List of works - Alejandro Ramirez-Solis

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.

scientific article published on June 2006

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

scientific article published on 04 November 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

scientific article published on 01 September 2009

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

scientific article published on 01 February 2004

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

scientific article

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

scientific article published on 7 March 2017

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

scientific article published on 9 February 2018

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

scientific article published on 01 September 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

scientific article published on 10 September 2013

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

scientific article published on 01 May 2014

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

scientific article published on 25 September 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

scientific article published on 01 August 2009

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

scientific article published on February 2017

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

scientific article published on 01 April 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.

scientific article published on 8 January 2013

Evolution of the 1 Sigma + radiative lifetime of copper halides

scientific article published on 01 February 1993

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

scientific article published on 04 October 2019

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

scientific article published on 26 November 2018

Multireference quantum Monte Carlo study of the O4 molecule

scientific article published on 10 October 2007

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

scientific article published on 30 March 2007

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

scientific article

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

scientific article published in September 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

scientific article published on 18 February 2010

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

scientific article

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

scientific article published on 02 June 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 ⬇️

scientific article published on 03 November 2014

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

scientific article published on 01 March 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.

scientific article published in January 2006

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

scientific article published on 01 March 2002

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

scientific article published on 01 January 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

scientific article published on 27 February 2015

List of works by Alejandro Ramirez-Solis

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