The effect of thermal motion on the electron localization in metal-to-ligand charge transfer excitations in [Fe(bpy)3]2+
Alex Domingo , Carmen Sousa , Coen de Graaf
Dalton Transactions 43 ( 47) 17838 -17846
11
2014
Charge transfer processes: the role of optimized molecular orbitals
Benjamin Meyer , Alex Domingo , Tim Krah , Vincent Robert
Dalton Transactions 43 ( 29) 11209 -11215
6
2014
Multidimensional Network Structures and Versatile Magnetic Properties of Intermolecular Compounds of a Radical–Anion Ligand, [1,2,5]Thiadiazolo[3,4-f][1,10]phenanthroline 1,1-Dioxide
Yoshiaki Shuku , Rie Suizu , Alex Domingo , Carmen J Calzado
Inorganic Chemistry 52 ( 17) 9921 -9930
15
2013
Spin State Energetics in First-Row Transition Metal Complexes: Contribution of (3s3p) Correlation and Its Description by Second-Order Perturbation Theory.
Kristine Pierloot , Quan Manh Phung , Alex Domingo
Journal of Chemical Theory and Computation 13 ( 2) 537 -553
53
2017
Spin State Energetics and Oxyl Character of Mn-Oxo Porphyrins by Multiconfigurational ab Initio Calculations: Implications on Reactivity
Sergio Augusto Venturinelli Jannuzzi , Quan Manh Phung , Alex Domingo , André Luiz Barboza Formiga
Inorganic Chemistry 55 ( 11) 5168 -5179
19
2016
Spin crossover in Fe(II) complexes: An ab initio study of ligand σ‐donation
Alex Domingo , Maria Àngels Carvajal , Coen de Graaf
International Journal of Quantum Chemistry 110 ( 2) 331 -337
29
2010
The Absorption Spectrum of Cytosine Tautomers: Beyond the Static Approach.
Alex Domingo , Antonio Rodríguez-Fortea , Coen de Graaf
Journal of Chemical Theory and Computation 8 ( 1) 235 -244
25
2012
Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field
Alex Domingo , Antonio Rodríguez-Fortea , Marcel Swart , Coen de Graaf
Physical Review B 85 ( 15) 155143-1 -155143-15
32
2012
Electronic reorganization triggered by electron transfer: The intervalence charge transfer of a Fe3+/Fe2+ bimetallic complex
Alex Domingo , Celestino Angeli , Coen de Graaf , Vincent Robert
Journal of Computational Chemistry 36 ( 11) 861 -869
6
2015
Probing the Influence of the Ligands on the Magnetism of Dinuclear Manganese, Iron, and Chromium Complexes Supported by Aroylhydrazone
Alex Domingo , David Specklin , Vitor Rosa , Samir Mameri
European Journal of Inorganic Chemistry 2014 ( 15) 2552 -2560
7
2014
Metal-to-metal charge-transfer transitions: reliable excitation energies from ab initio calculations
Alex Domingo , Maria Àngels Carvajal , Coen de Graaf , Kanthen Sivalingam
Theoretical Chemistry Accounts 131 ( 9) 1264 -1276
20
2012
Switching the Spin-Crossover Phenomenon by Ligand Design on Imidazole–Diazineiron(II) Complexes
Naheed Bibi , Eduardo Guimarães Ratier de Arruda , Alex Domingo , Aline Alves Oliveira
Inorganic Chemistry 57 ( 23) 14603 -14616
7
2018
Impact of short and long-range effects on the magnetic interactions in neutral organic radical-based materials
Alex Domingo , Martin Vérot , Fernando Mota , Coen de Graaf
Physical Chemistry Chemical Physics 15 ( 18) 6982 -6989
16
2013
Theoretical evidence for the direct 3MLCT-HS deactivation in the light-induced spin crossover of Fe(II)–polypyridyl complexes
Carmen Sousa , Miquel Llunell , Alex Domingo , Coen de Graaf
Physical Chemistry Chemical Physics 20 ( 4) 2351 -2355
10
2018
Dinuclear Iron(II) Spin Crossover Compounds: A Theoretical Study
Quan Manh Phung , Alex Domingo , Kristine Pierloot
Chemistry: A European Journal 24 ( 20) 5183 -5190
14
2018
Effect of second-order spin-orbit coupling on the interaction between spin states in spin crossover systems
Carmen Sousa , Alex Domingo , Coen de Graaf
Chemistry: A European Journal 24 ( 20) 5146 -5152
11
2018
Deactivation of Excited States in Transition-Metal Complexes: Insight from Computational Chemistry.
Carmen Sousa , Marc Alías , Alex Domingo , Coen de Graaf
Chemistry: A European Journal 25 ( 5) 1152 -1164
10
2019
Molecular orbitals for properties and spectroscopies
Vincent Robert , Alex Domingo , Pierre Braunstein , Andreas Danopoulos
AIP Conference Proceedings 1702 ( 1)
2015
Deactivation of excited states in transition metal complexes: insight from computational chemistry
Carmen Sousa Romero , Marc Alías , Alex Domingo , Coen de Graaf
Chemistry-A European Journal, 2018, vol. 25, num. 5, p. 1152-1164
2018