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List of works by Francesc Illas Riera

29Si solid state NMR of hydroxyl groups in silica from first principle calculations

A DF-vdW study of the CH4 adsorption on different Ni surfaces

A Molecular mechanism for the chemoselective hydrogenation of substituted nitroaromatics with nanoparticles of gold on TiO2 catalysts: a cooperative effect between gold and the support

scientific article published in December 2007

A Quantum Chemical Model for Electric Field Induced Electron Transfer at Metal Electrodes. Application to Halide Oxidation on Cu(100)

article

A Systematic Study of the Structure and Bonding of Halogens on Low-Index Transition Metal Surfaces

A general procedure to evaluate many-body spin operator amplitudes from periodic calculations: application to cuprates

article by Ibério de P R Moreira et al published 12 October 2007 in New Journal of Physics

A new type of strong metal-support interaction and the production of H2 through the transformation of water on Pt/CeO2(111) and Pt/CeO(x)/TiO2(110) catalysts

scientific article

A study on adatom transport through (√3 × √3)-R30°-CH3S self-assembled monolayers on Au(111) using first principles calculations

scientific article published in November 2014

A systematic density functional study of ordered sulfur overlayers on Cu(111) and Ag(111): Influence of the adsorbate coverage

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

scientific article published on 01 May 2005

A theoretical study of a ZnO graphene analogue: adsorption on Ag(111) and hydrogen transport

scientific article published on 03 August 2011

A unified view of the theoretical description of magnetic coupling in molecular chemistry and solid state physics

scientific article published on 13 February 2006

Ab INITIO COMPUTATIONAL MODELS IN MATERIALS SCIENCE: A COMMON PLAYGROUND FOR SURFACE CHEMISTRY AND SOLID-STATE PHYSICS

scholarly article by Francesc Illas Riera published 14 July 2008 in Chemical Engineering Communications

Ab initio calculations of 29Si solid state NMR chemical shifts of silane and silanol groups in silica

Ab initio cluster model study of electric field effects for terminal and bridge bonded CO on Pt(100)

article

Ab initio valence-bond cluster model for ionic solids: Alkaline-earth oxides

article

Ab initiotheory of magnetic interactions at surfaces

Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples

scholarly article in RSC Advances, vol. 3 no. 32, 2013

Activation of noble metals on metal-carbide surfaces: novel catalysts for CO oxidation, desulfurization and hydrogenation reactions

scientific article published on 23 November 2011

Active Sites for H2Adsorption and Activation in Au/TiO2and the Role of the Support†

Adding Pieces to the CO/Pt(111) Puzzle: The Role of Dispersion

Adsorption and diffusion of Au atoms on the (001) surface of Ti, Zr, Hf, V, Nb, Ta, and Mo carbides

scientific article published in June 2009

Adsorption and dissociation of molecular hydrogen on orthorhombic β-Mo 2 C and cubic δ-MoC (001) surfaces

Adsorption and oxidation of NO on Au(111) surface: Density functional studies

Adsorption of CO at Palladium Monolayers Deposited on Pt(111) Electrodes. Combined Spectroelectrochemical and Theoretical Study

Adsorption of CO on the rutile TiO2(110) surface: a dispersion-corrected density functional theory study.

scientific article published on 6 January 2017

Adsorption of Cu, Pd, and Cs Atoms on Regular and Defect Sites of the SiO2Surface

scientific article published in 1999

Adsorption of H2S on carbonaceous materials of different dimensionality

Adsorption of gold on TiC(001): Au–C interactions and charge polarization

scientific article published on 01 December 2007

Adsorption properties and vibrational spectra of propyne adsorbed on Rh(111). Comparison with other (111) metal surfaces

article

Adsorption properties of Ni4 and Ni8 clusters supported on regular and defect sites of the MgO (001) surface

Adsorption properties of trifluoroacetic acid on anatase (101) and (001) surfaces: a density functional theory study

scientific article published on 01 September 2015

Adsorption, Oxidation State, and Diffusion of Pt Atoms on the CeO2(111) Surface

Affordable Estimation of Solvation Contributions to the Adsorption Energies of Oxygenates on Metal Nanoparticles

An Empirical, yet Practical Way To Predict the Band Gap in Solids by Using Density Functional Band Structure Calculations

An ab initio cluster model study of the magnetic coupling in KNiF3

article

Antimicrobial removal on piglets promotes health and higher bacterial diversity in the nasal microbiota

article

Apparent scarcity of low-density polymorphs of inorganic solids

scientific article published on 30 April 2010

Approaching nanoscale oxides: models and theoretical methods.

scientific article published on 08 July 2009

Artificial-intelligence-driven discovery of catalyst genes with application to CO<sub>2</sub> activation on semiconductor oxides

scientific article published on 20 January 2022

Assessing GW Approaches for Predicting Core Level Binding Energies

scientific article published on 10 January 2018

Assessing the Performance of Cobalt Phthalocyanine Nanoflakes as Molecular Catalysts for Li-Promoted Oxalate Formation in Li–CO2–Oxalate Batteries

scholarly article by Moein Goodarzi et al published 22 October 2018 in Journal of Physical Chemistry C

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 importance of Van der Waals interactions on the adsorption of azobenzene on the rutile TiO2(110) surface

Assessing the usefulness of transition metal carbides for hydrogenation reactions

scientific article published on 08 October 2019

Assigning XPS features in B,N-doped graphene: input from <i>ab initio</i> quantum chemical calculations

scientific article published on 06 January 2021

Atomic and Electronic Structure of Cerium Oxide Stepped Model Surfaces

article

Atomic and electronic structure of molybdenum carbide phases: bulk and low Miller-index surfaces

scientific article published in August 2013

Azomethane Decomposition Catalyzed by Pt(111):  An Example of Anti-Brönsted−Evans−Polanyi Behavior

Bandgap engineering by cationic disorder: case study on AgBiS2.

scientific article published on 16 October 2017

Bandgap engineering through nanoporosity.

scientific article

Basis-Modified hydrogen atoms as embedding atoms inab initio chemisorption cluster model calculations on Si surfaces

article

Biogas Upgrading by Transition Metal Carbides

Bonding of NH3, CO, and NO to NiO and Ni-doped MgO: a problem for density functional theory

Bonding of NO to NiO(100) and NixMg1−xO(100) surfaces: A challenge for theory

article published in 2002

Boosting the activity of transition metal carbides towards methane activation by nanostructuring

scientific article published on 01 April 2020

Brønsted–Evans–Polanyi Relationship for Transition Metal Carbide and Transition Metal Oxide Surfaces

Bulk (in)stability as a possible source of surface reconstruction

scientific article published on 20 August 2020

Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals

scientific article

Bulk and surface oxygen vacancy formation and diffusion in single crystals, ultrathin films, and metal grown oxide structures

scientific article published on 01 August 2006

CO adsorption on monometallic Pd, Rh, Cu and bimetallic PdCu and RhCu monolayers supported on Ru(0001)

CO interaction with violarite (FeNiS) surfaces: a dispersion-corrected DFT study

scientific article published in 2018

CO2 Activation and Methanol Synthesis on Novel Au/TiC and Cu/TiC Catalysts

scientific article published on 06 August 2012

CO2 abatement using two-dimensional MXene carbides

CO2 hydrogenation on Au/TiC, Cu/TiC, and Ni/TiC catalysts: Production of CO, methanol, and methane

article

Calix[n]arene-based polyradicals: enhancing ferromagnetism by avoiding edge effects.

scientific article published on 29 August 2017

Carbon dissolution and segregation in platinum

Catalyst size matters: Tuning the molecular mechanism of the water–gas shift reaction on titanium carbide based compounds

scholarly article by Francesc Viñes et al published November 2008 in Journal of Catalysis

CeO2(111) electronic reducibility tuned by ultra-small supported bimetallic Pt-Cu clusters

scientific article published on 01 July 2019

Challenges of modeling nanostructured materials for photocatalytic water splitting

scientific article published in 2022

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

Charge Polarization at a Au-TiC Interface and the Generation of Highly Active and Selective Catalysts for the Low-Temperature Water-Gas Shift Reaction

scholarly article by José A. Rodriguez et al published 4 September 2014 in Angewandte Chemie International Edition

Chemical Bonding and Electronic and Magnetic Structure in LaOFeAs

scientific article published on 01 January 2009

Chemisorption of atomic aluminum on Si(111): Evidence for an adsorbate-induced relaxation based on ab initio cluster-model calculations

article

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

Chemisorption of atomic hydrogen on rhodium: An ab initio cluster-model approach

scholarly article by Juan Carlos Paniagua & Francesc Illas Riera published July 1990 in Chemical Physics Letters

Chemisorption of group-III metals on the Si(111) and Ge(111) surfaces: An ab initio study

scientific article published on 01 September 1990

Combining Theory and Experiment for Multitechnique Characterization of Activated CO2 on Transition Metal Carbide (001) Surfaces

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

scientific article published in July 2004

Comment on “About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error” [J. Chem. Phys. 123, 164110 (2005)]

scientific article published on 01 March 2006

Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction

scientific article published on 11 September 2014

Comparative study of the molecular electrostatic potential obtained from different wavefunctions. Reliability of the semiempirical MNDO wavefunction

Comparative theoretical study of the structure and bonding of propyne on the Pt(111) and Pd(111) surfaces

Comparing the catalytic activity of the water gas shift reaction on Cu(3 2 1) and Cu(1 1 1) surfaces: Step sites do not always enhance the overall reactivity

scholarly article by Hèctor Prats et al published October 2016 in Journal of Catalysis

Computational materials: Open data settled in materials theory

scientific article published on August 2017

Conditional Born–Oppenheimer Dynamics: Quantum Dynamics Simulations for the Model Porphine

article

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

Core exciton energies of bulk MgO, Al2O3, and SiO2 from explicitly correlated ab initio cluster model calculations

article

Correction to Effect of Size and Structure on the Ground-State and Excited-State Electronic Structure of TiO2 Nanoparticles

scientific article published on 3 November 2017

Correction: Two-dimensional nitrides as highly efficient potential candidates for CO capture and activation

scientific article published on 14 September 2018

Correlation between Electronic Properties and Hydrodesulfurization Activity of 4d-Transition-Metal Sulfides

scientific article published on 01 April 2006

Coverage Dependence of the Structure of Acrolein Adsorbed on Ag(111)

Critical size for O(2) dissociation by au nanoparticles

scientific article published in February 2009

Cu as a one-electron atom: Molecular structure and dissociation energy of CuOH

DFT Study on Ce-Doped Anatase TiO2: Nature of Ce3+ and Ti3+ Centers Triggered by Oxygen Vacancy Formation

Density Functional Calculations of Pd Nanoparticles Using a Plane-Wave Method†

scientific article published on 06 June 2008

Density Functional Theory Study of Co, Rh, and Ir Atoms Deposited on the α-Al2O3(0001) Surface

Density Functional Theory Study of the Adsorption of Au Atom on Cerium Oxide: Effect of Low-Coordinated Surface Sites

scholarly article by Norberto J. Castellani et al published 5 March 2009 in Journal of Physical Chemistry C

Density Functional Theory Study of the Interaction of Cu, Ag, and Au Atoms with the Regular CeO2 (111) Surface

Density functional cluster model study of bonding and coordination modes of CO2 on Pd(111)

article

Density functional studies of coinage metal nanoparticles: scalability of their properties to bulk

article published in 2008

Density functional studies of model cerium oxide nanoparticles

article

Density functional studies on the adsorption and decomposition of SO2 on Cu(100)

Density functional study of CO and NO adsorption on Ni-doped MgO(100)

Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles.

scientific article

Density functional theory with alternative spin densities: Application to magnetic systems with localized spins

scientific article published on 01 January 2004

Dependence of charge transfer reorganization energy on carrier localisation in organic molecular crystals.

scientific article published on 13 November 2007

Descriptors controlling the catalytic activity of metallic surfaces toward water splitting

Designing the Redox-Driven Switching of Ferro- to Antiferromagnetic Couplings in Organic Diradicals.

scientific article published on 13 November 2013

Designing water splitting catalysts using rules of thumb: advantages, dangers and alternatives

scientific article published on 01 April 2020

Desulfurization Reactions on Surfaces of Metal Carbides: Photoemission and Density–Functional Studies

Desulfurization of thiophene on Au/TiC(001): Au-C interactions and charge polarization.

scientific article

Development of realistic models for Double Metal Cyanide catalyst active sites

scientific article published on 13 June 2007

Differential correlation effects in chemisorption cluster model calculations: an FCI study

Discovery of the K4 Structure Formed by a Triangular π Radical Anion

scientific article published on 12 June 2015

Discrepancy between common local aromaticity measures in a series of carbazole derivatives

Dissociation of SO2on Au/TiC(001): Effects of Au-C Interactions and Charge Polarization

scholarly article by José A. Rodriguez et al published 18 August 2008 in Angewandte Chemie International Edition

Diversity of Adsorbed Hydrogen on the TiC(001) Surface at High Coverages

Double-well potential energy surface in the interaction between h-BN and Ni(111)

scientific article published on 01 May 2019

Doublet instability and the molecular structure of AlO2

Dramatic reduction of the oxygen vacancy formation energy in ceria particles: a possible key to their remarkable reactivity at the nanoscale

article by Annapaola Migani et al published 2010 in Journal of Materials Chemistry

Dynamic Ion Pairs in the Adsorption of Isolated Water Molecules on Alkaline-Earth Oxide (001) Surfaces

scientific article published in Physical Review Letters

Edge sites as a gate for subsurface carbon in palladium nanoparticles

scholarly article by Francesc Viñes et al published 15 August 2009 in Journal of Catalysis

Effect of Nanostructuring on the Reactivity of Zirconia: A DFT+U Study of Au Atom Adsorption

Effect of Size and Structure on the Ground-State and Excited-State Electronic Structure of TiO2 Nanoparticles.

scientific article published on 5 July 2016

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 Exchange-Correlation Potential on the Transferability of Brønsted-Evans-Polanyi Relationships in Heterogeneous Catalysis

scientific article published on 25 April 2016

Effect of the Madelung potential in the structure and bonding of metal-oxide systems: Cu on MgO(100)

Effect of the Madelung potential value and symmetry on the adsorption properties of adsorbate/oxide systems

Effect of the Support on the Electronic Structure of Au Nanoparticles Supported on Transition Metal Carbides: Choice of the Best Substrate for Au Activation

Effect of the exchange-correlation potential and of surface relaxation on the description of the H(2)O dissociation on Cu(111)

scientific article published on 01 June 2009

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

Effective and Highly Selective CO Generation from CO2 Using a Polycrystalline α-Mo2C Catalyst

Effects of deposited Pt particles on the reducibility of CeO2(111)

scientific article published on 17 May 2011

Efficient preparation of TiO2 nanoparticle models using interatomic potentials

scientific article published on 01 June 2019

Electric field effects in heterogeneous catalysis

article published in 1997

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

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

article by Carmen Sousa et al published 8 December 2000 in Journal of Chemical Physics

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

scientific article published on 11 August 2005

Electronic Properties of Realistic Anatase TiO2 Nanoparticles from G0W0 Calculations on a Gaussian and Plane Waves Scheme

scientific article published on 15 August 2019

Electronic Structure of F-Doped Bulk Rutile, Anatase, and Brookite Polymorphs of TiO2

Electronic and magnetic structure of bulk cobalt: the alpha, beta, and epsilon-phases from density functional theory calculations

scientific article published in July 2010

Electronic and structural properties of Li n @Be2 B8 (n  = 1-14) and Li n @Be2 B36 (n  = 1-21) nanoflakes shed light on possible anode materials for Li-based batteries

Electronic structure and magnetic moments of Co4 and Ni4 clusters supported on the MgO(001) surface

Electronic structure of HgBa2Can−1CunO2n+2 (n = 1, 2, 3) superconductor parent compounds from periodic hybrid density functional theory

scientific article published on 01 February 2011

Electronic structure of single-layered undoped cuprates from hybrid density functional theory

scholarly article in Physical Review B, vol. 81 no. 20, May 2010

Electronic structure of stoichiometric and reduced ZnO from periodic relativistic all electron hybrid density functional calculations using numeric atom-centered orbitals

scientific article published on 11 January 2017

Electronic-structure-based material descriptors: (in)dependence on self-interaction and Hartree–Fock exchange

scientific article published on 01 April 2015

Energetics and structures of the initial stages of nucleation of (SiO2)Nspecies: possible routes to highly symmetrical tetrahedral clusters

scientific article published on 07 December 2006

Enhanced magnetic moments of Fe clusters supported on MgO/Fe(001) ultrathin films

article

Erratum to “Assessing the importance of Van der Waals interactions on the adsorption of azobenzene on the rutile TiO2(110) surface” [Chem. Phys. Lett. 545 (2012) 60]

scholarly article published in Chemical Physics Letters

Erratum: First-principles LDA+U and GGA+U study of cerium oxides: Dependence on the effective U parameter [Phys. Rev. B75, 035115 (2007)]

scholarly article by Christoph Loschen et al published 15 November 2011 in Physical Review B

Erratum: “Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)” [J. Chem. Phys. 129, 124710 (2008)]

scholarly article published in Journal of Chemical Physics

Establishing the Accuracy of Broadly Used Density Functionals in Describing Bulk Properties of Transition Metals.

scientific article published on March 2013

Evidence for oxygen-island formation on Al(111): Cluster-model theory and x-ray photoelectron spectroscopy

article

Evidence for spontaneous CO2 activation on cobalt surfaces

article

Evidence for the Formation of Different Energetically Similar Atomic Structures inAg(111)−(7×7)−R19.1°−CH3S

scientific article published in Physical Review Letters

Evidence for two different bonding mechanisms of Al on Si(111)

article

Evidence of magnetic ordering of paramagnetic surface defects on partially hydroxylated MgO nanocrystals

article

Exploring CO dissociation on Fe nanoparticles by density functional theory-based methods: Fe13 as a case study

article published in 2013

Exploring Ce[sup 3+]/Ce[sup 4+] cation ordering in reduced ceria nanoparticles using interionic-potential and density-functional calculations

scientific article published on 01 August 2009

Exploring the activity of a novel Au/TiC(001) model catalyst towards CO and CO2 hydrogenation

Ferromagnetic Copper(II) Complex Containing Ferrocenecarboxylato Bridging Ligands

scholarly article by Concepción López et al published October 2000 in Inorganic Chemistry

First Principles Analysis of the Stability and Diffusion of Oxygen Vacancies in Metal Oxides

scientific article published in Physical Review Letters

First-Principles Periodic Calculation of Four-Body Spin Terms in High-TcCuprate Superconductors

scientific article published in Physical Review Letters

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

scientific article published in August 2005

First-principlesLDA+UandGGA+Ustudy of cerium oxides: Dependence on the effective U parameter

scholarly article by Christoph Loschen et al published 11 January 2007 in Physical Review B

Foreword

Formation of Superoxide Anions on Ceria Nanoparticles by Interaction of Molecular Oxygen with Ce3+ Sites

Fundamental Concepts in Heterogeneous Catalysis. By Jens K. Nørskov, Felix Studt, Frank Abild-Pedersen and Thomas Bligaard

scholarly article by Francesc Illas Riera published 27 July 2015 in Angewandte Chemie International Edition

Fundamentals of Methanol Synthesis on Metal Carbide Based Catalysts: Activation of CO2 and H2

General concepts, assumptions, drawbacks, and misuses in kinetic Monte Carlo and microkinetic modeling simulations applied to computational heterogeneous catalysis

General model for explicitly hole-doped superconductor parent compounds: Electronic structure of Ca2−xNaxCuO2Cl2as a case study

article

Generalized Brønsted–Evans–Polanyi relationships and descriptors for O–H bond cleavage of organic molecules on transition metal surfaces

article

Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)

Greatly facilitated oxygen vacancy formation in ceria nanocrystallites

scientific article published on 02 July 2010

Ground and excited states of KNiF3: An ab initio cluster-model approach

scientific article published on 01 August 1994

Growth and properties of Au nanowires

Handling Magnetic Coupling in Trinuclear Cu(II) Complexes.

scientific article published in August 2015

Helical Folding-Induced Stabilization of Ferromagnetic Polyradicals Based on Triarylmethyl Radical Derivatives

scientific article published on 5 April 2016

Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals.

scientific article

High efficiency of Pt 2+ - CeO 2 novel thin film catalyst as anode for proton exchange membrane fuel cells

scholarly article by Roman Fiala et al published November 2016 in Applied Catalysis B: Environmental

Highly Active Au/δ-MoC and Cu/δ-MoC Catalysts for the Conversion of CO2: The Metal/C Ratio as a Key Factor Defining Activity, Selectivity, and Stability

scientific article published in 2016

Highly active Au/δ-MoC and Au/β-Mo2C catalysts for the low-temperature water gas shift reaction: effects of the carbide metal/carbon ratio on the catalyst performance

Hydrogenation Reactions on Au/TiC(001): Effects of AuC Interactions on the Dissociation of H2

Hydroxyl Identification on ZnO by Infrared Spectroscopies: Theory and Experiments

Identifying atomic sites in N-doped pristine and defective graphene from ab initio core level binding energies

scholarly article in Carbon, vol. 76, September 2014

Implicit solvent effects in the determination of Brønsted-Evans-Polanyi relationships for heterogeneously catalyzed reactions

scientific article published on 31 July 2019

Importance of the embedding environment on the strain within small rings in siliceous materials

scholarly article in Physical Review B, vol. 73 no. 13, April 2006

Inexpensive determinations of valence virtual MOs for CI calculations

Influence of NO and (NO)2 adsorption on the properties of Fe-N4 porphyrin-like graphene sheets

scientific article

Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper

scholarly article by José L.C. Fajín et al published 15 November 2009 in Journal of Catalysis

Influence of the exchange–correlation potential on the description of the molecular mechanism of oxygen dissociation by Au nanoparticles

Interaction of H2 with strained rings at the silica surface from ab initio calculations

article published in 2000

Interaction of SO2 with Cu/TiC(001) and Au/TiC(001): Toward a new family of DeSOx catalysts

Interaction of adenine Cu(II) complexes with BN-doped fullerene differentiates electronically equivalent tautomers

Investigating the character of excited states in TiO2 nanoparticles from topological descriptors: implications for photocatalysis

scientific article published on 20 January 2020

Ionic Liquid Chiral Resolution: Methyl 2-Ammonium Chloride Propanoate on Al(854)S Surface

Ionic-covalent transition in titanium oxides

scientific article published on 01 November 1994

Jacob's Ladder as Sketched by Escher: Assessing the Performance of Broadly Used Density Functionals on Transition Metal Surface Properties

scientific article published on 28 November 2017

Kinetic Monte Carlo simulations of the water gas shift reaction on Cu(1 1 1) from density functional theory based calculations

scholarly article by Hèctor Prats et al published January 2016 in Journal of Catalysis

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

scientific article published on 05 October 2020

Line defects and induced doping effects in graphene, hexagonal boron nitride and hybrid BNC

scientific article published on 03 September 2014

Long range coupling between defect centres in inorganic nanostructures: valence alternation pairs in nanoscale silica

scientific article published in October 2012

Low-Basicity Oxygen Atoms: A Key in the Search for Propylene Epoxidation Catalysts

scholarly article by Daniel Torres et al published 12 March 2007 in Angewandte Chemie International Edition

Low-energy nanoscale clusters of (TiC) n n = 6, 12: a structural and energetic comparison with MgO

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

article

Magic Numbers in a One-Dimensional Nanosystem: ZnS Single-Walled Nanotubes

Magnetic Coupling Constants in Three Electrons Three Centers Problems from Effective Hamiltonian Theory and Validation of Broken Symmetry-Based Approaches.

scientific article published on 10 June 2016

Magnetic Coupling in Transition-Metal Binuclear Complexes by Spin-Flip Time-Dependent Density Functional Theory

article

Magneto-structural correlations in binuclear copper(ii) compounds bridged by a ferrocenecarboxylato(–1) and an hydroxo- or methoxo-ligands

scientific article published on 24 May 2005

Magnitude of interplane effective parameters in multilayered high-Tccuprate superconductors

scholarly article by David Muñoz et al published 24 May 2005 in Physical Review B

Matildite Contact with Media: First-Principles Study of AgBiS2 Surfaces and Nanoparticle Morphology

scientific article published on 27 July 2017

Matildite versus schapbachite: First-principles investigation of the origin of photoactivity inAgBiS2

scholarly article in Physical Review B, vol. 94 no. 23, December 2016

Maximum noble-metal efficiency in catalytic materials: atomically dispersed surface platinum

scientific article published on 11 June 2014

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

article

Mechanism of selective alcohol oxidation to aldehydes on gold catalysts: Influence of surface roughness on reactivity

Mechanisms of Defect Generation and Clustering in CH3S Self-Assembled Monolayers on Au(111)

scientific article published on 31 July 2012

Merging multiconfigurational wavefunctions and correlation functionals to predict magnetic coupling constants

Methane capture at room temperature: adsorption on cubic δ-MoC and orthorhombic β-Mo2C molybdenum carbide (001) surfaces

scholarly article by Sergio Posada-Pérez et al published 2015 in RSC Advances

Microscopic origin ofn-type behavior in Si-doped AlN

scholarly article in Physical Review B, vol. 88 no. 8, August 2013

Modelling organic molecular crystals by hybrid quantum mechanical/molecular mechanical embedding

Monitoring the interaction of adsorbates on metal surfaces by surface site engineering: the case of ethoxy on Cu, Pd, Ag and Au regular and stepped surfaces

scientific article published on 27 April 2010

Morphology effects in photoactive ZnO nanostructures: photooxidative activity of polar surfaces

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

Nature of Ag Islands and Nanoparticles on the CeO2(111) Surface

Nature of SrTiO3/TiO2 (anatase) heterostructure from hybrid density functional theory calculations

scientific article published on 01 May 2020

Nature of bonding of alkali metals to Si(111)

scientific article published on 01 January 1995

Neutral Organic Radical Formation by Chemisorption on Metal Surfaces

scientific article published on 28 April 2020

New Insights into the Structure of the C-Terminated β-Mo2C (001) Surface from First-Principles Calculations

New Series of Triply Bridged Dinuclear Cu(II) Compounds: Synthesis, Crystal Structure, Magnetic Properties, and Theoretical Study

scientific article published on 26 September 2011

Non-empirical cluster-model study of the relaxation of (111) surfaces of C, Si, Ge

Novel Au–TiC catalysts for CO oxidation and desulfurization processes

Novel mechanisms for core level shifts in organic compounds

O2 Activation by Au5 Clusters Stabilized on Clean and Electron-Rich MgO Stepped Surfaces

article

O2 adsorption and dissociation on neutral, positively and negatively charged Aun (n = 5–79) clusters

scientific article published on 08 July 2010

On the H2 interactions with transition metal adatoms supported on graphene: a systematic density functional study

scientific article published on 19 January 2018

On the Mechanism of Formation of Metal Nanowires by Self-Assembly

scientific article published on 01 January 2007

On the Need for Spin Polarization in Heterogeneously Catalyzed Reactions on Nonmagnetic Metallic Surfaces

scientific article published on 09 April 2012

On the Performance of Au(111) for Ethylene Epoxidation: A Density Functional Study

scientific article published on 01 July 2006

On the Promoting Role of Ag in Selective Hydrogenation Reactions over Pd−Ag Bimetallic Catalysts:  A Theoretical Study

article published in 2007

On the Thermodynamic Stability of (√3 × √3)R30° Methanethiolate Lattice on Reconstructed Au(111) Surface Models

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 activation of molecular hydrogen by gold: a theoretical approximation to the nature of potential active sites

scientific article published on 01 August 2007

On the adsorption and formation of Pt dimers on the CeO2(111) surface

scientific article published on 01 December 2011

On the convergence of isolated neutral oxygen vacancy and divacancy properties in metal oxides using supercell models

scientific article published on 01 June 2005

On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO[sub 2](111)

article

On the dissociation of molecular hydrogen by Au supported on transition metal carbides: choice of the most active support

scientific article published on 15 March 2011

On the effectiveness of partial oxidation of propylene by gold: A density functional theory study

article published in 2009

On the hydrogen adsorption and dissociation on Cu surfaces and nanorows

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

scientific article

On the prediction of the crystal and electronic structure of mixed-valence materials by periodic density functional calculations: the case of Prussian Blue

scientific article published in January 2008

On the use of DFT+U to describe the electronic structure of TiO2 nanoparticles: (TiO2)35 as a case study

scientific article published on 01 June 2020

Optical absorption and luminescence energies of F centers in CaO fromab initioembedded cluster calculations

scientific article published on 01 August 2006

Optical properties of Cu nanoclusters supported on MgO(100)

article

Origin of Optical Excitations in Fluorine-Doped Titania from Response Function Theory: Relevance to Photocatalysis

article

Origin of chemoselective behavior of S-covered Cu(111) towards catalytic hydrogenation of unsaturated aldehydes

Origin of the Large N 1s Binding Energy in X-ray Photoelectron Spectra of Calcined Carbonaceous Materials

scientific article published in 1996

Origin of the size dependence of Au nanoparticles toward molecular oxygen dissociation

Origin of the vibrational shift of CO chemisorbed on Pt(111)

article

Oxygen atoms on the (111) surface of coinage metals: On the chemical state of the adsorbate

article published in 2006

Performance of Minnesota functionals on predicting core-level binding energies of molecules containing main-group elements

Performance of a modified hybrid functional in the simultaneous description of stoichiometric and reduced TiO2 polymorphs

scientific article

Performance of correlation functionals inab initiochemisorption cluster-model calculations: Alkali metals on Si(111)

scientific article published on 01 October 1995

Performance of plane-wave-based LDA+Uand GGA+Uapproaches to describe magnetic coupling in molecular systems

scientific article published on 01 November 2009

Performance of the G0W0 Method in Predicting the Electronic Gap of TiO2 Nanoparticles.

scientific article published on 22 June 2017

Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules

article

Performance of the TPSS Functional on Predicting Core Level Binding Energies of Main Group Elements Containing Molecules: A Good Choice for Molecules Adsorbed on Metal Surfaces

scientific article published on 22 December 2015

Performance of the τ-dependent functionals in predicting the magnetic coupling of ionic antiferromagnetic insulators

scientific article published on 01 February 2004

Periodic density functional theory study of spin crossover in the cesium iron hexacyanochromate prussian blue analog

scientific article published in January 2009

Persistence of magic cluster stability in ultra-thin semiconductor nanorods

scientific article published on 14 December 2009

Post Hartree-Fock and Density Functional Theory Formalisms

Post-B3LYP Functionals Do Not Improve the Description of Magnetic Coupling in Cu(II) Dinuclear Complexes.

scientific article published on 6 March 2018

Predicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in VASP.

scientific article published on 4 January 2017

Predicting size-dependent emergence of crystallinity in nanomaterials: titania nanoclusters versus nanocrystals.

scientific article

Predicting transition pressures for obtaining nanoporous semiconductor polymorphs: oxides and chalcogenides of Zn, Cd and Mg.

scientific article

Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies

scientific article published in June 2015

Prediction of half-metallic conductivity in Prussian Blue derivatives

Prediction of optical properties ofFcenters in oxides from quasiparticle excitations

scholarly article in Physical Review B, vol. 85 no. 11, March 2012

Pressure dependence of magnetic coupling in ionic solids from ab initio cluster model calculations

Properties of Single Oxygen Vacancies on a Realistic (TiO2)84 Nanoparticle: A Challenge for Density Functionals

Prospective role of multicenter bonding for efficient and selective hydrogen transport

scientific article published on 21 July 2010

Proton affinity of S-containing aromatic compounds: Implications for crude oil hydrodesulfurization

Putting error bars on theAb Initiotheoretical estimates of the magnetic coupling constants: The parent compounds of superconducting cuprates as a case study

article

Reactivity of Transition Metals (Pd, Pt, Cu, Ag, Au) toward Molecular Hydrogen Dissociation: Extended Surfaces versus Particles Supported on TiC(001) or Small Is Not Always Better and Large Is Not Always Bad

Reactivity of the free and (5,5)-carbon nanotube-supported AuPt bimetallic clusters towards O2 activation: a theoretical study

scientific article published on 02 January 2015

Reduction of Hydrogenated ZrO2 Nanoparticles by Water Desorption

scientific article published on 25 July 2017

Relative Stabilities of Low Index and Stepped CeO2 Surfaces from Hybrid and GGA + U Implementations of Density Functional Theory

Relative Stability of F-Covered TiO2 Anatase (101) and (001) Surfaces from Periodic DFT Calculations and ab Initio Atomistic Thermodynamics

article published in 2014

Reliability of atomic natural orbital basis sets in calculations involving pseudopotentials

Reliability of range-separated hybrid functionals for describing magnetic coupling in molecular systems

scientific article published on November 2008

Reliability of the cluster model approach to the Stark tuning rate of adsorbates on metal surfaces: CO and OH− on Pt(111)

article

Reliable and computationally affordable prediction of the energy gap of (TiO2)n (10 ≤ n ≤ 563) nanoparticles from density functional theory

scientific article published on 01 July 2018

Requirements for the generalization of the ab initio two-state model for external electric field induced electron transfer at electrodes

article

Restricted Ensemble-Referenced Kohn−Sham versus Broken Symmetry Approaches in Density Functional Theory: Magnetic Coupling in Cu Binuclear Complexes†

scientific article published on 01 May 2007

Rigorous characterization of oxygen vacancies in ionic oxides

scientific article published in August 2002

Robustness of surface activity electronic structure-based descriptors of transition metals

scientific article published on 01 August 2018

Role of Au−C Interactions on the Catalytic Activity of Au Nanoparticles Supported on TiC(001) toward Molecular Oxygen Dissociation

scientific article published on 01 March 2010

Role of C and P Sites on the Chemical Activity of Metal Carbides and Phosphides: From Clusters to Single-Crystal Surfaces

Role of Kinetics in the Selective Surface Oxidations of Transition Metal Carbides

scientific article published on 01 August 2006

Role of step sites on water dissociation on stoichiometric ceria surfaces

article by Silvia Fuente et al published March 2012 in Theoretical Chemistry Accounts

Role of structural symmetry breaking in the structurally induced robust superlubricity of graphene and h -BN homo- and hetero-junctions

scholarly article in Carbon, vol. 96, January 2016

Room Temperature Methane Capture and Activation by Ni Clusters Supported on TiC(001): Effects of Metal-Carbide Interactions on the Cleavage of the C-H Bond

scientific article published on 18 March 2019

Selectivity for CO 2 over CH 4 on a functionalized periodic mesoporous phenylene-silica explained by transition state theory

Shifts in adsorbate vibrational frequencies due to internal electric fields

article

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

Single oxygen vacancies of (TiO2)35 as a prototype reduced nanoparticle: implication for photocatalytic activity

scholarly article by Sunkyung Kim et al published 2016 in Physical Chemistry Chemical Physics

Size dependent structural and polymorphic transitions in ZnO: from nanocluster to bulk.

scientific article

Size-Dependent Level Alignment between Rutile and Anatase TiO2 Nanoparticles: Implications for Photocatalysis.

scientific article published on 23 October 2017

Spin Adapted versus Broken Symmetry Approaches in the Description of Magnetic Coupling in Heterodinuclear Complexes

scientific article published on 13 February 2015

Spin Symmetry Requirements in Density Functional Theory: The Proper Way to Predict Magnetic Coupling Constants in Molecules and Solids

article published in 2006

Stability and Quenching of Plasmon Resonance Absorption in Magnetic Gold Nanoparticles

Stability of binary SAMs formed by omega-acid and alcohol functionalized thiol mixtures.

scientific article published in September 2009

Structural and Spectroelectrochemical Study of Carbonate and Bicarbonate Adsorbed on Pt(111) and Pd/Pt(111) Electrodes

Structural and electronic bistability in ZnS single sheets and single-walled nanotubes

article by Norawit Krainara et al published 30 June 2011 in Physical Review B

Structural, electronic, and magnetic properties of Ni nanoparticles supported on the TiC(001) surface

scientific article published on 13 November 2020

Structure and Properties of Zirconia Nanoparticles from Density Functional Theory Calculations

Structure and bonding of ethoxy species adsorbed on transition metal surfaces

article

Structure and electronic properties of Cu nanoclusters supported on Mo2C(001) and MoC(001) surfaces

scientific article published on 01 September 2015

Structure and stability of acrolein and allyl alcohol networks on Ag(111) from density functional theory based calculations with dispersion corrections

Substrate-mediated single-atom isolation: dispersion of Ni and La on γ-graphyne

Subsurface Carbon: A General Feature of Noble Metals

scientific article published on 04 January 2019

Support nanostructure boosts oxygen transfer to catalytically active platinum nanoparticles

scientific article published on 20 March 2011

Supported Molybdenum Carbide Nanoparticles as Hot Hydrogen Reservoirs for Catalytic Applications

scientific article published on 22 September 2020

Surface Activity of Early Transition-Metal Oxycarbides: CO2 Adsorption Case Study

Surface model and exchange-correlation functional effects on the description of Pd/α-Al2O3(0001)

article

Surfaces are different: A perspective on structural, energetic and electronic properties of (001) surfaces of alkaline earth metal oxides as calculated with hybrid density functional theory by Andrew J. Logsdail, David Mora-Fonz, David O. Scanlon, C.

Synthesis and Characterization of Blue Faceted Anatase Nanoparticles through Extensive Fluorine Lattice Doping

Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides

scientific article published on 4 February 2017

The Triplet–Singlet Gap in the m-Xylylene Radical: A Not So Simple One

scientific article published on 01 January 2014

The bending machine: CO2 activation and hydrogenation on δ-MoC(001) and β-Mo2C(001) surfaces.

scientific article published in July 2014

The chemistry of chlorine on Ag(111) over the sub-monolayer range: A density functional theory investigation

The contact of graphene with Ni(111) surface: description by modern dispersive forces approaches

The conversion of CO2 to methanol on orthorhombic β-Mo2C and Cu/β-Mo2C catalysts: mechanism for admetal induced change in the selectivity and activity

article published in 2016

The effect of cation coordination on the properties of oxygen vacancies in FeSbO4

The fate of optical excitations in small hydrated ZnS clusters: a theoretical study into the effect of hydration on the excitation and localisation of electrons in Zn4S4 and Zn6S6.

scientific article published on 7 April 2011

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

scientific article published on 01 February 2011

The importance of 2s bonding contributions for the core level binding energies in organic compounds

The interaction of CO2 with sodium-promoted W(011)

scientific article published on 15 September 2005

The interpretation of X-ray photoelectron spectra of pyrolized S-containing carbonaceous materials

The role of the Pb2+ 6s lone pair in the structure of the double perovskite Pb2ScSbO6.

scientific article published on June 2009

The structural relaxation of the α-Al2O3(0001) – an investigation of potential errors

Theoretical Analysis of the Adsorption of Late Transition-Metal Atoms on the (001) Surface of Early Transition-Metal Carbides

article

Theoretical Confirmation of the Enhanced Facility to Increase Oxygen Vacancy Concentration in TiO2 by Iron Doping

article

Theoretical Modeling of Electronic Excitations of Gas-Phase and Solvated TiO2 Nanoclusters and Nanoparticles of Interest in Photocatalysis

scientific article published on 27 July 2018

Theoretical Simulation of Temperature Programmed Desorption of Molecular Oxygen on Isolated Au Nanoparticles from Density Functional Calculations and Microkinetics Models

Theoretical Study of Atomic Fluorine Diffusion through Bulk TiO2 Polymorphs

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

scientific article published on 01 March 2005

Theoretical Study of Hydrogen Permeation through Mixed NiO–MgO Films Supported on Mo(100): Role of the Oxide–Metal Interface

scientific article published on 28 January 2014

Theoretical Study of NO Dissociation on Stepped Rh(221) and RhCu(221) Surfaces

article published in 2007

Theoretical Study of the Catalytic Activity of Bimetallic RhCu Surfaces and Nanoparticles toward H2Dissociation

Theoretical Study of the Interaction of CO on TiC(001) and Au Nanoparticles Supported on TiC(001): Probing the Nature of the Au/TiC Interface

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

Theoretical Study of the Stoichiometric and Reduced Ce-Doped TiO2 Anatase (001) Surfaces

article published in 2015

Theoretical analysis of the bonding of oxygen to Cu(100)

article

Theoretical and Computational Aspects of Magnetic Organic Molecules

article

Theoretical and computational investigation of meta-phenylene as ferromagnetic coupler in nitronyl nitroxide diradicals

Theoretical and experimental study of the interaction of CO on TiC surfaces: Regular versus low coordinated sites

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

scientific article published on 29 November 2012

Theoretical aspects of heterogeneous catalysis: Applications of density functional methods

article published in 2005

Theoretical assessment of graphene-metal contacts.

scientific article

Theoretical evidence for the existence of excitons in MgO

article

Theoretical investigation of stilbene as photochromic spin coupler

scientific article published on 19 February 2013

Theoretical study of electronic and tribological properties of h-BNC2/graphene, h-BNC2/h-BN and h-BNC2/h-BNC2 bilayers

scientific article published on 01 May 2015

Theoretical study of nickel porphyrinate derivatives related to catalyst dopant in the oil industry

scholarly article by Isidoro García-Cruz et al published March 2005 in Journal of Molecular Catalysis A

Theoretical study of the Fluorine doped anatase surfaces

Theoretical study of the adsorption and dissociation of azobenzene on the rutile TiO2(110) surface

article published in 2011

Theoretical study of the adsorption of urea related species on Pt(100) electrodes

article

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

Theoretical study of the structure and reactivity descriptors of CunM (MNi, Pd, Pt; n=1–4) bimetallic nanoparticles supported on MgO(001)

Theoretical study of the structure of propene adsorbed on Pt()

article published in 2002

Thermodynamic and kinetic control on the formation of two novel metal-organic frameworks based on the Er(III) ion and the asymmetric dimethylsuccinate ligand.

scientific article published in June 2010

Thickness biased capture of CO2 on carbide MXenes

scientific article published on 01 October 2019

Three lanthanum MOF polymorphs: insights into kinetically and thermodynamically controlled phases.

scientific article published in June 2009

Topological analysis of the metal-support interaction: the case of Pd atoms on oxide surfaces

article published in 2004

Toward the design of ferromagnetic molecular complexes: magnetostructural correlations in ferromagnetic triply bridged dinuclear Cu(II) compounds containing carboxylato and hydroxo bridges.

scientific article published in January 2010

Towards an understanding of promoter action in heterogeneously catalyzed ethene epoxidation: Why chlorine is the best halogen

Towards size-converged properties of model ceria nanoparticles: Monitoring by adsorbed CO using DFT+U approach

article

Transition metal adatoms on graphene: A systematic density functional study

scholarly article in Carbon, vol. 95, December 2015

Transition metal carbides as novel materials for CO2 capture, storage, and activation

Triplet–singlet gap in structurally flexible organic diradicals

article

Tuning Transition Metal Carbides Activity by Surface Metal Alloying: Case Study on CO2 Capture and Activation

Tuning transition metal carbide activity by surface metal alloying: a case study on CO capture and activation

Two-dimensional nitrides as highly efficient potential candidates for CO2 capture and activation

scientific article published on 01 June 2018

Ultralow-Density Nanocage-Based Metal-Oxide Polymorphs

scientific article published in Physical Review Letters

Understanding Ceria Nanoparticles from First-Principles Calculations

article by Christoph Loschen et al published July 2007 in Journal of Physical Chemistry C

Understanding W Doping in Wurtzite ZnO

Understanding the Structural and Electronic Properties of Photoactive Tungsten Oxide Nanoparticles from Density Functional Theory and <i>GW</i> Approaches

scientific article published on 09 May 2021

Understanding the interplay between size, morphology and energy gap in photoactive TiO2 nanoparticles

scientific article published on 01 May 2019

Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysis.

scientific article published in July 2014

Unexpected role of Madelung potential in monoplanar high-Tc cuprate superconductors

scholarly article by Francesc Illas Riera et al published September 2003 in Chemical Physics Letters

Unexpectedly large impact of van der Waals interactions on the description of heterogeneously catalyzed reactions: the water gas shift reaction on Cu(321) as a case example

scientific article published on 01 January 2016

Vacancy patterning and patterning vacancies: controlled self-assembly of fullerenes on metal surfaces

Validation of Koopmans' theorem for density functional theory binding energies.

scientific article published on February 2015

Vibrational and electron paramagnetic resonance properties of free and MgO supported AuCO complexes

article

Vibrational frequencies of CO adsorbed on silica supported Mo atoms from density functional calculations

article

When Anatase Nanoparticles Become Bulklike: Properties of Realistic TiO2 Nanoparticles in the 1-6 nm Size Range from All Electron Relativistic Density Functional Theory Based Calculations.

scientific article published on 23 February 2017

When Langmuir is too simple: H2 dissociation on Pd(111) at high coverage

scientific article

When reconstruction comes around: Ni, Cu, and Au adatoms on δ-MoC(001)

When the reporter induces the effect: unusual IR spectra of CO on Au1/MgO(001)/Mo(001).

scientific article published in April 2006

Why copper is intrinsically more selective than silver in alkene epoxidation: ethylene oxidation on Cu(111) versus Ag(111).

scientific article published in August 2005

ZnO powders as multi-facet single crystals

scientific article published on 11 April 2017

ZrO2 Nanoparticles: a density functional theory study of structure, properties and reactivity

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