C. Sousa

发表

Differential many-body effects for initial and core ionic states: impact on XPS spectra

F. Illas, P. Bagus, C. Sousa, 2019, Theoretical Chemistry Accounts.

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

F. Illas, F. Viñes, C. Sousa, 2018, Physical chemistry chemical physics : PCCP.

Topological analysis of charge density in ionic solids

F. Illas, J. Poblet, C. Bo, 1993 .

Electric field effects in the chemisorption of CO on bimetallic RhCu surface models

F. Illas, Silvia González, C. Sousa, 2004 .

Theoretical Study of the Interaction of Molecular Hydrogen with PdCu(111) Bimetallic Surfaces

F. Illas, C. Sousa, and Virineya Bertin, 2001 .

ROLE OF SURFACE HETEROGENEITY IN THE CHEMICAL BOND OF MGO : IONIC CHARACTER OF REGULAR AND DEFECT SURFACE SITES

F. Illas, G. Pacchioni, J. A. Mejías, 1996 .

CONSEQUENCES OF CHEMICAL BONDING ON THE ADIABATICITY OF GAS-SURFACE REACTIONS

M. Fernández-García, F. Illas, J. Casanovas, 1996 .

On modelling the interaction of CO on the MgO(100) surface

M. Fernández-García, F. Illas, J. Sanz, 1995 .

Valence bond reading of ab initio molecular orbital cluster model wavefunctions: the nature of chemical bond in corundum

F. Illas, J. Ricart, A. Clotet, 1994 .

Electrostatic and chemical bonding contributions to the cation core level binding energy shifts in MgO, CaO, SrO, BaO. A cluster model study

G. Pacchioni, F. Parmigiani, P. Bagus, 1993 .

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

F. Sanz, F. Illas, A. Migani, 2005, Physical chemistry chemical physics : PCCP.

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

F. Illas, C. Hartnig, C. Sousa, 2004, The Journal of chemical physics.

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

C. de Graaf, C. Sousa, Belén Ordejón, 2008, Journal of the American Chemical Society.

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

C. de Graaf, C. Sousa, Alex Domingo, 2018, Chemistry.

The fate of optical excitations in small polyhedral ZnS clusters: a theoretical study of the excitation and localization of electrons in Zn4S4 and Zn6S6.

F. Illas, M. Zwijnenburg, S. Bromley, 2011, The Journal of chemical physics.

Hopping Matrix Elements From First- Principles Studies of Overlapping Fragments: Double Exchange Parameters in Manganites

R. Broer, A. Stoyanova, C. Sousa, 2006 .

Ab initio study of the charge order and Zener polaron formation in half-doped manganites

R. Broer, C. Sousa, C. Graaf, 2004 .

Theoretical characterization of the low-lying excited states of the CuCl molecule

R. Broer, W. Nieuwpoort, C. Sousa, 1997 .

Approaching multiplet splitting in X-ray photoelectron spectra by density functional theory methods: NO and O2 molecules as examples

F. Illas, P. Bagus, C. Sousa, 2019, Chemical Physics Letters.

Coherent tunneling inCu2+- andAg2+-doped MgO andCaO:Cu2+explored throughab initiocalculations

J. A. Aramburu, M. T. Barriuso, P. García-Fernández, 2005 .

Optical spectroscopy of (C2H5NH3)2CdCl4:Cu2+ under pressure: Study of Cu2+ local structure from theoretical calculations

J. A. Aramburu, M. T. Barriuso, F. Rodríguez, 2002 .

The Role of Vibrational Anharmonicity in the Computational Study of Thermal Spin Crossover

C. de Graaf, Jianfang Wu, C. Sousa, 2019, Magnetochemistry.

XPS binding energy shifts as a function of bond distances: a case study of CO

F. Illas, P. Bagus, C. Sousa, 2022, Journal of physics. Condensed matter : an Institute of Physics journal.

Ionization and excitation energies in CuCl and NiO within different embedding schemes

R. Broer, C. Sousa, C. Graaf, 1998 .

Chemical shifts of the core-level binding energies for the alkaline-earth oxides

G. Pacchioni, F. Parmigiani, P. Bagus, 1992 .

Ab initio study of the optical transitions of F centers at low-coordinated sites of the MgO surface

G. Pacchioni, C. Sousa, F. Illas, 1999 .

Reliability of atomic natural orbital basis sets in calculations involving pseudopotentials

J. Rubio, C. Sousa, F. Illas, 1992 .

Multiconfigurational Perturbation Theory: An Efficient Tool to Predict Magnetic Coupling Parameters in Biradicals, Molecular Complexes, and Ionic Insulators

Coen de Graaf, Francesc Illas, Carmen Sousa, 2001 .

Is it possible to use Charge Transfer Bands to Measure Impurity-Ligand Distances? Experimental and Theoretical Results on Cu 2+ Doped (C 2 H 5 NH 3 ) 2 CdCl 4

J. A. Aramburu, M. T. Barriuso, C. de Graaf, 2002 .

Assessing the Zero-Field Splitting in Magnetic Molecules by Wave Function- Based Methods

C. Sousa, C. Graaf, 2006 .

ELEMENTARY STEPS OF CATALYTIC PROCESSES ON METALLIC AND BIMETALLIC SURFACES

Francesc Illas, Carmen Sousa, Anna Clotet, 2001 .

Theoretical evidence for the existence of excitons in MgO

F. Illas, P. Bagus, J. Ricart, 1995 .

Character of the electronic ground state and of charge‐transfer excited states in ionic solids: An ab initio cluster model approach

F. Illas, J. Casanovas, C. Sousa, 1994 .

Excited states of MgO: A cluster model study

F. Illas, P. Bagus, C. Sousa, 1994 .

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

Jordi Casanovas, Francesc Illas, J. Rubio, 1993, J. Comput. Chem..

Ab initio study of the optical transitions on low-coordinated sites of an intermediate F center: The Fs+(OH)− center on MgO(100) surface

F. Illas, C. Minot, C. Sousa, 2007 .

Theoretical approaches to excited-state-related phenomena in oxide surfaces.

F. Illas, S. Tosoni, C. Sousa, 2013, Chemical reviews.

Optical absorption and luminescence energies of F centers in CaO from ab initio embedded cluster calculations.

J. Carrasco, A. Shluger, F. Illas, 2006, The Journal of chemical physics.

Ab initio theory of magnetic interactions at surfaces

F. Illas, N. López, N. Harrison, 2004 .

Stability and optical properties of silver atoms in KCI

J. A. Aramburu, M. T. Barriuso, M. Moreno, 2001 .

First-principles study of the optical transitions ofFcenters in the bulk and on the (0001) surface ofα−Al2O3

J. Carrasco, F. Illas, N. López, 2005 .

Neutral atoms in ionic lattices: Excited states of KCl:Ag 0

J. A. Aramburu, M. T. Barriuso, F. Illas, 2000 .

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

C. de Graaf, R. Broer, C. Marian, 2013, Chemistry.

Promoter and poisoning effects on NO-catalyzed dissociation on bimetallic RhCu(111) surfaces

F. Illas, Silvia González, C. Sousa, 2006 .

A systematic density functional study of molecular oxygen adsorption and dissociation on the (001) surface of group IV-VI transition metal carbides

Ping Liu, F. Illas, F. Viñes, 2007 .

Density Functional Study of the Adsorption of Atomic Oxygen on the (001) Surface of Early Transition-Metal Carbides

Ping Liu, F. Illas, F. Viñes, 2007 .

A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides.

F. Illas, F. Viñes, J. Rodríguez, 2005, The Journal of chemical physics.

Ground- and excited-state properties of M-center oxygen vacancy aggregates in the bulk and surface of MgO

F. Illas, G. Pacchioni, D. Ricci, 2003 .

Computational approach to the study of thermal spin crossover phenomena.

C. de Graaf, R. Havenith, R. Broer, 2014, The Journal of chemical physics.

Effect of the surface model on the theoretical description of the chemisorption of atomic hydrogen on Cu(001)

M. V. Ganduglia-Pirovano, F. Illas, N. Harrison, 2003 .

Electric field effects on the ionic-neutral curve crossing of alkali halide molecules

F. Illas, C. Sousa, C. Graaf, 2000 .

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

F. Illas, C. Sousa, 2001 .

vation in the light-induced spin crossover of Fe(II)- polypyridyl complexes†

Miquel Llunell, C. Sousa, C. Graaf, 2017 .

Interaction of oxygen with ZrC(001) and VC(001): Photoemission and first-principles studies

F. Illas, F. Viñes, J. Gomes, 2005 .

Theoretical study of the chemisorption of CO on bimetallic RhCu surfaces and nanoparticles

F. Illas, Silvia González, C. Sousa, 2003 .

Correcting Flaws in the Assignment of Nitrogen Chemical Environments in N-Doped Graphene

F. Illas, F. Viñes, I. J. Villar-García, 2019, The Journal of Physical Chemistry C.

Can corundum be described as an ionic oxide

F. Illas, G. Pacchioni, C. Sousa, 1993 .

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

F. Illas, C. Sousa, Marc Figueras, 2019, Physical chemistry chemical physics : PCCP.

Limitations of the equivalent core model for understanding core-level spectroscopies.

F. Illas, P. Bagus, C. Sousa, 2020, Physical chemistry chemical physics : PCCP.

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

F. Illas, Noèlia Pueyo Bellafont, P. Bagus, 2017, The Journal of chemical physics.

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

F. Illas, P. Bagus, C. Sousa, 2016, The Journal of chemical physics.

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

C. de Graaf, C. Sousa, Alex Domingo, 2014, Dalton transactions.

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

C. Sousa, C. Graaf, 2011 .

Toward a Rigorous Theoretical Description of Photocatalysis Using Realistic Models

F. Illas, F. Viñes, Á. Morales‐García, 2023, The journal of physical chemistry letters.

Features and Catalytic Properties of RhCu: A Review

F. Illas, Silvia González, C. Sousa, 2010 .

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

F. Illas, A. Migani, C. Sousa, 2005 .

The Ground and Excited States of Oxides

F. Illas, G. Pacchioni, P. Bagus, 2002 .

Structural and electronic properties of Si (111) and (001) nanowires: A theoretical study

C. Sousa, H. Alves, A.E.A. Furtado, 2012 .

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

C. de Graaf, C. Sousa, Alex Domingo, 2018, Chemistry.

Advances in gaseous time-of-flight detectors

P. Fonte, J. Lange, C. Capela, 2007 .

The effect of local environment on photoluminescence: a time-dependent density functional theory study of silanone groups on the surface of silica nanostructures.

M. Zwijnenburg, A. Sokol, S. Bromley, 2009, The Journal of chemical physics.

Rigorous characterization of oxygen vacancies in ionic oxides

P. Mori-Sánchez, F. Illas, B. Silvi, 2002 .

Optical properties of Cu nanoclusters supported on MgO(100).

F. Illas, G. Pacchioni, C. Sousa, 2004, The Journal of chemical physics.

Optical properties of peroxy radicals in silica: Multiconfigurational perturbation theory calculations

G. Pacchioni, C. Sousa, C. Graaf, 2001 .

Optical excitations of defects in realistic nanoscale silica clusters: comparing the performance of density functional theory using hybrid functionals with correlated wavefunction methods.

M. Zwijnenburg, A. Sokol, S. Bromley, 2008, The Journal of chemical physics.

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

C. de Graaf, Miquel Llunell, C. Sousa, 2018, Physical chemistry chemical physics : PCCP.

Understanding kinetically controlled spin transitions in bistable spin crossover materials

M. Fumanal, C. Sousa, S. Vela, 2023, Journal of Materials Chemistry C.

Ab Initio Wavefunction Approaches to Spin States

C. Sousa, C. Graaf, 2015 .

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

C. de Graaf, R. Broer, C. Sousa, 2017, The journal of physical chemistry. A.

Study of the light-induced spin crossover process of the [Fe(II)(bpy)3]2+ complex.

C. de Graaf, C. Sousa, 2010, Chemistry.

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

C. de Graaf, R. Havenith, R. Broer, 2013, Dalton transactions.

Core exciton energies of bulk MgO, Al 2 O 3 , and SiO 2 from explicitly correlated ab initio cluster model calculations

F. Illas, C. Sousa, C. Graaf, 2000 .

Charge transfer and relativistic effects in the low-lying electronic states of CuCl, CuBr and CuI

R. Broer, W. Nieuwpoort, C. Sousa, 1997 .

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

F. Illas, Noèlia Pueyo Bellafont, P. Bagus, 2017, The Journal of chemical physics.

Theoretical study of the catalytic activity of bimetallic RhCu surfaces and nanoparticles toward H2 dissociation

M. Fernández-García, F. Illas, Silvia González, 2002 .

Excited States in Metal Oxides by Configuration Interaction and Multireference Perturbation Theory

F. Illas, G. Pacchioni, C. Sousa, 2000 .

F. Illas, Silvia González, C. Sousa, 2007, Physical chemistry chemical physics : PCCP.

Bandgap Engineering of MXene Compounds for Water Splitting

F. Viñes, C. Sousa, Diego Ontiveros, 2023, Journal of Materials Chemistry A.