Articles with public access mandates - Carmen SousaLearn more
Not available anywhere: 8
Ultrafast Deactivation Mechanism of the Excited Singlet in the Light‐Induced Spin Crossover of [Fe(2,2′‐bipyridine)3]2+
C Sousa, C de Graaf, A Rudavskyi, R Broer, J Tatchen, M Etinski, ...
Chemistry–A European Journal 19 (51), 17541-17551, 2013
Mandates: European Commission, Government of Spain
Theoretical approaches to excited-state-related phenomena in oxide surfaces
C Sousa, S Tosoni, F Illas
Chemical reviews 113 (6), 4456-4495, 2013
Mandates: Government of Spain
On the role of the metal‐to‐ligand charge transfer states in the light‐induced spin crossover in FeII (bpy)3
CD Graaf, C Sousa
International Journal of Quantum Chemistry 111 (13), 3385-3393, 2011
Mandates: Government of Spain
Theoretical evidence for the direct 3 MLCT-HS deactivation in the light-induced spin crossover of Fe (ii)–polypyridyl complexes
C Sousa, M Llunell, A Domingo, C de Graaf
Physical Chemistry Chemical Physics 20 (4), 2351-2355, 2018
Mandates: European Commission, Government of Spain
Deactivation of Excited States in Transition‐Metal Complexes: Insight from Computational Chemistry
C Sousa, M Alías, A Domingo, C de Graaf
Chemistry–A European Journal 25 (5), 1152-1164, 2019
Mandates: European Commission, Government of Spain
Effect of Second‐Order Spin–Orbit Coupling on the Interaction between Spin States in Spin‐Crossover Systems
C Sousa, A Domingo, C de Graaf
Chemistry–A European Journal 24 (20), 5146-5152, 2018
Mandates: European Commission, Government of Spain
The effect of thermal motion on the electron localization in metal-to-ligand charge transfer excitations in [Fe (bpy) 3] 2+
A Domingo, C Sousa, C de Graaf
Dalton Transactions 43 (47), 17838-17846, 2014
Mandates: Government of Spain
XPS binding energy shifts as a function of bond distances: a case study of CO
PS Bagus, C Sousa, F Illas
Journal of Physics: Condensed Matter 34 (15), 154004, 2022
Mandates: US Department of Energy, Government of Spain
Available somewhere: 17
Computational approach to the study of thermal spin crossover phenomena
A Rudavskyi, C Sousa, C de Graaf, RWA Havenith, R Broer
The Journal of chemical physics 140 (18), 2014
Mandates: European Commission, Government of Spain
On the prediction of core level binding energies in molecules, surfaces and solids
F Viñes, C Sousa, F Illas
Physical Chemistry Chemical Physics 20 (13), 8403-8410, 2018
Mandates: European Commission, Government of Spain
Correcting flaws in the assignment of nitrogen chemical environments in N-doped graphene
M Figueras, IJ Villar-Garcia, F Vines, C Sousa, VA de la Peña O’Shea, ...
The Journal of Physical Chemistry C 123 (17), 11319-11327, 2019
Mandates: Government of Spain
Theoretical Study of the Light-Induced Spin Crossover Mechanism in [Fe(mtz)6]2+ and [Fe(phen)3]2+
C Sousa, C de Graaf, A Rudavskyi, R Broer
The Journal of Physical Chemistry A 121 (51), 9720-9727, 2017
Mandates: European Commission, Government of Spain
Explanation of the site-specific spin crossover in Fe (mtz) 6 (BF 4) 2
A Rudavskyi, RWA Havenith, R Broer, C de Graaf, C Sousa
Dalton Transactions 42 (41), 14702-14709, 2013
Mandates: Government of Spain
Bandgap engineering of MXene compounds for water splitting
D Ontiveros, F Viñes, C Sousa
Journal of Materials Chemistry A 11 (25), 13754-13764, 2023
Mandates: European Commission, Government of Spain
Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative case
N Pueyo Bellafont, PS Bagus, C Sousa, F Illas
The Journal of Chemical Physics 147 (2), 2017
Mandates: US Department of Energy, Government of Spain
The role of vibrational anharmonicity in the computational study of thermal spin crossover
J Wu, C Sousa, C de Graaf
Magnetochemistry 5 (3), 49, 2019
Mandates: Government of Spain
GronOR: Scalable and accelerated nonorthogonal configuration interaction for molecular fragment wave functions
TP Straatsma, R Broer, A Sánchez-Mansilla, C Sousa, C De Graaf
Journal of Chemical Theory and Computation 18 (6), 3549-3565, 2022
Mandates: US Department of Energy, Netherlands Organisation for Scientific Research …
On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments
A Sanchez-Mansilla, C Sousa, RK Kathir, R Broer, TP Straatsma, ...
Physical Chemistry Chemical Physics 24 (19), 11931-11944, 2022
Mandates: US Department of Energy, Netherlands Organisation for Scientific Research …
Toward a Rigorous Theoretical Description of Photocatalysis Using Realistic Models
Á Morales-García, F Viñes, C Sousa, F Illas
The Journal of Physical Chemistry Letters 14 (15), 3712-3720, 2023
Mandates: European Commission, Government of Spain
Differential many-body effects for initial and core ionic states: impact on XPS spectra
PS Bagus, C Sousa, F Illas
Theoretical Chemistry Accounts 138, 1-9, 2019
Mandates: US Department of Energy, Government of Spain
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