled-cluster theory embedded in density functional theory
S Höfener, ASP Gomes, L Visscher
Journal of Chemical Physics 139 (10), 104106, 2013
522013
Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac-Coulomb (-Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically …
A Shee, T Saue, L Visscher, ASP Gomes
The Journal of Chemical Physics 149, 174113, 2018
472018
Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case
ASP Gomes, CR Jacob, F Réal, L Visscher, V Vallet
Phys. Chem. Chem. Phys. 15 (36), 15153, 2013
422013
Theoretical study on ThF+, a prospective system in search of time-reversal violation
M Denis, MS Nørby, HJA Jensen, ASP Gomes, MK Nayak, S Knecht, ...
New Journal of Physics 17, 043005, 2015
362015
The electronic structure of the triiodide ion from relativistic correlated calculations: A comparison of different methodologies
ASP Gomes, L Visscher, H Bolvin, T Saue, S Knecht, T Fleig, E Eliav
The Journal of chemical physics 133 (6), 064305, 2010
282010
The electronic spectrum of CUONg4 (Ng = Ne, Ar, Kr, Xe): New insights in the interaction of the CUO molecule with noble gas matrices
P Tecmer, H van Lingen, ASP Gomes, L Visscher
The Journal of Chemical Physics 137 (8), 084308, 2012
272012
Structural, dynamical, and transport properties of the hydrated halides: How do At− bulk properties compare with those of the other halides, from F− to I−?
F Réal, ASP Gomes, YOG Martínez, T Ayed, N Galland, M Masella, ...
The Journal of Chemical Physics 144 (12), 124513, 2016
262016
On the multi-reference nature of plutonium oxides: PuO 2 2+, PuO 2, PuO 3 and PuO 2 (OH) 2
K Boguslawski, F Réal, P Tecmer, C Duperrouzel, ASP Gomes, Ö Legeza, ...
Physical Chemistry Chemical Physics 19 (6), 4317-4329, 2017
242017
Effective bond orders from two-step spin–orbit coupling approaches: The I2, At2, IO+, and AtO+ case studies
R Maurice, F Réal, ASP Gomes, G Montavon, V Vallet, N Galland
The Journal of Chemical Physics 142 (9), 094305, 2015
242015
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