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 CH2FCF3 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 Basis Sets: Theory and Selected Examples 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 |