Lista de obras - Gábor Czakó - Dominio Público Uruguay

A practical method to avoid zero-point leak in molecular dynamics calculations: application to the water dimer

artículo científico publicado en 2010

Ab-Initio-Based Potential Energy Surfaces for Complex Molecules and Molecular Complexes

artículo científico publicado en 2010

Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4-->HF+CH3 reaction

artículo científico publicado en 2009

Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Br(2P, 2P3/2) + CH4 → HBr + CH3 reaction ⬇️

artículo científico publicado el 7 de abril de 2013

Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Cl(2P, 2P(3/2) + CH4 → HCl + CH3 and H + CH3Cl reactions

artículo científico publicado en 2012

Accurate ab initio potential energy surface, thermochemistry, and dynamics of the F(-) + CH3F SN2 and proton-abstraction reactions

artículo científico publicado en 2015

Accurate ab initio structure, dissociation energy, and vibrational spectroscopy of the F(-)-CH4 anion complex

artículo científico publicado en 2008

Adiabatic Jacobi corrections for H2+-like systems.

artículo científico publicado en 2007

Adiabatic Jacobi corrections on the vibrational energy levels of H2(+) isotopologues

artículo científico publicado en 2009

An ab initio spin-orbit-corrected potential energy surface and dynamics for the F + CH4 and F + CHD3 reactions

artículo científico publicado en 2011

Anchoring the Absolute Proton Affinity Scale

artículo científico publicado en 2008

Assigning quantum labels to variationally computed rotational-vibrational eigenstates of polyatomic molecules

artículo científico publicado en 2010

Automating the Development of High-Dimensional Reactive Potential Energy Surfaces with the robosurfer Program System

artículo científico publicado en 2020

Benchmark ab initio potential energy surface mapping of the F + CH3NH2 reaction

scientific article published in 2022

Benchmark Ab Initio Characterization of the Abstraction and Substitution Pathways of the Cl + CH3CN Reaction

artículo científico publicado en 2022

Benchmark ab Initio Characterization of the Complex Potential Energy Surface of the Cl- + CH3I Reaction

artículo científico publicado en 2017

Benchmark ab Initio Characterization of the Complex Potential Energy Surface of the F- + CH3CH2Cl Reaction

artículo científico publicado en 2017

Benchmark ab Initio Characterization of the Complex Potential Energy Surfaces of the X- + NH2Y [X, Y = F, Cl, Br, I] Reactions

artículo científico publicado en 2018

Benchmark ab Initio Characterization of the Inversion and Retention Pathways of the OH- + CH3Y [Y = F, Cl, Br, I] SN2 Reactions

artículo científico publicado en 2018

Benchmark ab initio characterization of the abstraction and substitution pathways of the OH + CH4/C2H6 reactions

artículo científico publicado en 2020

Benchmark ab initio proton affinity and gas‐phase basicity of α‐alanine based on coupled‐cluster theory and statistical mechanics

artículo científico publicado en 2021

CH stretching excitation steers the F atom to the CD bond in the F + CHD3 reaction

artículo científico publicado en 2009

Communication: Experimental and theoretical investigations of the effects of the reactant bending excitations in the F + CHD3 reaction

artículo científico publicado en 2010

Communication: direct comparison between theory and experiment for correlated angular and product-state distributions of the ground-state and stretching-excited O((3)P) + CH4 reactions.

artículo científico publicado en 2014

Communication: probing the entrance channels of the X+CH4→HX+CH3 (X = F, Cl, Br, I) reactions via photodetachment of X(-)-CH4

scientific article published on 01 May 2011

Communication: quasiclassical trajectory calculations of correlated product-state distributions for the dissociation of (H2O)2 and (D2O)2.

artículo científico publicado en 2011

Conformers of dehydrogenated glycine isomers

artículo científico publicado en 2020

Correlated Dynamics of the O((3)P) + CHD3(v=0) Reaction: A Joint Crossed-Beam and Quasiclassical Trajectory Study

scientific article published on 11 December 2014

Deciphering Front-Side Complex Formation in SN2 Reactions via Dynamics Mapping.

artículo científico publicado en 2017

Detailed benchmark ab initio mapping of the potential energy surfaces of the X + C2H6 [X = F, Cl, Br, I] reactions

artículo científico publicado en 2018

Direct mapping of the angle-dependent barrier to reaction for Cl + CHD3 using polarized scattering data.

artículo científico publicado en 2017

Does the Cl + CH4 → H + CH3Cl Reaction Proceed via Walden Inversion?

artículo científico publicado en 2017

Double-inversion mechanisms of the X⁻ + CH₃Y [X,Y = F, Cl, Br, I] SN2 reactions

artículo científico publicado en 2015

Dynamics and Novel Mechanisms of SN2 Reactions on ab Initio Analytical Potential Energy Surfaces.

artículo científico publicado en 2017

Dynamics of the O(3P) + CHD3(vCH = 0,1) reactions on an accurate ab initio potential energy surface

artículo científico publicado en 2012

Dynamics of the reaction of methane with chlorine atom on an accurate potential energy surface

artículo científico publicado en 2011

Effects of the Level of Electronic Structure Theory on the Dynamics of the F- + CH3I Reaction

scientific article published on 26 March 2018

Exact quantum dynamics background of dispersion interactions: case study for CH4·Ar in full (12) dimensions

artículo científico publicado en 2020

Experimental and theoretical investigations of energy transfer and hydrogen-bond breaking in small water and HCl clusters

artículo científico publicado en 2014

Experimental and theoretical investigations of energy transfer and hydrogen-bond breaking in the water dimer

artículo científico publicado en 2012

Finite basis representations with nondirect product basis functions having structure similar to that of spherical harmonics

artículo científico publicado en 2006

Gaussian binning of the vibrational distributions for the Cl + CH4(v(4/2) = 0, 1) → H + CH3Cl(n(1)n(2)n(3)n(4)n(5)n(6)) reactions

artículo científico publicado en 2012

High-Level-Optimized Stationary Points for the F-(H2O) + CH3I System: Proposing a New Water-Induced Double-Inversion Pathway

scientific article published on 03 January 2019

High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

artículo científico publicado en 2011

High-level ab initio potential energy surface and dynamics of the F- + CH3I SN2 and proton-transfer reactions.

artículo científico publicado en 2017

Influence of the leaving group on the dynamics of a gas-phase SN2 reaction

artículo científico publicado en 2015

Mode Selectivity for a "Central" Barrier Reaction: Eight-Dimensional Quantum Studies of the O((3)P) + CH4 → OH + CH3 Reaction on an Ab Initio Potential Energy Surface

artículo científico publicado en 2012

Mode-Specific Quasiclassical Dynamics of the F + CHI S2 and Proton-Transfer Reactions

scientific article published on 04 October 2018

Mode-Specific SN2 Reaction Dynamics.

artículo científico publicado en 2016

Mode-specific multi-channel dynamics of the F- + CHD2Cl reaction on a global ab initio potential energy surface

artículo científico publicado en 2016

On equilibrium structures of the water molecule

article published in 2005

On the choice of the ab initio level of theory for potential energy surface developments

artículo científico publicado en 2014

On the development of a gold-standard potential energy surface for the OH- + CH3I reaction

artículo científico publicado en 2020

On the efficiency of treating singularities in triatomic variational vibrational computations. The vibrational states of H(+)3 up to dissociation.

artículo científico publicado en 2010

Pathways for the OH + Cl2 → HOCl + Cl and HOCl + Cl → HCl + ClO Reactions

artículo científico publicado en 2015

Quantum dynamics study of the F + CH4 → HF + CH3 reaction on an ab initio potential energy surface

artículo científico publicado en 2013

Quasiclassical trajectory calculations of correlated product distributions for the F + CHD3(v1 = 0, 1) reactions using an ab initio potential energy surface

artículo científico publicado en 2009

Quasiclassical trajectory studies of the O(3P) + CX4(vk = 0, 1) → OXv + CX3(n1n2n3n4) [X = H and D] reactions on an ab initio potential energy surface

artículo científico publicado en 2013

Quasiclassical trajectory study of the rotational mode specificity in the O((3)P) + CHD3(v1 = 0, 1, JK) → OH + CD3 reactions

artículo científico publicado en 2014

Reaction dynamics of methane with F, O, Cl, and Br on ab initio potential energy surfaces

artículo científico

Reduced-Dimensional Quantum Computations for the Rotational–Vibrational Dynamics of F––CH4 and F––CH2D2 ⬇️

artículo científico publicado el 5 de marzo de 2013

Rethinking the X- + CH3Y [X = OH, SH, CN, NH2, PH2; Y = F, Cl, Br, I] SN2 reactions

scientific article published on 28 March 2019

Revealing a double-inversion mechanism for the F⁻+CH₃Cl SN2 reaction.

artículo científico publicado en 2015

Rotational Mode Specificity in the F(-) + CH3Y [Y = F and Cl] SN2 Reactions

scientific article published on 21 August 2015

Rotational Mode Specificity in the F- + CH3I(v = 0, JK) SN2 and Proton-Transfer Reactions

scientific article published on 14 October 2020

Rotational mode specificity in the Cl + CHD3 → HCl + CD3 reaction

artículo científico publicado en 2014

SN2 Reactions with an Ambident Nucleophile: A Benchmark Ab Initio Study of the CN– + CH3Y [Y = F, Cl, Br, and I] Systems

artículo científico publicado en 2022

Stretching vibration is a spectator in nucleophilic substitution.

artículo científico publicado en 2018

Surprising quenching of the spin-orbit interaction significantly diminishes H2O···X [X = F, Cl, Br, I] dissociation energies

artículo científico publicado en 2014

Temperature-dependent, effective structures of the 14NH3 and 14ND3 molecules.

artículo científico publicado en 2012

The fourth age of quantum chemistry: molecules in motion.

artículo científico publicado en 2011

Theoretical Study of the Validity of the Polanyi Rules for the Late-Barrier Cl + CHD3 Reaction

artículo científico publicado en 2012

Toward black-box-type full- and reduced-dimensional variational (ro)vibrational computations.

artículo científico publicado en 2009

Treating singularities present in the Sutcliffe-Tennyson vibrational Hamiltonian in orthogonal internal coordinates.

artículo científico publicado en 2005

Uncovering the role of the stationary points in the dynamics of the F- + CH3I reaction

scientific article published on 08 January 2019

Use of a nondirect-product basis for treating singularities in triatomic rotational-vibrational calculations

artículo científico publicado en 2007

Vibrational energy levels with arbitrary potentials using the Eckart-Watson Hamiltonians and the discrete variable representation

artículo científico publicado en 2007

Lista de obras de Gábor Czakó

A practical method to avoid zero-point leak in molecular dynamics calculations: application to the water dimer

Ab-Initio-Based Potential Energy Surfaces for Complex Molecules and Molecular Complexes

Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4-->HF+CH3 reaction

Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Br(2P, 2P3/2) + CH4 → HBr + CH3 reaction ⬇️

Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Cl(2P, 2P(3/2) + CH4 → HCl + CH3 and H + CH3Cl reactions

Accurate ab initio potential energy surface, thermochemistry, and dynamics of the F(-) + CH3F SN2 and proton-abstraction reactions

Accurate ab initio structure, dissociation energy, and vibrational spectroscopy of the F(-)-CH4 anion complex

Adiabatic Jacobi corrections for H2+-like systems.

Adiabatic Jacobi corrections on the vibrational energy levels of H2(+) isotopologues

An ab initio spin-orbit-corrected potential energy surface and dynamics for the F + CH4 and F + CHD3 reactions

Anchoring the Absolute Proton Affinity Scale

Assigning quantum labels to variationally computed rotational-vibrational eigenstates of polyatomic molecules

Automating the Development of High-Dimensional Reactive Potential Energy Surfaces with the robosurfer Program System

Benchmark <i>ab initio</i> potential energy surface mapping of the F + CH<sub>3</sub>NH<sub>2</sub> reaction

Benchmark Ab Initio Characterization of the Abstraction and Substitution Pathways of the Cl + CH<sub>3</sub>CN Reaction

Benchmark ab Initio Characterization of the Complex Potential Energy Surface of the Cl- + CH3I Reaction

Benchmark ab Initio Characterization of the Complex Potential Energy Surface of the F- + CH3CH2Cl Reaction

Benchmark ab Initio Characterization of the Complex Potential Energy Surfaces of the X- + NH2Y [X, Y = F, Cl, Br, I] Reactions

Benchmark ab Initio Characterization of the Inversion and Retention Pathways of the OH- + CH3Y [Y = F, Cl, Br, I] SN2 Reactions

Benchmark ab initio characterization of the abstraction and substitution pathways of the OH + CH4/C2H6 reactions

Benchmark ab initio proton affinity and gas‐phase basicity of α‐alanine based on coupled‐cluster theory and statistical mechanics

CH stretching excitation steers the F atom to the CD bond in the F + CHD3 reaction

Communication: Experimental and theoretical investigations of the effects of the reactant bending excitations in the F + CHD3 reaction

Communication: direct comparison between theory and experiment for correlated angular and product-state distributions of the ground-state and stretching-excited O((3)P) + CH4 reactions.

Communication: probing the entrance channels of the X+CH4→HX+CH3 (X = F, Cl, Br, I) reactions via photodetachment of X(-)-CH4

Communication: quasiclassical trajectory calculations of correlated product-state distributions for the dissociation of (H2O)2 and (D2O)2.

Conformers of dehydrogenated glycine isomers

Correlated Dynamics of the O((3)P) + CHD3(v=0) Reaction: A Joint Crossed-Beam and Quasiclassical Trajectory Study

Deciphering Front-Side Complex Formation in SN2 Reactions via Dynamics Mapping.

Detailed benchmark ab initio mapping of the potential energy surfaces of the X + C2H6 [X = F, Cl, Br, I] reactions

Direct mapping of the angle-dependent barrier to reaction for Cl + CHD3 using polarized scattering data.

Does the Cl + CH4 → H + CH3Cl Reaction Proceed via Walden Inversion?

Double-inversion mechanisms of the X⁻ + CH₃Y [X,Y = F, Cl, Br, I] SN2 reactions

Dynamics and Novel Mechanisms of SN2 Reactions on ab Initio Analytical Potential Energy Surfaces.

Dynamics of the O(3P) + CHD3(vCH = 0,1) reactions on an accurate ab initio potential energy surface

Dynamics of the reaction of methane with chlorine atom on an accurate potential energy surface

Effects of the Level of Electronic Structure Theory on the Dynamics of the F- + CH3I Reaction

Exact quantum dynamics background of dispersion interactions: case study for CH4·Ar in full (12) dimensions

Experimental and theoretical investigations of energy transfer and hydrogen-bond breaking in small water and HCl clusters

Experimental and theoretical investigations of energy transfer and hydrogen-bond breaking in the water dimer

Finite basis representations with nondirect product basis functions having structure similar to that of spherical harmonics

Gaussian binning of the vibrational distributions for the Cl + CH4(v(4/2) = 0, 1) → H + CH3Cl(n(1)n(2)n(3)n(4)n(5)n(6)) reactions

High-Level-Optimized Stationary Points for the F-(H2O) + CH3I System: Proposing a New Water-Induced Double-Inversion Pathway

High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

High-level ab initio potential energy surface and dynamics of the F- + CH3I SN2 and proton-transfer reactions.

Influence of the leaving group on the dynamics of a gas-phase SN2 reaction

Mode Selectivity for a "Central" Barrier Reaction: Eight-Dimensional Quantum Studies of the O((3)P) + CH4 → OH + CH3 Reaction on an Ab Initio Potential Energy Surface

Mode-Specific Quasiclassical Dynamics of the F + CHI S2 and Proton-Transfer Reactions

Mode-Specific SN2 Reaction Dynamics.

Mode-specific multi-channel dynamics of the F- + CHD2Cl reaction on a global ab initio potential energy surface

On equilibrium structures of the water molecule

On the choice of the ab initio level of theory for potential energy surface developments

On the development of a gold-standard potential energy surface for the OH- + CH3I reaction

On the efficiency of treating singularities in triatomic variational vibrational computations. The vibrational states of H(+)3 up to dissociation.

Pathways for the OH + Cl2 → HOCl + Cl and HOCl + Cl → HCl + ClO Reactions

Quantum dynamics study of the F + CH4 → HF + CH3 reaction on an ab initio potential energy surface

Quasiclassical trajectory calculations of correlated product distributions for the F + CHD3(v1 = 0, 1) reactions using an ab initio potential energy surface

Quasiclassical trajectory studies of the O(3P) + CX4(vk = 0, 1) → OXv + CX3(n1n2n3n4) [X = H and D] reactions on an ab initio potential energy surface

Quasiclassical trajectory study of the rotational mode specificity in the O((3)P) + CHD3(v1 = 0, 1, JK) → OH + CD3 reactions

Reaction dynamics of methane with F, O, Cl, and Br on ab initio potential energy surfaces

Reduced-Dimensional Quantum Computations for the Rotational–Vibrational Dynamics of F––CH4 and F––CH2D2 ⬇️

Rethinking the X- + CH3Y [X = OH, SH, CN, NH2, PH2; Y = F, Cl, Br, I] SN2 reactions

Revealing a double-inversion mechanism for the F⁻+CH₃Cl SN2 reaction.

Rotational Mode Specificity in the F(-) + CH3Y [Y = F and Cl] SN2 Reactions

Rotational Mode Specificity in the F- + CH3I(v = 0, JK) SN2 and Proton-Transfer Reactions

Rotational mode specificity in the Cl + CHD3 → HCl + CD3 reaction

S<sub>N</sub>2 Reactions with an Ambident Nucleophile: A Benchmark Ab Initio Study of the CN<sup>–</sup> + CH<sub>3</sub>Y [Y = F, Cl, Br, and I] Systems

Stretching vibration is a spectator in nucleophilic substitution.

Surprising quenching of the spin-orbit interaction significantly diminishes H2O···X [X = F, Cl, Br, I] dissociation energies

Temperature-dependent, effective structures of the 14NH3 and 14ND3 molecules.

The fourth age of quantum chemistry: molecules in motion.

Theoretical Study of the Validity of the Polanyi Rules for the Late-Barrier Cl + CHD3 Reaction

Toward black-box-type full- and reduced-dimensional variational (ro)vibrational computations.

Treating singularities present in the Sutcliffe-Tennyson vibrational Hamiltonian in orthogonal internal coordinates.

Uncovering the role of the stationary points in the dynamics of the F- + CH3I reaction

Use of a nondirect-product basis for treating singularities in triatomic rotational-vibrational calculations

Vibrational energy levels with arbitrary potentials using the Eckart-Watson Hamiltonians and the discrete variable representation