Artículo | 2023 |
Harnessing the unusually strong improvement of thermoelectric performance of AgInTe2 with nanostructuring
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JOURNAL OF MATERIALS CHEMISTRY A |
Capítulo | 2023 |
In silico modeling of inorganic thermoelectric materials
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Reference Module in Chemistry, Molecular Sciences and Chemical Engineering |
Artículo | 2022 |
Catalytic activity of PtCu intermetallic compound for CO oxidation: a theoretical insight
|
CATALYSIS TODAY |
Artículo | 2022 |
Charting the lattice thermal conductivities of I-III-VI2Chalcopyrite semiconductors
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CHEMISTRY OF MATERIALS |
Artículo | 2022 |
Optoelectronic properties of Ag2S/graphene and FeS2/graphene nanostructures and interfaces: a density functional study including dispersion forces
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JOURNAL OF MATERIALS RESEARCH |
Artículo | 2022 |
Unraveling the role of chemical composition in the lattice thermal conductivity of oxychalcogenides as thermoelectric materials
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JOURNAL OF MATERIALS CHEMISTRY A |
Capítulo | 2021 |
Computational Modeling of Carbon Dioxide Catalytic Conversion
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Engineering Solutions for CO2 Conversion |
Artículo | 2021 |
Connecting experimental synthetic variables with the microstructure and electronic properties of doped ferroelectric perovskites for solar cell applications using high-throughput frameworks
|
ACTA MATERIALIA |
Artículo | 2021 |
High-throughput screening of the thermoelastic properties of ultrahigh-temperature ceramics.
|
ACS APPLIED MATERIALS & INTERFACES |
Artículo | 2019 |
Comprehensive Experimental and Theoretical Study of the CO plus NO Reaction Catalyzed by Au/Ni Nanoparticles
|
ACS CATALYSIS |
Corrección | 2019 |
Correction: Comprehensive Experimental and Theoretical Study of the CO+NO Reaction Catalyzed by Au/Ni Nanoparticles (ACS Catalysis (2019) 9:6 (4919-4929) DOI: 10.1021/acscatal.8b05154)
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ACS CATALYSIS |
Artículo | 2019 |
Electronic structure and adsorption geometry of Pt and Pd metal complexes with 1,3-dithiole-2-thione-4,5-dithiolate ligand on TiO2(101) surface from first-principles calculations
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THEORETICAL CHEMISTRY ACCOUNTS |
Artículo | 2019 |
Photo-sensitizing thin-film ferroelectric oxides using materials databases and high-throughput calculations
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JOURNAL OF MATERIALS CHEMISTRY A |
Artículo | 2019 |
Understanding the Photocatalytic Properties of Pt/CeOx/TiO2: Structural Effects on Electronic and Optical Properties
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CHEMPHYSCHEM |
Artículo | 2018 |
Adsorption of Prototypical Asphaltenes on Silica: First-Principles DFT Simulations Including Dispersion Corrections
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JOURNAL OF PHYSICAL CHEMISTRY B |
Artículo | 2018 |
Analysis of the variables that modify the robustness of Ti-SiO2 catalysts for alkene epoxidation: Role of silylation, deactivation and potential solutions
|
MOLECULAR CATALYSIS |
Artículo | 2018 |
Improving the activity of gold nanoparticles for the water-gas shift reaction using TiO2-Y2O3: an example of catalyst design
|
PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
Artículo | 2017 |
Ag2S Quantum Dot-Sensitized Solar Cells by First Principles: The Effect of Capping Ligands and Linkers
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JOURNAL OF PHYSICAL CHEMISTRY A |
Artículo | 2017 |
Critical Role of Oxygen in Silver-Catalyzed Glaser-Hay Coupling on Ag(100) under Vacuum and in Solution on Ag Particles
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ACS CATALYSIS |
Artículo | 2017 |
Effects of the capping ligands, linkers and oxide surface on the electron injection mechanism of copper sulfide quantum dot-sensitized solar cells
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
Artículo | 2017 |
First-principles study of nickel complex with 1,3-dithiole-2-thione-4,5-dithiolate ligands as model photosensitizers
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THEORETICAL CHEMISTRY ACCOUNTS |
Artículo | 2017 |
Host-guest interactions between cyclodextrins and surfactants with functional groups at the end of the hydrophobic tail
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JOURNAL OF COLLOID AND INTERFACE SCIENCE |
Artículo | 2017 |
Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension
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THEORETICAL CHEMISTRY ACCOUNTS |
Artículo | 2017 |
Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin-orbit coupling effects
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THEORETICAL CHEMISTRY ACCOUNTS |
Artículo | 2016 |
Adsorption of prototypical amino acids on silica: Influence of the pre-adsorbed water multilayer
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SURFACE SCIENCE |
Artículo | 2016 |
Structural, electronic and optical properties of copper, silver and gold sulfide: a DFT study
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THEORETICAL CHEMISTRY ACCOUNTS |
Artículo | 2014 |
Surface oxygen vacancies in gold based catalysts for CO oxidation
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RSC ADVANCES |
Artículo | 2014 |
Understanding the Interplay of Dopants, Interfaces, and Anionic Conductivity in Doped Ceria/Zirconia Heteroepitaxial Structures
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CHEMISTRY OF MATERIALS |
Artículo | 2013 |
Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces
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THEORETICAL CHEMISTRY ACCOUNTS |
Artículo | 2013 |
Electron Mobility via Polaron Hopping in Bulk Ceria: A First-Principles Study
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JOURNAL OF PHYSICAL CHEMISTRY C |
Capítulo | 2013 |
Modern Tools for Including Electron Correlation in Electronic Structure Studies: Hondo and Chem-Station
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Relativistic and Electron Correlation Effects in Molecules and Solids |
Artículo | 2013 |
Nanosized CoO Films on the alpha-Al2O3 (0001) Surface: A Density Functional Study
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JOURNAL OF PHYSICAL CHEMISTRY C |
Artículo | 2013 |
Transport Properties in the CeO2-x(111) Surface: From Charge Distribution to Ion-Electron Collaborative Migration
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JOURNAL OF PHYSICAL CHEMISTRY C |
Artículo | 2012 |
Ceria(100) Nanotubes with Negative Strain Energy: A First-Principles Prediction
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JOURNAL OF PHYSICAL CHEMISTRY LETTERS |
Artículo | 2012 |
Communication: Improving the density functional theory plus U description of CeO2 by including the contribution of the O 2p electrons
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JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2012 |
Making Photo-selective TiO2 Materials by Cation-Anion Codoping: From Structure and Electronic Properties to Photoactivity
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JOURNAL OF PHYSICAL CHEMISTRY C |
Capítulo | 2012 |
Weak overlap and spin recoupling: applications of the cas scf method
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Recent Advances in Multireference Methods |
Artículo | 2011 |
Comparative study on the performance of hybrid DFT functionals in highly correlated oxides: the case of CeO2 and Ce2O3
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JOURNAL OF CHEMICAL THEORY AND COMPUTATION |
Artículo | 2011 |
Electronic structure and optical spectra of catechol on TiO2 nanoparticles from real time TD-DFT simulations
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
Artículo | 2011 |
Gold Nanoparticles on Yttrium Modified Titania: Support Properties and Catalytic Activity
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TOPICS IN CATALYSIS |
Artículo | 2011 |
Structural Defects in W-Doped TiO2 (101) Anatase Surface: Density Functional Study
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JOURNAL OF PHYSICAL CHEMISTRY C |
Artículo | 2011 |
Understanding Acetaldehyde Thermal Chemistry on the TiO2 (110) Rutile Surface: From Adsorption to Reactivity
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JOURNAL OF PHYSICAL CHEMISTRY C |
Artículo | 2010 |
Charge state of metal atoms on oxide supports: a systematic study based on simulated infrared spectroscopy and density functional theory
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THEORETICAL CHEMISTRY ACCOUNTS |
Artículo | 2009 |
A Density Functional Study of Initial Steps in the Oxidation of Early Transition Metal Nitrides, MN (M = Sc, Ti, and V)
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JOURNAL OF PHYSICAL CHEMISTRY C |
Artículo | 2009 |
Role of Coverage and Surface Oxidation Degree in the Adsorption of Acetone on TiO2 (110). A Density Functional Study
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JOURNAL OF PHYSICAL CHEMISTRY C |
Ponencia | 2008 |
Molecular orbital studies of electric field-controlled electron transfer
|
AIP Conference Proceedings |
Artículo | 2007 |
Adsorption of Pd atoms and dimers on the TiO2 (110) surface: A first principles study
|
JOURNAL OF PHYSICAL CHEMISTRY C |
Artículo | 2006 |
Structure and dynamics of methyl-substituted beryllocene: [Be(C5Me5)(2)]
|
THEORETICAL CHEMISTRY ACCOUNTS |
Artículo | 2005 |
A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution
|
JOURNAL OF COMPUTATIONAL CHEMISTRY |
Artículo | 2005 |
Cu, Ag and Au atoms deposited on the alpha-Al2O3(0001) surface: a comparative density functional study
|
SURFACE SCIENCE |
Artículo | 2005 |
Role of vacancies in the structural stability of alpha-TiO: A first-principles study based on density-functional calculations
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PHYSICAL REVIEW B |
Artículo | 2004 |
Adsorption of Pd atoms on gamma-Al2O3: a density functional study of metal-support interactions
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APPLIED SURFACE SCIENCE |
Artículo | 2004 |
Density functional theory study of Co, Rh, and Ir atoms deposited on the alpha-Al2O3(0001) surface
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JOURNAL OF PHYSICAL CHEMISTRY B |
Artículo | 2003 |
Modeling of copper(II) complexes with the SIBFA polarizable molecular mechanics procedure. Application to a new class of HIV-1 protease inhibitors
|
JOURNAL OF PHYSICAL CHEMISTRY B |
Artículo | 2003 |
Synthesis, solid-state structure, and bonding analysis of the beryllocenes [Be(C5Me4H)(2)], [Be(Be5C5Me5)(2)], and [Be(C5Me5)(C5Me4H)]
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CHEMISTRY-A EUROPEAN JOURNAL |
Artículo | 2003 |
Theoretical enthalpy of formation of the acetonyl radical
|
CHEMICAL PHYSICS LETTERS |
Artículo | 2003 |
Theoretical study of the [ClHCl] pre-reactive complex
|
CHEMICAL PHYSICS LETTERS |
Ponencia | 2002 |
Incorporation of nitrogen into AlPON and mixed MAlPON(M=Ga, In, Ti): Effects on structure and thermal stability
|
Materials Science Forum |
Artículo | 2002 |
Interaction of Pd with alpha-Al2O3(0001): a case study of modeling the metal-oxide interface on complex substrates
|
PHYSICAL REVIEW B |
Artículo | 2002 |
The effect of pyrimidine bases on the hole-transfer coupling in DNA
|
JOURNAL OF PHYSICAL CHEMISTRY B |
Artículo | 2001 |
The Rys quadrature revisited: A novel formulation for the efficient computation of electron repulsion integrals over Gaussian functions
|
JOURNAL OF CHEMICAL PHYSICS |
Artículo | 2000 |
A DFT theoretical analysis of aldehyde condensation pathways onto methyllithium, lithium dimethylamide, and their aggregates
|
JOURNAL OF ORGANIC CHEMISTRY |
Artículo | 2000 |
A first principles study of Pd deposition on the TiO2(110) surface
|
THEORETICAL CHEMISTRY ACCOUNTS |
Artículo | 2000 |
Ab initio and experimental studies on the structure of amorphous aluminophosphate oxynitrides (AIPON)
|
Materials Science Forum |
Artículo | 2000 |
DFT versus CI determination of the electron-transfer matrix element in some case examples
|
International Journal of Quantum Chemistry |
Artículo | 2000 |
Theoretical investigations of NMR chemical shieldings on the AlPON catalyst system
|
JOURNAL OF NON-CRYSTALLINE SOLIDS |
Artículo | 1999 |
Adsorption of acetone onto MgO: Experimental and theoretical evidence for the presence of a surface enolate
|
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION |
Artículo | 1999 |
Analysis of electronic contributions to the vibrational frequency of CO/Cu2O(111)
|
SURFACE SCIENCE |
Artículo | 1999 |
Similarities and differences in the Hartree-Fock and density-functional description of the chemisorption bond
|
SURFACE SCIENCE |
Artículo | 1999 |
The short-range structure of aluminophosphate oxynitride catalysts. An ab initio and experimental study
|
JOURNAL OF PHYSICAL CHEMISTRY B |
Artículo | 1998 |
Optical absorption and nonradiative decay mechanism of E ' center in silica
|
PHYSICAL REVIEW LETTERS |
Artículo | 1998 |
Theoretical models for gamma-Al2O3 (110) surface hydroxylation: An ab initio embedded cluster study
|
International Journal of Quantum Chemistry |
Artículo | 1997 |
An ab initio study of the CH2O adsorption on the MgO (100) surface. Effects of replacing the active Mg2+ ion by different metallic cations
|
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM |
Artículo | 1997 |
Geometric and electronic structure of amorphous aluminophosphates. Ab initio and experimental studies
|
JOURNAL OF PHYSICAL CHEMISTRY B |
Artículo | 1997 |
Importance of Madelung potential in quantum chemical modeling of ionic surfaces
|
JOURNAL OF COMPUTATIONAL CHEMISTRY |
Artículo | 1997 |
On the bonding mechanism of CO to Pt(111) and its effect on the vibrational frequency of chemisorbed CO
|
SURFACE SCIENCE |
Artículo | 1997 |
Parallel computation of second derivatives of RHF energy on distributed memory computers
|
JOURNAL OF COMPUTATIONAL CHEMISTRY |
Artículo | 1997 |
Structure of a mononuclear rhenium catalyst supported on MgO: An ab initio study
|
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL |
Artículo | 1996 |
A theoretical study of ZnCH2 and ZnSnH2 electronic structure and the ZnCH2-HZnCH photolytic rearrangement
|
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY |
Artículo | 1996 |
Molecular and electronic structure of zinc carbyne, HZnCH, and zinc stannyne, HZnSnH, from ab initio calculations
|
Journal of physical chemistry |
Artículo | 1995 |
A theoretical approach to the molecular-structure of vinylstannane and some structural isomers
|
JOURNAL OF ORGANOMETALLIC CHEMISTRY |
Artículo | 1995 |
Ab-initio scf-mo study of the chemisorption of methane on al and la oxide surfaces
|
JOURNAL OF CATALYSIS |
Artículo | 1995 |
DRIFTS, XPS, XAS, and ab initio study of lanthanide oxides supported on gamma-Al2O3
|
Journal of physical chemistry |
Artículo | 1995 |
On modeling the interaction of CO on the mgo(100) surface
|
SURFACE SCIENCE |
Artículo | 1995 |
Origin of the vibrational shift of co chemisorbed on pt(111)
|
PHYSICAL REVIEW B |
Artículo | 1995 |
Parallel computation of the mp2 energy on distributed-memory computers
|
JOURNAL OF COMPUTATIONAL CHEMISTRY |
Artículo | 1995 |
Theoretical values of the enthalpies of formation of the NHx (x=1, 2, 3) compounds - importance of the core-correlation effects
|
CHEMICAL PHYSICS LETTERS |
Artículo | 1994 |
Spectroscopic properties and potential-energy curves of some low-lying electronic states of alo, alo+, lao, and lao+ - an ab-initio casscf study
|
International Journal of Quantum Chemistry |
Artículo | 1992 |
A theoretical approach to the molecular structure and vibrational spectrum of the alc2h4 complex from casscf and uhf second-order perturbation calculations
|
Journal of physical chemistry |
Artículo | 1992 |
Ab initio CASSCF study of the electronic structure of the transition-meta alkylidene-like complexes Mo-M H2 (M = C, Si, Ge, and Sn)
|
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY |
Artículo | 1992 |
An ab initio CASSCF study of the HO + NOCI reaction
|
Journal of physical chemistry |
Artículo | 1992 |
An iterative algorithm for consistent and unbiased estimation of linear-regression parameters when there are errors in both the x-variables and y-variables
|
Computers & Chemistry |
Artículo | 1992 |
Electronic structure of the transition-metal-carbene-like complexes (Co)5Mo-M'H2 (M'=C, Si, Ge, and Sn). A theoretical study based on ab initio casscf calculations.
|
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS |
Libro | 1992 |
Estudio teórico y experimental de la estructura electrónica de algunos carbonilos de metales de transición y análisis del enlace que establecen con metales representativos del grupo 14
|
Estudio teórico y experimental de la estructura electrónica de algunos carbonilos de metales de transición y análisis del enlace que establecen con metales representativos del grupo 14 |
Artículo | 1992 |
The vacuum ultraviolet-spectrum of [MN2(CO)10]
|
JOURNAL OF ORGANOMETALLIC CHEMISTRY |
Artículo | 1992 |
The vacuum-ultraviolet spectrum of Fe(CO)5: An experimental analysis supported by a CASSCF CCI study of the Rydberg states
|
Journal of physical chemistry |
Nota | 1992 |
Valence contrast by synchrotron resonance scattering - Application to a mixed-valence manganese compound
|
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY |
Corrección | 1991 |
Ab initio calculations of molecular and electronic structure of disilane. II. Photoelectron and vacuum UV electronic spectra
|
CHEMICAL PHYSICS |
Artículo | 1991 |
Abinitio calculations of molecular and electronic-structure of disilane .1. Molecular-force field and vibrational-spectrum
|
CHEMICAL PHYSICS |
Artículo | 1991 |
Abinitio calculations of molecular and electronic-structure of disilane .2. Photoelectron and vacuum uv electronic-spectra
|
CHEMICAL PHYSICS |
Artículo | 1989 |
Ab initio ci calculations on the molecular structure of Sn2H4 isomers
|
CHEMICAL PHYSICS |
Artículo | 1989 |
Molecular-structure and vibrational analysis of distannane from abinitio 2nd-order perturbation calculations a theoretical approach to the tin-c-bond, tin-si-bond, tin-ge-bond, tin-sn-bond
|
Journal of physical chemistry |
Artículo | 1989 |
Vibrational spectra of stannane: harmonic force field, raman, and ir intensities from ab initio correlated wavefunctions
|
CHEMICAL PHYSICS |