Dalton Project: A Python platform for molecular-and electronic-structure simulations of complex systems JMH Olsen, S Reine, O Vahtras, E Kjellgren, P Reinholdt, ...
The Journal of chemical physics 152 (21), 2020
59 2020 The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry G Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ...
Journal of Chemical Theory and Computation 19 (20), 6933-6991, 2023
56 2023 Molecular inner-shell photoabsorption/photoionization cross sections at core-valence-separated coupled cluster level: Theory and examples BNC Tenorio, T Moitra, MAC Nascimento, AB Rocha, S Coriani
The Journal of Chemical Physics 150 (22), 2019
41 2019 Coupled cluster study of photoionization and photodetachment cross sections BNC Tenorio, MAC Nascimento, S Coriani, AB Rocha
Journal of Chemical Theory and Computation 12 (9), 4440-4459, 2016
26 2016 Atomic versus molecular Auger decay in CH2Cl2 and CD2Cl2 molecules ACF Santos, DN Vasconcelos, MA MacDonald, MM Sant’Anna, ...
The Journal of chemical physics 149 (5), 2018
17 2018 Coupled cluster and time-dependent density functional theory description of inner shell photoabsorption cross sections of molecules BNC Tenorio, RR Oliveira, MAC Nascimento, AB Rocha
Journal of Chemical Theory and Computation 14 (10), 5324-5338, 2018
15 2018 Photoionization observables from multi-reference dyson orbitals coupled to B-spline DFT and TD-DFT continuum BNC Tenorio, A Ponzi, S Coriani, P Decleva
Molecules 27 (4), 1203, 2022
14 2022 Time-dependent density functional theory description of total photoabsorption cross sections BNC Tenorio, MAC Nascimento, AB Rocha
The Journal of Chemical Physics 148 (7), 2018
14 2018 Fragmentation of Valence and Carbon Core Excited and Ionized CH2 FCF3 Molecule V Morcelle, A Medina, LC Ribeiro, I Prazeres, RRT Marinho, MS Arruda, ...
The Journal of Physical Chemistry A 122 (51), 9755-9760, 2018
13 2018 Multi-Reference Approach to Normal and Resonant Auger Spectra Based on the One-Center Approximation BNC Tenorio, TA Voß, SI Bokarev, P Decleva, S Coriani
Journal of Chemical Theory and Computation 18 (7), 4387-4407, 2022
12 2022 Lanczos-based equation-of-motion coupled-cluster singles-and-doubles approach to the total photoionization cross section of valence excited states BN Cabral Tenorio, MA Chaer Nascimento, AB Rocha, S Coriani
The Journal of Chemical Physics 151 (18), 2019
12 2019 Transitions energies, optical oscillator strengths and partial potential energy surfaces of inner-shell states of water clusters BNC Tenório, CEV de Moura, RR Oliveira, AB Rocha
Chemical Physics 508, 26-33, 2018
11 2018 Multi-reference approach to the computation of double core-hole spectra BNC Tenorio, P Decleva, S Coriani
The Journal of Chemical Physics 155 (13), 131101, 2021
10 2021 Ab initio study of diffusion of hydrogen, silver and lithium in PbS and Ag2S RR Oliveira, BNC Tenorio, AB Rocha
Computational Materials Science 166, 75-81, 2019
10 2019 Theoretical study of the absolute inner-shell photoionization cross sections of the formic acid and some of its hydrogen-bonded clusters BNC Tenorio, MAC Nascimento, AB Rocha
The Journal of Chemical Physics 150 (15), 2019
8 2019 Disentangling the resonant Auger spectra of ozone: overlapping core-hole states and core-excited state dynamics BNC Tenorio, KB Møller, P Decleva, S Coriani
Physical Chemistry Chemical Physics 24 (46), 28150-28163, 2022
7 2022 Molecular Photoionization and Photodetachment Cross Sections Based on L BNC Tenorio, S Coriani, AB Rocha, MAC Nascimento
Advances in Methods and Applications of Quantum Systems in Chemistry …, 2021
6 2021 Core spectroscopy of oxazole AK Schnack-Petersen, BNC Tenorio, S Coriani, P Decleva, J Troß, ...
The Journal of Chemical Physics 157 (21), 2022
5 2022 Inner-shell photoabsorption and photoionisation cross-sections of valence excited states from asymmetric-Lanczos equation-of-motion coupled cluster singles and doubles theory T Moitra, S Coriani, BN Cabral Tenorio
Molecular Physics 119 (21-22), e1980235, 2021
5 2021 Experimental and theoretical results of resonant and normal Auger decay in dichloromethane ACF Santos, DN Vasconcelos, MA MacDonald, MM Sant’Anna, ...
The European Physical Journal D 73, 1-6, 2019
5 2019 
Sonia CorianiDepartment of Chemistry, Technical University of DenmarkDirección de correo verificada de kemi.dtu.dk
