Gábor Czakó at University of Szeged - Research Interests, Publications & Academic Profile

Gábor Czakó

Associate Professor

University of Szeged

Hungary

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Research Interests

Physical Chemistry

100%

Organic Chemistry

90%

Chemical Reaction

80%

Molecular Physics

70%

Cross-coupling Reactions

60%

Computational Chemistry

40%

Cycloaddition Reactions

30%

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Articles10

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

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Year:

2022

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

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Year:

2022

ManyHF: A pragmatic automated method of finding lower-energy Hartree-Fock solutions for potential energy surface development

Article Link

Year:

2022

Rotational Mode-Specificity in the Cl + C2H6→ HCl + C2H5Reaction

Article Link

Year:

2022

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

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Year:

2022

Unconventional SN2 retention pathways induced by complex formation: High-level dynamics investigation of the NH2-+ CH3I polyatomic reaction

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Year:

2022

Vibrational mode-specific dynamics of the F− + CH3CH2Cl multi-channel reaction

Article Link

Year:

2022

Atomistic dynamics of elimination and nucleophilic substitution disentangled for the F− + CH3CH2Cl reaction

Article Link

Year:

2021

A benchmarkab initiostudy of the complex potential energy surfaces of the OH−+ CH<inf>3</inf>CH<inf>2</inf>Y [Y = F, Cl, Br, I] reactions

Article Link

Year:

2021

Benchmark: Ab initio stationary-point characterization of the complex potential energy surface of the multi-channel Cl + CH<inf>3</inf>NH<inf>2</inf>reaction

Article Link

Year:

2021

Collaborators2

Dóra Papp

HUNGARY

Jennifer Meyer

Jun.-Prof.

Technische Universität Kaiserslautern

GERMANY

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Gábor Czakó

Associate Professor

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Research Interests

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Articles10

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

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

ManyHF: A pragmatic automated method of finding lower-energy Hartree-Fock solutions for potential energy surface development

Rotational Mode-Specificity in the Cl + C<sub>2</sub>H<sub>6</sub>→ HCl + C<sub>2</sub>H<sub>5</sub>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

Unconventional S<sub>N</sub>2 retention pathways induced by complex formation: High-level dynamics investigation of the NH<sub>2</sub><sup>-</sup>+ CH<sub>3</sub>I polyatomic reaction

Vibrational mode-specific dynamics of the F<sup>−</sup> + CH<sub>3</sub>CH<sub>2</sub>Cl multi-channel reaction

Atomistic dynamics of elimination and nucleophilic substitution disentangled for the F− + CH3CH2Cl reaction

A benchmarkab initiostudy of the complex potential energy surfaces of the OH<sup>−</sup>+ CH<inf>3</inf>CH<inf>2</inf>Y [Y = F, Cl, Br, I] reactions

Benchmark: Ab initio stationary-point characterization of the complex potential energy surface of the multi-channel Cl + CH<inf>3</inf>NH<inf>2</inf>reaction

Collaborators2

Dóra Papp

Jennifer Meyer

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