Lista de obras -

A new nonsymmetric as (OH)3 species. Comparison with the known C3 species and themochemistry at the HF, DFT(B3LYP), MP2, MP4, and CCSD(T) levels of theory.

artículo científico publicado en 2006

Ab initio molecular dynamics studies of tetrasulfur. Dynamics coupling the C2v open and D2h closed forms of S4

artículo científico publicado en 2010

Ab initio study of the spectroscopy of AgBr: a CASSCF + Averaged Coupled Pair Functional approach to the lowest excited states including spin-orbit couplings

artículo científico publicado en 2009

Ab initio study on the spectroscopy of CuCl2. I. Benchmark calculations on the X2Pig - 2Sigmag+ transition

artículo científico publicado en 2004

Ab initio study on the spectroscopy of CuCl2. II. Benchmark calculations on the X2Pi g-C2Deltag and X2Pi g-D2Deltag transitions.

artículo científico publicado en 2005

Aqueous Solvation of SmI2: A Born-Oppenheimer Molecular Dynamics Density Functional Theory Cluster Approach

artículo científico publicado en 2017

Aqueous Solvation of SmI3: A Born-Oppenheimer Molecular Dynamics Density Functional Theory Cluster Approach

artículo científico publicado en 2018

Aqueous solvation of As(OH)3: a Monte Carlo study with flexible polarizable classical interaction potentials

artículo científico publicado en 2010

Aqueous solvation of Hg(OH)2: energetic and dynamical density functional theory studies of the Hg(OH)2-(H2O)n (n = 1-24) structures

artículo científico publicado en 2013

Aqueous solvation of HgClOH. Stepwise DFT solvation and Born-Oppenheimer molecular dynamics studies of the HgClOH-(H2O)24 complex

artículo científico publicado en 2014

Bi- and tridentate stannylphosphines and their coordination to low-valent platinum

artículo científico publicado en 2019

Bond breaking and bond making in tetraoxygen: analysis of the O2(X3Sigma(g)-) + O2(X3Sigma(g)-) <==> O4 reaction using the electron pair localization function

artículo científico publicado en 2009

Born-Oppenheimer molecular dynamics studies of Pb(ii) micro hydrated gas phase clusters

artículo científico

Comparative studies of the spectroscopy of CuCl2: DFT versus standard ab initio approaches

artículo científico publicado en 2005

Cyclic allenes or diradicals in the cyclization reactions of dienynes generated by photolysis of alkynylcyclohexadienones

scientific article published on 01 August 2000

Electronic charge density analysis of Li-doped polyacetylene: molecular vs periodic descriptions and nature of Li-to-chain bonding.

artículo científico publicado en 2013

Evolution of the 1 Sigma + radiative lifetime of copper halides

artículo científico publicado en 1993

Experimental and Theoretical Studies on the Aqueous Solvation and Reactivity of SmCl2 and Comparison with SmBr2 and SmI2

artículo científico publicado en 2019

Experimental and Theoretical Studies on the Implications of Halide Dependent Aqueous Solvation of Sm(II)

artículo científico publicado en 2018

Multireference quantum Monte Carlo study of the O4 molecule

artículo científico publicado en 2007

New nonsymmetric P(OH)3 species. Comparison with the C3 isomer and themochemistry at the DFT, MP2, and CCSD(T) levels of theory

artículo científico publicado en 2007

On the performance of local, semilocal, and nonlocal exchange-correlation functionals on transition metal molecules.

artículo científico publicado en 2007

On the stability of Be3: a benchmark complete active space self-consistent field + averaged quadratic coupled cluster study.

artículo científico publicado en 2011

Periodic Hartree-Fock and density functional theory calculations for Li-doped polyacetylene chains

scientific article published on 01 June 2006

Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms

artículo científico publicado en 2010

Periodic density functional theory studies of Li-doped polythiophene: dependence of electronic and structural properties on dopant concentration.

artículo científico publicado en 2009

Proton donor effects on the reactivity of SmI2. Experimental and theoretical studies on methanol solvation vs. aqueous solvation

artículo científico publicado en 2020

Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule ⬇️

artículo científico publicado en 2014

Stability of Cu3: A variational and perturbational configuration-interaction study

artículo científico publicado en 1987

Symmetric dissociation of the water molecule with truncation energy error. A benchmark study

scientific article published on 01 February 2019

Systematic ab initio calculations on the energetics and stability of covalent O4

scientific article published on 01 June 2004

The electronic spectrum of AgCl2: ab initio benchmark versus density-functional theory calculations on the lowest ligand-field states including spin-orbit effects.

artículo científico publicado en 2006

The nature of superacid electrophilic species in HF/SbF(5): a density functional theory study

artículo científico publicado en 2002

Theoretical study of the aqueous solvation of HgCl2: Monte Carlo simulations using second-order Moller-Plesset-derived flexible polarizable interaction potentials

artículo científico publicado en 2012

Theoretical study of the solvation of HgCl2, HgClOH, Hg(OH)2 and HgCl3−: a density functional theory cluster approach

scientific article published on 22 August 2011

Towards accurate all-electron quantum Monte Carlo calculations of transition-metal systems: spectroscopy of the copper atom

scientific article published on 01 September 2005

Understanding the ε and ζ High-Pressure Solid Phases of Oxygen. Systematic Periodic Density Functional Theory Studies Using Localized Atomic Basis

artículo científico publicado en 2015

Lista de obras de

A new nonsymmetric as (OH)3 species. Comparison with the known C3 species and themochemistry at the HF, DFT(B3LYP), MP2, MP4, and CCSD(T) levels of theory.

Ab initio molecular dynamics studies of tetrasulfur. Dynamics coupling the C2v open and D2h closed forms of S4

Ab initio study of the spectroscopy of AgBr: a CASSCF + Averaged Coupled Pair Functional approach to the lowest excited states including spin-orbit couplings

Ab initio study on the spectroscopy of CuCl2. I. Benchmark calculations on the X2Pig - 2Sigmag+ transition

Ab initio study on the spectroscopy of CuCl2. II. Benchmark calculations on the X2Pi g-C2Deltag and X2Pi g-D2Deltag transitions.

Aqueous Solvation of SmI2: A Born-Oppenheimer Molecular Dynamics Density Functional Theory Cluster Approach

Aqueous Solvation of SmI3: A Born-Oppenheimer Molecular Dynamics Density Functional Theory Cluster Approach

Aqueous solvation of As(OH)3: a Monte Carlo study with flexible polarizable classical interaction potentials

Aqueous solvation of Hg(OH)2: energetic and dynamical density functional theory studies of the Hg(OH)2-(H2O)n (n = 1-24) structures

Aqueous solvation of HgClOH. Stepwise DFT solvation and Born-Oppenheimer molecular dynamics studies of the HgClOH-(H2O)24 complex

Bi- and tridentate stannylphosphines and their coordination to low-valent platinum

Bond breaking and bond making in tetraoxygen: analysis of the O2(X3Sigma(g)-) + O2(X3Sigma(g)-) <==> O4 reaction using the electron pair localization function

Born-Oppenheimer molecular dynamics studies of Pb(ii) micro hydrated gas phase clusters

Comparative studies of the spectroscopy of CuCl2: DFT versus standard ab initio approaches

Cyclic allenes or diradicals in the cyclization reactions of dienynes generated by photolysis of alkynylcyclohexadienones

Electronic charge density analysis of Li-doped polyacetylene: molecular vs periodic descriptions and nature of Li-to-chain bonding.

Evolution of the 1 Sigma + radiative lifetime of copper halides

Experimental and Theoretical Studies on the Aqueous Solvation and Reactivity of SmCl2 and Comparison with SmBr2 and SmI2

Experimental and Theoretical Studies on the Implications of Halide Dependent Aqueous Solvation of Sm(II)

Multireference quantum Monte Carlo study of the O4 molecule

New nonsymmetric P(OH)3 species. Comparison with the C3 isomer and themochemistry at the DFT, MP2, and CCSD(T) levels of theory

On the performance of local, semilocal, and nonlocal exchange-correlation functionals on transition metal molecules.

On the stability of Be3: a benchmark complete active space self-consistent field + averaged quadratic coupled cluster study.

Periodic Hartree-Fock and density functional theory calculations for Li-doped polyacetylene chains

Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms

Periodic density functional theory studies of Li-doped polythiophene: dependence of electronic and structural properties on dopant concentration.

Proton donor effects on the reactivity of SmI2. Experimental and theoretical studies on methanol solvation vs. aqueous solvation

Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule ⬇️

Stability of Cu3: A variational and perturbational configuration-interaction study

Symmetric dissociation of the water molecule with truncation energy error. A benchmark study

Systematic ab initio calculations on the energetics and stability of covalent O4

The electronic spectrum of AgCl2: ab initio benchmark versus density-functional theory calculations on the lowest ligand-field states including spin-orbit effects.

The nature of superacid electrophilic species in HF/SbF(5): a density functional theory study

Theoretical study of the aqueous solvation of HgCl2: Monte Carlo simulations using second-order Moller-Plesset-derived flexible polarizable interaction potentials

Theoretical study of the solvation of HgCl2, HgClOH, Hg(OH)2 and HgCl3−: a density functional theory cluster approach

Towards accurate all-electron quantum Monte Carlo calculations of transition-metal systems: spectroscopy of the copper atom

Understanding the ε and ζ High-Pressure Solid Phases of Oxygen. Systematic Periodic Density Functional Theory Studies Using Localized Atomic Basis