List of works - Gábor Czakó

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

scientific article published in April 2010

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

scientific article published on 3 June 2010

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

scientific article published in February 2009

Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Br(2P, 2P(3∕2)) + CH4 → HBr + CH3 reaction

scientific article published in April 2013

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

scientific article published in January 2012

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

scientific article published on 01 June 2015

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

scientific article published on 24 July 2008

Adiabatic Jacobi corrections for H2+-like systems.

scientific article published in January 2007

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

scientific article published on 01 April 2009

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

scientific article published on 11 February 2011

Anchoring the Absolute Proton Affinity Scale

scientific article published on August 2008

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

scientific article published on 01 July 2010

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

scientific article published on 02 January 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

scientific article published in 2022

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

scientific article published on 10 July 2017

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

scientific article published on 24 March 2017

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

scientific article published on 23 January 2018

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

scientific article published on 21 June 2018

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

scientific article published on 29 June 2020

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

scientific article published on 22 October 2021

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

scientific article published in December 2009

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

scientific article published in October 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.

scientific article

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.

scientific article published in October 2011

Conformers of dehydrogenated glycine isomers

scientific article published on 24 June 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.

scientific article

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

scientific article published on 01 December 2018

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

scientific article published on 11 September 2017

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

scientific article published on 21 November 2017

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

scientific article published on 13 March 2015

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

scientific article published on 6 October 2017

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

scientific article

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

scientific article published in October 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

scientific article published on 20 January 2020

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

scientific article published on 29 July 2014

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

scientific article published on 6 September 2012

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

scientific article

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

scientific article published on 06 July 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

scientific article published on 11 March 2011

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

scientific article

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

scientific article

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

scientific article published on 6 December 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.

scientific article

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

scientific article published on 01 October 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

scientific article published on 08 January 2014

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

scientific article published on 01 February 2020

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

scientific article published on 4 June 2010

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

scientific article published on 22 May 2015

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

scientific article published on 8 May 2013

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

scientific article published in December 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

scientific article

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

scientific article published on 03 December 2014

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

scientific article published on 19 March 2014

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

scientific article published on 05 March 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.

scientific article

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

scientific article published in August 2014

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

scientific article published in 2022

Stretching vibration is a spectator in nucleophilic substitution.

scientific article published on 6 July 2018

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

scientific article published on 22 August 2014

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

scientific article published on 25 April 2012

The fourth age of quantum chemistry: molecules in motion.

scientific article published on 13 October 2011

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

scientific article published on 9 November 2012

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

scientific article published in April 2009

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

scientific article published in January 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

scientific article published on 24 May 2007

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

scientific article published in August 2007

List of works by 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, 2P(3∕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