List of works - Carmen Sousa

Ab initiotheory of magnetic interactions at surfaces

Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative case.

scientific article published in July 2017

Assessing the zero-field splitting in magnetic molecules by wave function-based methods

Chemisorption of atomic chlorine on metal surfaces and the interpretation of the induced work function changes

scholarly article by Annapaola Migani et al published January 2005 in Surface Science

Combining molecular dynamics and ab initio quantum-chemistry to describe electron transfer reactions in electrochemical environments.

scientific article published in July 2004

Computational approach to the study of thermal spin crossover phenomena

scientific article published on 01 May 2014

Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of CO

scientific article published on 01 October 2016

Deactivation of Excited States in Transition-Metal Complexes: Insight from Computational Chemistry

scientific article published on 19 November 2018

Effect of Second-Order Spin-Orbit Coupling on the Interaction between Spin States in Spin-Crossover Systems

scientific article published on 16 November 2017

Effect of electron correlation in the decomposition of core level binding energy shifts into initial and final state contributions

scientific article published on 01 May 2019

Effect of the surface model on the theoretical description of the chemisorption of atomic hydrogen on Cu()

Electric field induced electron transfer at the adsorbate-surface interface. Effect of the type of metal surface

scientific article published on 11 August 2005

Explanation of the site-specific spin crossover in Fe(mtz)6(BF4)2.

scientific article published in October 2013

GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions

scientific article published on 31 May 2022

Hopping matrix elements from first-principles studies of overlapping fragments: Double exchange parameters in manganites

Ionic-covalent transition in titanium oxides

scientific article published on 01 November 1994

Light-induced excited-state spin trapping in tetrazole-based spin crossover systems

scientific article published on 24 September 2008

Madelung fields from optimized point charges for ab initio cluster model calculations on ionic systems

article

Measures of ionicity of alkaline-earth oxides from the analysis of ab initio cluster wave functions

article

On the accurate prediction of the optical absorption energy of F-centers in MgO from explicitly correlated ab initio cluster model calculations

article

On the prediction of core level binding energies in molecules, surfaces and solids.

scientific article

On the role of the metal-to-ligand charge transfer states in the light-induced spin crossover in FeII (bpy)3

Optical properties of Cu nanoclusters supported on MgO(100)

article

Reliability of atomic natural orbital basis sets in calculations involving pseudopotentials

Rigorous characterization of oxygen vacancies in ionic oxides

scientific article published in August 2002

Similarities and differences on the molecular mechanism of CO oxidation on Rh(111) and bimetallic RhCu(111) surfaces

scientific article published on 10 April 2007

Study of the Light-Induced Spin Crossover Process of the [FeII(bpy)3]2+Complex

scientific article published on 12 March 2010

The effect of thermal motion on the electron localization in metal-to-ligand charge transfer excitations in [Fe(bpy)3]2+

scientific article published on 01 December 2014

Theoretical Study of CO and NO Chemisorption on RhCu(111) Surfaces

scientific article published on 01 March 2005

Theoretical Study of the Light-Induced Spin Crossover Mechanism in [Fe(mtz)6]2+ and [Fe(phen)3]2.

scientific article

Theoretical evidence for the direct 3MLCT-HS deactivation in the light-induced spin crossover of Fe(ii)-polypyridyl complexes

scientific article

Topological analysis of charge density in ionic solids

Ultrafast deactivation mechanism of the excited singlet in the light-induced spin crossover of [Fe(2,2'-bipyridine)3]2+.

scientific article published on 7 November 2013

List of works by Carmen Sousa

Ab initiotheory of magnetic interactions at surfaces

Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative case.

Assessing the zero-field splitting in magnetic molecules by wave function-based methods

Chemisorption of atomic chlorine on metal surfaces and the interpretation of the induced work function changes

Combining molecular dynamics and ab initio quantum-chemistry to describe electron transfer reactions in electrochemical environments.

Computational approach to the study of thermal spin crossover phenomena

Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of CO

Deactivation of Excited States in Transition-Metal Complexes: Insight from Computational Chemistry

Effect of Second-Order Spin-Orbit Coupling on the Interaction between Spin States in Spin-Crossover Systems

Effect of electron correlation in the decomposition of core level binding energy shifts into initial and final state contributions

Effect of the surface model on the theoretical description of the chemisorption of atomic hydrogen on Cu()

Electric field induced electron transfer at the adsorbate-surface interface. Effect of the type of metal surface

Explanation of the site-specific spin crossover in Fe(mtz)6(BF4)2.

GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions

Hopping matrix elements from first-principles studies of overlapping fragments: Double exchange parameters in manganites

Ionic-covalent transition in titanium oxides

Light-induced excited-state spin trapping in tetrazole-based spin crossover systems

Madelung fields from optimized point charges for ab initio cluster model calculations on ionic systems

Measures of ionicity of alkaline-earth oxides from the analysis of ab initio cluster wave functions

On the accurate prediction of the optical absorption energy of F-centers in MgO from explicitly correlated ab initio cluster model calculations

On the prediction of core level binding energies in molecules, surfaces and solids.

On the role of the metal-to-ligand charge transfer states in the light-induced spin crossover in FeII (bpy)3

Optical properties of Cu nanoclusters supported on MgO(100)

Reliability of atomic natural orbital basis sets in calculations involving pseudopotentials

Rigorous characterization of oxygen vacancies in ionic oxides

Similarities and differences on the molecular mechanism of CO oxidation on Rh(111) and bimetallic RhCu(111) surfaces

Study of the Light-Induced Spin Crossover Process of the [FeII(bpy)3]2+Complex

The effect of thermal motion on the electron localization in metal-to-ligand charge transfer excitations in [Fe(bpy)3]2+

Theoretical Study of CO and NO Chemisorption on RhCu(111) Surfaces

Theoretical Study of the Light-Induced Spin Crossover Mechanism in [Fe(mtz)6]2+ and [Fe(phen)3]2.

Theoretical evidence for the direct 3MLCT-HS deactivation in the light-induced spin crossover of Fe(ii)-polypyridyl complexes

Topological analysis of charge density in ionic solids

Ultrafast deactivation mechanism of the excited singlet in the light-induced spin crossover of [Fe(2,2'-bipyridine)3]2+.