Lista de obras -

A convenient and quantitative route to Sn(IV)-M [M = Ti(IV), Nb(V), Ta(V)] heterobimetallic precursors for dense mixed-metal oxide ceramics.

artículo científico publicado en 2015

A mean-field self-interaction correction in density functional theory: implementation and validation for molecules

A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails

artículo científico publicado en 2013

A quantum chemistry investigation on the structure of lanthanide triflates Ln(OTf)3 where Ln = La, Ce, Nd, Eu, Gd, Er, Yb and Lu

artículo científico publicado en 2010

A statistical thermodynamics view of electron density polarisation: application to chemical selectivity

artículo científico publicado en 2020

Absorption and emission spectroscopy of matrix-isolated benzo[g,h,i]perylene: An experimental and theoretical study for astrochemical applications

Application of the electron density force to chemical reactivity

artículo científico publicado en 2011

Assessing the performances of some recently proposed density functionals for the description of organometallic structures

Assessment of several hybrid DFT functionals for the evaluation of bond length alternation of increasingly long oligomers

artículo científico publicado en 2006

Assessment of the exchange-correlation functionals for the physical description of spin transition phenomena by density functional theory methods: all the same?

scientific article published on 01 January 2007

Assessment of theoretical prediction of the NMR shielding tensor of 195PtClxBr(6-x)(2-) complexes by DFT calculations: experimental and computational results

artículo científico publicado en 2005

Calculation of ionization potentials of small molecules: a comparative study of different methods.

artículo científico publicado en 2005

Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential.

artículo científico publicado en 2009

Combined QTAIM and ETS-NOCV investigation of the interactions in ClM[PhB(NBu)] complexes with M = Si & Ge (n = 0), As & Sb (n = 1), Te & Po (n = 2)

scientific article published on 29 October 2018

Comparison of theoretical approaches for computing the bond length alternation of polymethineimine

Crystal-to-crystal transformations in heterometallic yttrium(III)-copper(I) iodide derivatives in a confined solvent-free environment: influence of solvated yttrium cations on the nuclearity and dimensionality of iodocuprate clusters.

artículo científico publicado en 2007

DFT study of the fragmentation mechanism of uracil RNA base.

artículo científico publicado en 2012

Dedication: Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday

artículo científico publicado en 2022

Density functional estimations of Heisenberg exchange constants in oligonuclear magnetic compounds: Assessment of density functional theory versus ab initio.

artículo científico publicado en 2009

Description ofCarbo-oxocarbons and Assessment of Exchange-Correlation Functionals for the DFT Description ofCarbo-mers

artículo científico publicado en 2007

Discrimination of sigma-bond metathesis pathways in H/D exchange reactions on [(identical to SiO)3Zr-H]: a density functional theory study

artículo científico publicado en 2003

Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew’s Ladder of Density-Functional Approximations

artículo científico publicado en 2021

Electronic Structure and Photoluminescence Properties of Eu(η9-C9H9)2

scientific article published on 17 December 2019

Electronic structure of BN-aromatics: Choice of reliable computational tools.

artículo científico publicado en 2017

Energetic Properties of Rocket Propellants Evaluated through the Computational Determination of Heats of Formation of Nitrogen-Rich Compounds

artículo científico publicado en 2016

Epimerase activity of the human 11beta-hydroxysteroid dehydrogenase type 1 on 7-hydroxylated C19-steroids

artículo científico publicado en 2009

Evaluation of the carbene hydride mechanism in the carbon-carbon bond formation process of alkane metathesis through a DFT study

artículo científico publicado en 2008

Exchange coupling of paramagnetic ions in a polyoxometalate matrix: density functional study of diiron(III) substituted gamma-silicotungstates

artículo científico publicado en 2004

Fluorine substituent effect on the stereochemistry of catalyzed and non-catalyzed Diels-Alder reactions. The case of R-butenone with cyclopentadiene: a computational assessment of the mechanism

artículo científico publicado en 2018

Fragmentation mechanisms of cytosine, adenine and guanine ionized bases.

artículo científico publicado en 2015

From CO2 to dimethyl carbonate with dialkyldimethoxystannanes: the key role of monomeric species

artículo científico publicado en 2010

From discrete [Y(DMF)8][Cu4(mu3-I)2(mu-I)3I2] ion pairs to extended [Y(DMF)6(H2O)2][Cu7(mu4-I)3(mu3-I)2(mu-I)4(I)]1infinity and [Y(DMF)6(H2O)3][Cu(I)7Cu(II)2(mu3-I)8(mu-I)6]2infinity arrays by H-bond templating in a confined solvent-free environment

artículo científico publicado en 2006

Generalized gradient exchange functionals based on the gradient-regulated connection: a new member of the TCA family

Insertion reaction of carbon dioxide into Sn–OR bond. Synthesis, structure and DFT calculations of di- and tetranuclear isopropylcarbonato tin(iv) complexes

artículo científico publicado en 2006

Insights into the chemical meanings of the reaction electronic flux

Interaction of lead atom with atmospheric dioxygen and ozone: quantic study of the structure and the stability of resulting Pb(On) (n=1,2,3) compounds

scientific article published on 01 April 2005

Interaction of lead atom with atmospheric hydroxyl radical. An ab initio and density functional theory study of the resulting complexes PbOH and HPbO.

artículo científico publicado en 2004

Intramolecular interactions along the reaction path of keto–enol tautomerism: Fukui functions as local softnesses and charges as local hardnesses

Investigation of electron density changes at the onset of a chemical reaction using the state-specific dual descriptor from conceptual density functional theory

artículo científico publicado en 2015

Is hyper-hardness more chemically relevant than expected?

artículo científico publicado en 2013

Minimum electrophilicity principle: an analysis based upon the variation of both chemical potential and absolute hardness

artículo científico publicado en 2009

Nine questions on energy decomposition analysis

scientific article published on 28 June 2019

On the mechanism of hydrogen transfer in the HSCH(O) <--> (S)CHOH and HSNO <--> SNOH reactions

artículo científico publicado en 2005

Oxo iron(iv) as an oxidative active intermediate of p-chlorophenol in the Fenton reaction: a DFT study ⬇️

artículo científico publicado el 9 de febrero de 2012

Photocatalytic Degradation of Diuron: Experimental Analyses and Simulation of HO° Radical Attacks by Density Functional Theory Calculations

scientific article published on 01 June 2009

Preface

Proton Migration in Clusters Consisting of Protonated Pyridine Solvated by Water Molecules

artículo científico publicado en 2015

Revisiting electroaccepting and electrodonating powers: proposals for local electrophilicity and local nucleophilicity descriptors

artículo científico publicado en 2014

Second-Order Møller−Plesset Evaluation of the Bond Length Alternation of Several Series of Linear Oligomers

Self-interaction error in density functional theory: a mean-field correction for molecules and large systems

Solution vs. gas phase relative stability of the choline/acetylcholine cavitand complexes

scientific article published on 01 February 2015

Solvent database and in silico classification: A new methodology for solvent substitution and its application for microencapsulation process.

artículo científico publicado en 2016

Structural and electronic analysis of lanthanide complexes: reactivity may not necessarily be independent of the identity of the lanthanide atom--a DFT study

artículo científico publicado en 2006

Structural effects in octahedral carbonyl complexes: an atoms-in-molecules study

Study of prepolymerization complex formation in the synthesis of steroid-based molecularly imprinted polymers

artículo científico publicado en 2012

Substituent Effect on the Himbert Intramolecular Arene/Allene Diels-Alder Reaction: NBO Analysis and State Specific Dual Descriptors

scientific article published on 05 December 2019

Time-dependent density-functional theory for molecules and molecular solids

Towards the first theoretical scale of the trans effect in octahedral complexes

artículo científico publicado en 2016

Two-photon absorption strength: a new tool for the quantification of two-photon absorption

artículo científico publicado en 2006

Understanding Chemical Selectivity Through Well Selected Excited States

artículo científico publicado en 2019

Understanding Chemical Selectivity through Well Selected Excited States

artículo científico publicado en 2020

Unexpected Structure of a Helical N4 -Schiff-Base Zn(II) Complex and Its Demetallation: Experimental and Theoretical Studies

scientific article published on 20 September 2018

Use of the dual potential to rationalize the occurrence of some DNA lesions (pyrimidic dimers).

artículo científico publicado en 2011

Velocity of a Molecule Evaporated from a Water Nanodroplet: Maxwell-Boltzmann Statistics versus Non-Ergodic Events

artículo científico publicado en 2015

Vibronic Quasi-Free Rotation Effects in Biphenyl-Like Molecules. TD-DFT Study of Bifluorene

artículo científico publicado en 2007

Lista de obras de

A convenient and quantitative route to Sn(IV)-M [M = Ti(IV), Nb(V), Ta(V)] heterobimetallic precursors for dense mixed-metal oxide ceramics.

A mean-field self-interaction correction in density functional theory: implementation and validation for molecules

A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails

A quantum chemistry investigation on the structure of lanthanide triflates Ln(OTf)3 where Ln = La, Ce, Nd, Eu, Gd, Er, Yb and Lu

A statistical thermodynamics view of electron density polarisation: application to chemical selectivity

Absorption and emission spectroscopy of matrix-isolated benzo[g,h,i]perylene: An experimental and theoretical study for astrochemical applications

Application of the electron density force to chemical reactivity

Assessing the performances of some recently proposed density functionals for the description of organometallic structures

Assessment of several hybrid DFT functionals for the evaluation of bond length alternation of increasingly long oligomers

Assessment of the exchange-correlation functionals for the physical description of spin transition phenomena by density functional theory methods: all the same?

Assessment of theoretical prediction of the NMR shielding tensor of 195PtClxBr(6-x)(2-) complexes by DFT calculations: experimental and computational results

Calculation of ionization potentials of small molecules: a comparative study of different methods.

Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential.

Combined QTAIM and ETS-NOCV investigation of the interactions in ClM[PhB(NBu)] complexes with M = Si & Ge (n = 0), As & Sb (n = 1), Te & Po (n = 2)

Comparison of theoretical approaches for computing the bond length alternation of polymethineimine

Crystal-to-crystal transformations in heterometallic yttrium(III)-copper(I) iodide derivatives in a confined solvent-free environment: influence of solvated yttrium cations on the nuclearity and dimensionality of iodocuprate clusters.

DFT study of the fragmentation mechanism of uracil RNA base.

Dedication: Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday

Density functional estimations of Heisenberg exchange constants in oligonuclear magnetic compounds: Assessment of density functional theory versus ab initio.

Description ofCarbo-oxocarbons and Assessment of Exchange-Correlation Functionals for the DFT Description ofCarbo-mers

Discrimination of sigma-bond metathesis pathways in H/D exchange reactions on [(identical to SiO)3Zr-H]: a density functional theory study

Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew’s Ladder of Density-Functional Approximations

Electronic Structure and Photoluminescence Properties of Eu(η9-C9H9)2

Electronic structure of BN-aromatics: Choice of reliable computational tools.

Energetic Properties of Rocket Propellants Evaluated through the Computational Determination of Heats of Formation of Nitrogen-Rich Compounds

Epimerase activity of the human 11beta-hydroxysteroid dehydrogenase type 1 on 7-hydroxylated C19-steroids

Evaluation of the carbene hydride mechanism in the carbon-carbon bond formation process of alkane metathesis through a DFT study

Exchange coupling of paramagnetic ions in a polyoxometalate matrix: density functional study of diiron(III) substituted gamma-silicotungstates

Fluorine substituent effect on the stereochemistry of catalyzed and non-catalyzed Diels-Alder reactions. The case of R-butenone with cyclopentadiene: a computational assessment of the mechanism

Fragmentation mechanisms of cytosine, adenine and guanine ionized bases.

From CO2 to dimethyl carbonate with dialkyldimethoxystannanes: the key role of monomeric species

From discrete [Y(DMF)8][Cu4(mu3-I)2(mu-I)3I2] ion pairs to extended [Y(DMF)6(H2O)2][Cu7(mu4-I)3(mu3-I)2(mu-I)4(I)]1infinity and [Y(DMF)6(H2O)3][Cu(I)7Cu(II)2(mu3-I)8(mu-I)6]2infinity arrays by H-bond templating in a confined solvent-free environment

Generalized gradient exchange functionals based on the gradient-regulated connection: a new member of the TCA family

Insertion reaction of carbon dioxide into Sn–OR bond. Synthesis, structure and DFT calculations of di- and tetranuclear isopropylcarbonato tin(iv) complexes

Insights into the chemical meanings of the reaction electronic flux

Interaction of lead atom with atmospheric dioxygen and ozone: quantic study of the structure and the stability of resulting Pb(On) (n=1,2,3) compounds

Interaction of lead atom with atmospheric hydroxyl radical. An ab initio and density functional theory study of the resulting complexes PbOH and HPbO.

Intramolecular interactions along the reaction path of keto–enol tautomerism: Fukui functions as local softnesses and charges as local hardnesses

Investigation of electron density changes at the onset of a chemical reaction using the state-specific dual descriptor from conceptual density functional theory

Is hyper-hardness more chemically relevant than expected?

Minimum electrophilicity principle: an analysis based upon the variation of both chemical potential and absolute hardness

Nine questions on energy decomposition analysis

On the mechanism of hydrogen transfer in the HSCH(O) <--> (S)CHOH and HSNO <--> SNOH reactions

Oxo iron(iv) as an oxidative active intermediate of p-chlorophenol in the Fenton reaction: a DFT study ⬇️

Photocatalytic Degradation of Diuron: Experimental Analyses and Simulation of HO° Radical Attacks by Density Functional Theory Calculations

Preface

Proton Migration in Clusters Consisting of Protonated Pyridine Solvated by Water Molecules

Revisiting electroaccepting and electrodonating powers: proposals for local electrophilicity and local nucleophilicity descriptors

Second-Order Møller−Plesset Evaluation of the Bond Length Alternation of Several Series of Linear Oligomers

Self-interaction error in density functional theory: a mean-field correction for molecules and large systems

Solution vs. gas phase relative stability of the choline/acetylcholine cavitand complexes

Solvent database and in silico classification: A new methodology for solvent substitution and its application for microencapsulation process.

Structural and electronic analysis of lanthanide complexes: reactivity may not necessarily be independent of the identity of the lanthanide atom--a DFT study

Structural effects in octahedral carbonyl complexes: an atoms-in-molecules study

Study of prepolymerization complex formation in the synthesis of steroid-based molecularly imprinted polymers

Substituent Effect on the Himbert Intramolecular Arene/Allene Diels-Alder Reaction: NBO Analysis and State Specific Dual Descriptors

Time-dependent density-functional theory for molecules and molecular solids

Towards the first theoretical scale of the trans effect in octahedral complexes

Two-photon absorption strength: a new tool for the quantification of two-photon absorption

Understanding Chemical Selectivity Through Well Selected Excited States

Understanding Chemical Selectivity through Well Selected Excited States

Unexpected Structure of a Helical N4 -Schiff-Base Zn(II) Complex and Its Demetallation: Experimental and Theoretical Studies

Use of the dual potential to rationalize the occurrence of some DNA lesions (pyrimidic dimers).

Velocity of a Molecule Evaporated from a Water Nanodroplet: Maxwell-Boltzmann Statistics versus Non-Ergodic Events

Vibronic Quasi-Free Rotation Effects in Biphenyl-Like Molecules. TD-DFT Study of Bifluorene