| 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 | 390 | 2020 |
| 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 | 263 | 2012 |
| 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 | 210 | 2008 |
| Revised relativistic basis sets for the 5d elements Hf–Hg KG Dyall, ASP Gomes Theoretical Chemistry Accounts 125, 97-100, 2010 | 191 | 2010 |
| 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, 369-381, 2010 | 159 | 2010 |
| 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 | 121 | 2012 |
| 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 | 106 | 2011 |
| 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 | 104 | 2018 |
| 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 | 101 | 2011 |
| 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 | 80 | 2006 |
| 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 | 78 | 2009 |
| 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 | 74 | 2011 |
| 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 | 70 | 2013 |
| 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 | 59 | 2015 |
| 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 | 57 | 2013 |
| Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac–Coulomb (− Gaunt) Hamiltonian L Halbert, ML Vidal, A Shee, S Coriani, A Severo Pereira Gomes Journal of Chemical Theory and Computation 17 (6), 3583-3598, 2021 | 56 | 2021 |
| A Topological Data Analysis perspective on noncovalent interactions in relativistic calculations M Olejniczak, A Severo Pereira Gomes, J Tierny International Journal of Quantum Chemistry 120 (8), e26133, 2020 | 54 | 2020 |
| Implementation of relativistic coupled cluster theory for massively parallel GPU-accelerated computing architectures JV Pototschnig, A Papadopoulos, DI Lyakh, M Repisky, L Halbert, ... Journal of chemical theory and computation 17 (9), 5509-5529, 2021 | 47 | 2021 |
| 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 | 46 | 2010 |
| Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes P Tecmer, ASP Gomes, S Knecht, L Visscher The Journal of Chemical Physics 141 (4), 041107, 2014 | 44 | 2014 |
Valérie ValletCNRS, Universite de Lille, Laboratoire de Physique des Lasers, Atomes et MoléculesVerified email at univ-lille.fr
