Homepage of Gábor Czakó

Department of Physical Chemistry and Materials Science University of Szeged Rerrich Béla tér 1. H-6720 Szeged, Hungary Office: BE-417, Phone: +36-62-34-3742 E-mail: gczako at chem.u-szeged.hu |

I am a theoretical chemist and my current research covers the field of computational reaction dynamics. Along with the members of my new research group we are working on potential energy surface developments and we are studying how chemical reactions of fundamental importance proceed step by step using the state-of-the-art methods of quantum chemistry and reaction dynamics. Our research also involves method developments combining the tools of mathematics, physics, and informatics. Besides the extensive research activities, I am building a new theoretical chemistry school in the University of Szeged, which involves the supervision of many BSc, MSc, and PhD students, as well as comprehensive teaching activities in the field of theoretical chemistry. Our group collaborates with world-leading experimental and theoretical research groups, and publishes results in high-profile scientific journals, such as *Science*, *Nature Communications*, *Nature Chemistry*, *PNAS*, etc. My main goal, exploiting the benefits of teamwork, is to maintain the high quality of our group's research and improve its scientific performance, as well as to support talented young researchers.

Date of Birth: January 1, 1981

Place of Birth: Szentes, Hungary

2018 | Habilitation, University of Szeged, Szeged, Hungary |

2017 | Doctor of the Hungarian Academy of Sciences |

2015 - | Head of the Computational Reaction Dynamics Research Group, University of Szeged, Szeged, Hungary |

2015 - | Assistant Professor, Department of Physical Chemistry and Materials Science, University of Szeged, Szeged, Hungary |

2011 - 2015 | Research Associate, Institute of Chemistry, Eötvös University, Budapest, Hungary |

2008 - 2011 | Postdoctoral Fellow, Emory University, Atlanta, USA, in the group of Prof. Joel M. Bowman |

2007 | Ph.D. in Theoretical Chemistry, Eötvös University, Budapest, Hungary, Advisors: Prof. Attila G. Császár and Dr. Viktor Szalay |

2004 | M.Sc. in Chemistry, Eötvös University, Budapest, Hungary |

2017 - 2021 | NKFIH K-125317, Understanding and controlling the atomic-level dynamics of chemical reactions: From fundamental processes to small biosystems ( Principal Investigator) |

2015 - 2017 | OTKA PD-111900, Dynamics of polyatomic chemical reactions (Principal Investigator) |

2014 - 2017 | MTA-Bolyai, Atomic-level dynamics of chemical reactions (Principal Investigator) |

2013 - 2014 | A1-MZPD-12-0138, Dynamics of fundamental bimolecular chemical reactions (Principal Investigator) |

2012 - 2015 | MTA-Bolyai, Dynamics of fundamental bimolecular chemical reactions (Principal Investigator) |

2012 - 2014 | OTKA NN-81072-91234, Tunneling in novel hydroxycarbenes (Participant) |

2011 - 2014 | OTKA NK-83583, The fourth age of quantum chemistry (Participant) |

2018 | Science Prize of the Faculty of Science and Informatics, University of Szeged |

2018 | Bolyai Plaquette of the Hungarian Academy of Sciences |

2015 | Top Reviewer for The Journal of Chemical Physics 2014 |

2014 | Bolyai Research Fellowship of the Hungarian Academy of Sciences (36 months) |

2013 | Magyary Fellowship (16 months) |

2012 | Junior Prima Prize in the Hungarian Science Category |

2012 | Bolyai Research Fellowship of the Hungarian Academy of Sciences (4 months) |

2012 | Junior Polányi Prize (best physical chemist in Hungary under age 35) |

2007 | Supervisor Award (National Competition of Research Students: II. place) |

2006 | Supervisor Award (Eötvös Competition of Research Students: III. place) |

2004 - 2007 | Hungarian State Doctoral Fellowship |

2004 | Excellent Student of Faculty of Science of Eötvös University |

2003 - 2004 | Scholarship of the Republic of Hungary |

2003 | National Competition of Research Students: II. place |

2002 | Eötvös Competition of Research Students: I. place |

2000 | Young Talent of Szeged |

1999 - 2000 | Prime Minister's Scholarship |

1999 | Albert Szent-Györgyi Medal of the Hungarian Chemical Society and the Hungarian Society of Science |

1999 | Silver Medal in the 31st International Chemistry Olympiad, Bangkok, Thailand |

2006 Winter | Center for Computational Chemistry, Athens, Georgia USA (2 months) |

2004 Fall | Center for Computational Chemistry, Athens, Georgia USA (2 months) |

2003 Fall | Center for Computational Chemistry, Athens, Georgia USA (3 months) |

Grant proposals |

National Research, Development and Innovation Office (NKFIH) |

Hungarian Scientific Research Fund (OTKA) |

Hungarian Academy of Sciences |

Czech Science Foundation |

Journal articles (about 30 reviews / year) |

Science, Nature Communications, Journal of the American Chemical Society, Angewandte Chemie, Chemical Science, Physical Chemistry Chemical Physics, Journal of Chemical Physics ["Top 20 JCP Reviewer (2014)" recognition], Journal of Physical Chemistry, Molecular Physics, International Journal of Quantum Chemistry, etc. |

Head of the Chemometry and Molecular Modeling (KeMoMo) Working Group |

Material and Molecular Structure Working Group of the Hungarian Academy of Sciences |

Reaction Kinetics and Photochemistry Working Group of the Hungarian Academy of Sciences |

Hungarian Chemical Society |

My **early** research focused on **method developments** for fully-anharmonic **rotational-vibrational** computations for small and medium-size molecules. In **2008** I started to work on the field of **chemical reaction dynamics**. We developed analytical ab initio **potential energy surfaces** for several **atom plus methane** and **S _{N}2 reactions** and studied their dynamics with

F + CH

- Mode-specific quasi-classical polyatomic product analysis method
- Gaussian binning (1GB) for polyatomic molecules
- Zero-point energy constrained quasi-classical trajectory method and its applications to small water clusters
- Modifications of the rules of Nobel-laureate John Polanyi for polyatomic systems
- Introducing the notion of rotational mode specificity
- Mapping the angle-dependent barrier for the Cl + CHD
_{3}reaction - Revealing a double inversion mechanism for S
_{N}2 reactions - Uncovering unexpected leaving group effects for S
_{N}2 reactions - Deciphering front-side complex formation in S
_{N}2 reactions via dynamics mapping - Achieving unprecedented agreement with experiment on S
_{N}2 reaction dynamics

Number of peer-reviewed papers:79 Total citations:2507(2942) Cumulative impact factor:378 H-index:30(33) Web of Science(Google Scholar) (As of November 15, 2018) |

V. Szalay, **G. Czakó**, Á. Nagy, T. Furtenbacher, and A. G. Császár

On one-dimensional discrete variable representations with general basis functions

*J. Chem. Phys.*** 119**, 10512 (2003) PDF

**G. Czakó**, T. Furtenbacher, A. G. Császár, and V. Szalay

Variational vibrational calculations using high-order anharmonic force fields

*Mol. Phys.*** 102**, 2411 (2004) PDF

**G. Czakó**, V. Szalay, A. G. Császár, and T. Furtenbacher

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

*J. Chem. Phys.*** 122**, 024101 (2005) PDF

A. G. Császár, **G. Czakó**, T. Furtenbacher, J. Tennyson, V. Szalay, S. V. Shirin, N. F. Zobov, and O. L. Polyansky

On equilibrium structures of the water molecule

*J. Chem. Phys.*** 122**, 214305 (2005) PDF

G. Tarczay, T. A. Miller, **G. Czakó**, and A. G. Császár

Accurate *ab initio* determination of spectroscopic and thermochemical properties of mono- and dichlorocarbenes

*Phys. Chem. Chem. Phys.*** 7**, 2881 (2005) PDF

T. Furtenbacher, **G. Czakó**, B. T. Sutcliffe, A. G. Császár, and V. Szalay

The methylene saga continues: stretching fundamentals and zero-point energy of *X* ^{3}*B*_{1} CH_{2}

*J. Mol. Struct.*** 780-781**, 283 (2006) PDF

**G. Czakó**, V. Szalay, and A. G. Császár

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

*J. Chem. Phys.*** 124**, 014110 (2006) PDF

A. G. Császár, T. Furtenbacher, and **G. Czakó**

The greenhouse effect on Earth and the complete spectroscopy of water

*Magy. Kém. Foly.*** 112**, 123 (2006) (in Hungarian) PDF

**G. Czakó**, A. G. Császár, V. Szalay, and B. T. Sutcliffe

Adiabatic Jacobi corrections for H_{2}^{+}-like systems

*J. Chem. Phys.*** 126**, 024102 (2007) PDF

A. G. Császár, **G. Czakó**, T. Furtenbacher, and E. Mátyus

An active database approach to complete rotational-vibrational spectra of small molecules

*Ann. Rep. Comp. Chem.*** 3**, 155 (2007) PDF

**G. Czakó**, T. Furtenbacher, P. Barletta, A. G. Császár, V. Szalay, and B. T. Sutcliffe

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

*Phys. Chem. Chem. Phys.*** 9**, 3407 (2007) PDF

E. Mátyus, **G. Czakó**, B. T. Sutcliffe, and A. G. Császár

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

*J. Chem. Phys.*** 127**, 084102 (2007) PDF

**G. Czakó**, E. Mátyus, A. C. Simmonett, A. G. Császár, H. F. Schaefer III, and W. D. Allen

Anchoring the absolute proton affinity scale

*J. Chem. Theory Comput.*** 4**, 1220 (2008) PDF

**G. Czakó**, B. J. Braams, and J. M. Bowman

Accurate *ab initio* structure, dissociation energy, and vibrational spectroscopy of the F^{-_}CH_{4} anion complex

*J. Phys. Chem. A*** 112**, 7466 (2008) PDF

G. Tarczay, T. A. Miller, **G. Czakó**, and A. G. Császár

Additions and corrections to "Accurate *ab initio* determination of spectroscopic and thermochemical properties of mono- and dichlorocarbenes"

*Phys. Chem. Chem. Phys.*** 10**, 7324 (2008) PDF

T. Szidarovszky, **G. Czakó**, and A. G. Császár

Conformers of gaseous threonine

*Mol. Phys.*** 107**, 761 (2009) PDF

**G. Czakó**, B. C. Shepler, B. J. Braams, and J. M. Bowman

Accurate *ab initio* potential energy surface, dynamics, and thermochemistry of the F + CH_{4} ^{__}> HF + CH_{3} reaction

*J. Chem. Phys.*** 130**, 084301 (2009) PDF Highlighted by JCP: Editors' Choice for 2009: Gas phase dynamics

**G. Czakó**, B. Nagy, G. Tasi, Á. Somogyi, J. Simunek, J. Noga, B. J. Braams, J. M. Bowman, and A. G. Császár

Proton affinity and enthalpy of formation of formaldehyde

*Int. J. Quant. Chem.*** 109**, 2393 (2009) PDF

E. Mátyus, **G. Czakó**, and A. G. Császár

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

*J. Chem. Phys.*** 130**, 134112 (2009) PDF

C. Fábri, **G. Czakó**, G. Tasi, and A. G. Császár

Adiabatic Jacobi corrections on the vibrational energy levels of H_{2}^{+} isotopologues

*J. Chem. Phys.*** 130**, 134314 (2009) PDF

**G. Czakó**, E. Mátyus, and A. G. Császár

Bridging theory with experiment: a benchmark study of thermally averaged structural and effective spectroscopic parameters of the water molecule

*J. Phys. Chem. A*** 113**, 11665 (2009) PDF

**G. Czakó** and J. M. Bowman

CH stretching excitation steers the F atom to the CD bond in the F + CHD_{3} reaction

*J. Am. Chem. Soc.*** 131**, 17534 (2009) PDF Highlighted by *Science*, Editors' Choice: Fluorine diverted

**G. Czakó** and J. M. Bowman

Quasiclassical trajectory calculations of correlated product distributions for the F + CHD_{3}(*v*_{1}= 0, 1) reactions using an *ab initio* potential energy surface

*J. Chem. Phys.*** 131**, 244302 (2009) PDF

E. Mátyus, C. Fábri, T. Szidarovszky, **G. Czakó**, W. D. Allen, and A. G. Császár

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

*J. Chem. Phys.*** 133**, 034113 (2010) PDF

T. Szidarovszky, A. G. Császár, and **G. Czakó**

On the efficiency of treating singularities in triatomic variational vibrational computations. The vibrational states of H_{3}^{+} up to dissociation

*Phys. Chem. Chem. Phys.*** 12**, 8373 (2010) PDF

**G. Czakó**, A. L. Kaledin, and J. M. Bowman

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

*J. Chem. Phys.*** 132**, 164103 (2010) PDF

J. M. Bowman, B. J. Braams, S. Carter, C. Chen, **G. Czakó**, B. Fu, X. Huang, E. Kamarchik, A. R. Sharma, B. C. Shepler, Y. Wang, and Z. Xie

Ab initio-based potential energy surfaces for complex molecules and molecular complexes

*J. Phys. Chem. Lett.*** 1**, 1866 (2010) Perspective PDF

**G. Czakó**, Q. Shuai, K. Liu, and J. M. Bowman

Communication: Experimental and theoretical investigations of the effects of the reactant bending excitations in the F + CHD_{3} reaction

*J. Chem. Phys.*** 133**, 131101 (2010) PDF One of the Top 20 Most Downloaded JCP articles in October 2010

**G. Czakó**, A. L. Kaledin, and J. M. Bowman

Zero-point energy constrained quasiclassical, classical, and exact quantum simulations of isomerizations and radial distribution functions of the water trimer using an *ab initio* potential energy surface

*Chem. Phys. Lett.*** 500**, 217 (2010) PDF

**G. Czakó** and J. M. Bowman

An *ab initio* spin-orbit-corrected potential energy surface and dynamics for the F + CH_{4} and F + CHD_{3} reactions

*Phys. Chem. Chem. Phys.*** 13**, 8306 (2011) PDF

J. M. Bowman, **G. Czakó**, and B. Fu

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

*Phys. Chem. Chem. Phys.*** 13**, 8094 (2011) Perspective PDF

M. Cheng, Y. Feng, Y. Du, Q. Zhu, W. Zheng, **G. Czakó**, and J. M. Bowman

Communication: Probing the entrance channels of the X + CH_{4} ^{__}> HX + CH_{3} (X = F, Cl, Br, I) reactions via photodetachment of X^{-_}CH_{4}

*J. Chem. Phys.*** 134**, 191102 (2011) PDF

**G. Czakó**, Y. Wang, and J. M. Bowman

Communication: Quasiclassical trajectory calculations of correlated product-state distributions for the dissociation of (H_{2}O)_{2} and (D_{2}O)_{2}

*J. Chem. Phys.*** 135**, 151102 (2011) PDF One of the Top 20 Most Downloaded JCP articles in October 2011

**G. Czakó** and J. M. Bowman

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

*Science*** 334**, 343 (2011) PDF Highlighted by *ChemPhysChem*: "Reaction Dynamics: Rules Change with Molecular Size"

A. G. Császár, C. Fábri, T. Szidarovszky, E. Mátyus, T. Furtenbacher, and **G. Czakó**

The fourth age of quantum chemistry: molecules in motion

*Phys. Chem. Chem. Phys.*** 14**, 1085 (2012) Perspective Cover PDF One of the Top 10 Most Downloaded PCCP articles in December 2011

**G. Czakó** and J. M. Bowman

Accurate *ab initio* potential energy surface, thermochemistry, and dynamics of the Cl(^{2}P, ^{2}P_{3/2}) + CH_{4} ^{__}> HCl + CH_{3} and H + CH_{3}Cl reactions

*J. Chem. Phys.*** 136**, 044307 (2012) PDF One of the Most Cited 2012 Articles published in JCP

V. Szalay, T. Szidarovszky, **G. Czakó**, and A. G. Császár

A paradox of grid-based representation techniques: accurate eigenvalues from inaccurate matrix elements

*J. Math. Chem.*** 50**, 636 (2012) PDF

B. Zhang, K. Liu, **G. Czakó**, and J. M. Bowman

Translational energy dependence of the Cl + CH_{4}(*v*_{b}= 0, 1) reactions: A joint crossed-beam and quasiclassical trajectory study

*Mol. Phys.*** 110**, 1617 (2012) PDF

**G. Czakó** and J. M. Bowman

Dynamics of the O(^{3}P) + CHD_{3}(*v*_{CH}= 0, 1) reactions on an accurate *ab initio* potential energy surface

*Proc. Natl. Acad. Sci. U.S.A.*** 109**, 7997 (2012) PDF

I. Szabó, C. Fábri, **G. Czakó**, E. Mátyus, and A. G. Császár

Temperature-dependent, effective structures of the ^{14}NH_{3} and ^{14}ND_{3} molecules

*J. Phys. Chem. A*** 116**, 4356 (2012) PDF

A. G. Császár, **G. Czakó**, T. Furtenbacher, E. Mátyus, C. Fábri, T. Szidarovszky, I. Szabó, and J. Sarka

Molecular structure and dynamics

*Magy. Kém. Foly.*** 118**, 181 (2012) (in Hungarian) PDF

**G. Czakó**

Gaussian binning of the vibrational distributions for the Cl + CH_{4}(*v*_{4/2}=0,1) ^{__}> H + CH_{3}Cl(*n*_{1}*n*_{2}*n*_{3}*n*_{4}*n*_{5}*n*_{6}) reactions

*J. Phys. Chem. A*** 116**, 7467 (2012) PDF

L. C. Ch'ng, A. K. Samanta, **G. Czakó**, J. M. Bowman, and H. Reisler

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

*J. Am. Chem. Soc.*** 134**, 15430 (2012) PDF

Z. Zhang, Y. Zhou, D. H. Zhang, **G. Czakó**, and J. M. Bowman

Theoretical study of the validity of the Polanyi rules for the late-barrier Cl + CHD_{3} reaction

*J. Phys. Chem. Lett.*** 3**, 3416 (2012) PDF Highlighted by *Science*, Editors' Choice: Stretching the Polanyi Rules

R. Liu, M. Yang, **G. Czakó**, J. M. Bowman, J. Li, and H. Guo

Mode selectivity for a "central" barrier reaction: Eight-dimensional quantum studies of the O(^{3}P) + CH_{4} ^{__}> OH + CH_{3} reaction on an ab initio potential energy surface

*J. Phys. Chem. Lett.*** 3**, 3776 (2012) PDF

C. Fábri, A. G. Császár, and **G. Czakó**

Reduced-dimensional quantum computations for the rotational-vibrational dynamics of F^{-_}CH_{4} and F^{-_}CH_{2}D_{2}

*J. Phys. Chem. A*** 117**, 6975 (2013) PDF

**G. Czakó**

Accurate *ab initio* potential energy surface, thermochemistry, and dynamics of the Br(^{2}P, ^{2}P_{3/2}) + CH_{4} ^{__}> HBr + CH_{3} reaction

*J. Chem. Phys.*** 138**, 134301 (2013) PDF

D. Y. Wang and **G. Czakó**

Quantum dynamics study of the F + CH_{4} ^{__}> HF + CH_{3} reaction on an ab initio potential energy surface

*J. Phys. Chem. A*** 117**, 7124 (2013) PDF

**G. Czakó**, R. Liu, M. Yang, J. M. Bowman, and H. Guo

Quasiclassical trajectory studies of the O(^{3}P) + CX_{4}(*v _{k}*=0,1)

I. Szabó, A. G. Császár, and **G. Czakó**

Dynamics of the F^{-} + CH_{3}Cl ^{__}> Cl^{-} + CH_{3}F S_{N}2 reaction on a chemically accurate potential energy surface

*Chem. Sci.*** 4**, 4362 (2013) Cover PDF One of the "HOT Chemical Science articles for October"

**G. Czakó**, I. Szabó, and H. Telekes

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

*J. Phys. Chem. A*** 118**, 646 (2014) PDF

**G. Czakó** and J. M. Bowman

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

*J. Phys. Chem. A*** 118**, 2839 (2014) Feature Article Cover PDF

**G. Czakó**

Communication: Direct comparison between theory and experiment for correlated angular and product-state distributions of the ground-state and stretching-excited O(^{3}P) + CH_{4} reactions

*J. Chem. Phys.*** 140**, 231102 (2014) PDF One of the Editors' Picks from The Journal of Chemical Physics

A. K. Samanta, **G. Czakó**, Y. Wang, J. S. Mancini, J. M. Bowman, and H. Reisler

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

*Acc. Chem. Res.*** 47**, 2700 (2014) PDF

R. Liu, F. Wang, B. Jiang, **G. Czakó**, M. Yang, K. Liu, and H. Guo

Rotational mode specificity in the Cl + CHD_{3} ^{__}> HCl + CD_{3} reaction

*J. Chem. Phys.*** 141**, 074310 (2014) PDF

**G. Czakó**, A. G. Császár, and H. F. Schaefer III

Surprising quenching of the spin-orbit interaction significantly diminishes H_{2}O^{...}X [X = F, Cl, Br, I] dissociation energies

*J. Phys. Chem. A*** 118**, 11956 (2014) PDF

**G. Czakó**

Quasiclassical trajectory study of the rotational mode specificity in the O(^{3}P) + CHD_{3}(*v*_{1}=0,1, *JK*) ^{__}> OH + CD_{3} reactions

*J. Phys. Chem. A*** 118**, 11683 (2014) PDF

I. Szabó and **G. Czakó**

Revealing a double-inversion mechanism for the F^{-} + CH_{3}Cl S_{N}2 reaction

*Nat. Commun.*** 6**, 5972 (2015) PDF Highly Cited Paper (as of July/August 2015), Highlighted by *National Geographic Hungary*

B. Zhang, K. Liu, and **G. Czakó**

Correlated dynamics of the O(^{3}P) + CHD_{3}(*v* = 0) reaction: A joint crossed-beam and quasiclassical trajectory study

*J. Phys. Chem. A*** 119**, 7190 (2015) PDF

I. Szabó and **G. Czakó**

Double-inversion mechanisms of the X^{-} + CH_{3}Y [X,Y = F, Cl, Br, I] S_{N}2 reactions

*J. Phys. Chem. A*** 119**, 3134 (2015) PDF

H. Wang, Y. Qiu, **G. Czakó**, and H. F. Schaefer III

Pathways for the OH + Cl_{2} ^{__}> HOCl + Cl and HOCl + Cl ^{__}> HCl + ClO reactions

*J. Phys. Chem. A*** 119**, 7802 (2015) PDF

I. Szabó, H. Telekes, and **G. Czakó**

Accurate *ab initio* potential energy surface, thermochemistry, and dynamics of the F^{-} + CH_{3}F S_{N}2 and proton-abstraction reactions

*J. Chem. Phys.*** 142**, 244301 (2015) PDF

I. Szabó and **G. Czakó**

Rotational mode specificity in the F^{-} + CH_{3}Y [Y = F and Cl] S_{N}2 reactions

*J. Phys. Chem. A*** 119**, 12231 (2015) PDF

M. Stei, E. Carrascosa, M. A. Kainz, A. H. Kelkar, J. Meyer, I. Szabó, **G. Czakó**, and R. Wester

Influence of the leaving group on the dynamics of a gas-phase S_{N}2 reaction

*Nature Chem.*** 8**, 151 (2016) PDF Highly Cited Paper (as of July/August 2016)

Y. Wang, H. Song, I. Szabó, **G. Czakó**, H. Guo, and M. Yang

Mode-specific S_{N}2 reaction dynamics

*J. Phys. Chem. Lett.*** 7**, 3322 (2016) PDF

I. Szabó and **G. Czakó**

Mode-specific multi-channel dynamics of the F^{-} + CHD_{2}Cl reaction on a global *ab initio* potential energy surface

*J. Chem. Phys.*** 145**, 134303 (2016) PDF

B. Olasz, I. Szabó, and **G. Czakó**

High-level *ab initio* potential energy surface and dynamics of the F^{-} + CH_{3}I S_{N}2 and proton-transfer reactions

*Chem. Sci.*** 8**, 3164 (2017) PDF

V. Tajti and **G. Czakó**

Benchmark ab initio characterization of the complex potential energy surface of the F^{-} + CH_{3}CH_{2}Cl reaction

*J. Phys. Chem. A*** 121**, 2847 (2017) PDF

I. Szabó, B. Olasz, and **G. Czakó**

Deciphering front-side complex formation in S_{N}2 reactions via dynamics mapping

*J. Phys. Chem. Lett.*** 8**, 2917 (2017) PDF

I. Szabó and **G. Czakó**

Benchmark ab initio characterization of the complex potential energy surface of the Cl^{-} + CH_{3}I reaction

*J. Phys. Chem. A*** 121**, 5748 (2017) PDF

H. Pan, F. Wang, **G. Czakó**, and K. Liu

Direct mapping of the angle-dependent barrier to reaction for Cl + CHD_{3} using polarized scattering data

*Nature Chem.*** 9**, 1175 (2017) PDF

I. Szabó and **G. Czakó**

Dynamics and novel mechanisms of S_{N}2 reactions on ab initio analytical potential energy surfaces

*J. Phys. Chem. A*** 121**, 9005 (2017) Feature Article Cover PDF

L. Krotos and **G. Czakó**

Does the Cl + CH_{4} ^{__}> H + CH_{3}Cl reaction proceed via Walden inversion?

*J. Phys. Chem. A*** 121**, 9415 (2017) PDF

B. Hajdu and **G. Czakó**

Benchmark ab initio characterization of the complex potential energy surfaces of the X^{-} + NH_{2}Y [X,Y = F, Cl, Br, I] reactions

*J. Phys. Chem. A*** 122**, 1886 (2018) PDF

T. Győri, B. Olasz, G. Paragi, and **G. Czakó**

Effects of the level of electronic structure theory on the dynamics of the F^{-} + CH_{3}I reaction

*J. Phys. Chem. A*** 122**, 3353 (2018) PDF

S. Góger, P. Szabó, **G. Czakó**, and G. Lendvay

Flame inhibition chemistry: rate coefficients of the reactions of HBr with CH_{3} and OH radicals at high temperatures determined by quasiclassical trajectory calculations

*Energy Fuels*** 32**, 10100 (2018) PDF

M. Stei, E. Carrascosa, A. Dörfler, J. Meyer, B. Olasz, **G. Czakó**, A. Li, H. Guo, and R. Wester

Stretching vibration is spectator in nucleophilic substitution

*Sci. Adv.*** 4**, eaas9544 (2018) PDF

D. A. Tasi, Z. Fábián, and **G. Czakó**

Benchmark ab initio characterization of the inversion and retention pathways of the OH^{-} + CH_{3}Y [Y = F, Cl, Br, I] S_{N}2 reactions

*J. Phys. Chem. A*** 122**, 5773 (2018) PDF

B. Olasz and **G. Czakó**

Mode-specific quasiclassical dynamics of the F^{-} + CH_{3}I S_{N}2 and proton-transfer reactions

*J. Phys. Chem. A*** 122**, 8143 (2018) PDF

A. G. Császár, V. Szalay, and **G. Czakó**

First-principles rovibrational spectroscopy

*Conference on the Interfaces among Mathematics, Chemistry & Computer Sciences*, Dubrovnik, Croatia, June 2004

**G. Czakó**, A. G. Császár, and V. Szalay

Toward first-principles complete spectroscopy of small molecules

*The 2005 Younger European Chemists’ Conference*, Brno, Czech Republic, September 2005

**G. Czakó**, V. Szalay, and A. G. Császár

Szingularitások kezelése háromtest problémák variációs megoldásai során (in Hungarian)

*XI. MTA Material and Molecular Structure Working Group Meeting*, Mátrafüred, Hungary, May 2006

T. Furtenbacher, **G. Czakó**, A. G. Császár, and V. Szalay

Kismolekulák teljes spektroszkópiája (in Hungarian)

*XI. MTA Material and Molecular Structure Working Group Meeting*, Mátrafüred, Hungary, May 2006

E. Mátyus, **G. Czakó**, T. Furtenbacher, J. Simunek, and A. G. Császár

High-accuracy high-resolution variationally computed molecular spectra

*22nd Austin Symposium on Molecular Structure*, Austin, TX, USA, March 2008

**G. Czakó**, E. Mátyus, A. G. Császár, B. J. Braams, and J. M. Bowman

High-accuracy *ab initio* rovibrational spectroscopy

*Southeastern Theoretical Chemistry Association (SETCA)*, University of Alabama, Tuscaloosa, AL, USA, May 2008

A. G. Császár, T. Furtenbacher, E. Mátyus, **G. Czakó**, C. Fábri, and T. Szidarovszky

Spectropedia

*Molecular Modeling in Chemistry and Biochemistry*, Kolozsvár, Romania, April 2009

E. Mátyus, **G. Czakó**, and A. G. Császár

Általánosított módszerek variációs alapú magmozgás számításokhoz (in Hungarian)

*XII. MTA Material and Molecular Structure Working Group Meeting*, Mátrafüred, Hungary, May 2009

C. Fábri, **G. Czakó**, and A. G. Császár

Túl a Born-Oppenheimer közelítésen: A H_{2}^{+} izotopológjainak rezgései (in Hungarian)

*XII. MTA Material and Molecular Structure Working Group Meeting*, Mátrafüred, Hungary, May 2009

T. Szidarovszky, **G. Czakó**, and A. G. Császár

Effektív algoritmus 3-atomos rendszerek rezgési-forgási színképének számítására (in Hungarian)

*XII. MTA Material and Molecular Structure Working Group Meeting*, Mátrafüred, Hungary, May 2009

**G. Czakó**, B. C. Shepler, B. J. Braams, and J. M. Bowman

Accurate *ab initio* potential energy surface, dynamics, and thermochemistry of the F + CH_{4} ^{__}> HF + CH_{3} reaction

*Southeastern Theoretical Chemistry Association (SETCA)*, Duke University, Durham, NC, USA, May 2009

**G. Czakó**, B. C. Shepler, B. J. Braams, and J. M. Bowman

Accurate *ab initio* potential energy surface, dynamics, and thermochemistry of the F + CH_{4} ^{__}> HF + CH_{3} reaction

*XXII Dynamics of Molecular Collisions Meeting*, Snowbird, UT, USA, July 2009

J. M. Bowman, C. Chen, B. C. Shepler, **G. Czakó**, and B. J. Braams

Reaction dynamics using full dimensional *ab initio* potential energy surfaces

*238th ACS National Meeting*, Washington, DC, USA, August 16-20 2009

**G. Czakó**, B. C. Shepler, B. J. Braams, A. L. Kaledin, and J. M. Bowman

Quasiclassical dynamics of the F + CHD_{3} reaction and the water dimer

*Southeastern Theoretical Chemistry Association (SETCA)*, University of South Carolina, Columbia, SC, USA, May 2010

J. M. Bowman, **G. Czakó**, B. Fu, and Y. Han

Reaction dynamics calculations on high dimensional, *ab initio potential* energy surfaces

*XXIII Dynamics of Molecular Collisions Meeting*, Snowbird, UT, USA, July 2011

J. M. Bowman, **G. Czakó**, and B. Fu

Reaction dynamics on high-dimensional *ab initio* potential energy surfaces

*XI International Workshop on Quantum Reactive Scattering*, Santa Fe, NM, USA, July 2011

**G. Czakó**

Dynamics of fundamental bimolecular chemical reactions (in Hungarian)

*MTA Material and Molecular Structure Working Group Meeting*, Szedres, Hungary, October 12-14 2012

**G. Czakó**

Dynamics of six-atom reactions on chemically accurate *ab initio* potential energy surfaces

*XII International Workshop on Quantum Reactive Scattering*, Bordeaux, France, June 10-14 2013 (Invited talk)

**G. Czakó**

Dynamics of bimolecular polyatomic reactions on *ab initio* potential energy surfaces

*XXIV Dynamics of Molecular Collisions Meeting*, Granlibakken, CA, USA, July 7-12 2013

**G. Czakó**

Rotational-vibrational and reaction dynamics of polyatomic systems on *ab initio* potential energy surfaces

*Kick-Off Meeting of Working Group 5 of the COST CoDECS Action*, Budapest, Hungary, August 30-31 2013 (Invited talk)

**G. Czakó**

Hatatomos rendszerek dinamikája (in Hungarian)

*MTA Material and Molecular Structure Working Group Meeting*, Mátrafüred, Hungary, October 17-19 2013

**G. Czakó**

Kémiai reakciók dinamikája *ab initio* potenciális energia felületeken (in Hungarian)

*MTA Physical Chemistry Scientific Committee Meeting*, Budapest, Hungary, October 24 2013

P. Szabó, **G. Czakó**, and G. Lendvay

Dynamics of the reaction HBr + CH_{3} ^{__}> Br + CH_{4} on a global *ab initio* potential energy surface: the origin of the negative activation energy

*23rd International Symposium on Gas Kinetics and Related Phenomena*, Szeged, Hungary, July 20-25 2014

**G. Czakó**

Dynamics of polyatomic chemical reactions on *ab initio* potential energy surfaces

*20th European Conference on the Dynamics of Molecular Systems (MOLEC)*, Gothenburg, Sweden, August 24-29 2014

**G. Czakó**

Kémiai reakciók dinamikája *ab initio* potenciális energia felületeken (in Hungarian)

*MTA Material and Molecular Structure Working Group Meeting*, Mátrafüred, Hungary, February 27-28 2015

**G. Czakó**

Dynamics of hydrogen-abstraction and S_{N}2 reactions on *ab initio* analytical potential energy surfaces

*XIII International Workshop on Quantum Reactive Scattering*, Salamanca, Spain, July 6-10 2015 (Invited talk)

P. Szabó, G. Lendvay, and **G. Czakó**

Quasiclassical trajectory studies of the dynamics of a complex-forming bimolecular reaction: CH_{3} + HBr ^{__}> CH_{4} + Br

*XIII International Workshop on Quantum Reactive Scattering*, Salamanca, Spain, July 6-10 2015

M. Stei, E. Carrascosa, M. Kainz, A. Kelkar, I. Szabó, **G. Czakó**, A. Dörfler, T. Michaelsen, J. Meyer, and R. Wester

Imaging the influence of the leaving group and of vibrational excitation on S_{N}2 reactions

*XXV Dynamics of Molecular Collisions Meeting*, Asilomar, CA, USA, July 12-17 2015

**G. Czakó**

Dynamics of chemical reactions on *ab initio* potential energy surfaces

*14th Central European Symposium on Theoretical Chemistry (CESTC)*, Banská Bystrica, Slovakia, September 6-9 2015 (Invited talk)

**G. Czakó**

Kémiai reakciók dinamikája *ab initio* potenciális energia felületeken (in Hungarian)

*MTA Reaction Kinetics and Photochemistry Working Group Meeting*, Balatonalmádi, Hungary, May 29-30 2017

**G. Czakó**

Dynamics and novel mechanisms of S_{N}2 reactions on *ab initio* analytical potential energy surfaces

*8th International Meeting on Atomic and Molecular Physics and Chemistry (IMAMPC)*, Torun, Poland, June 19-22 2017 (Invited talk)

**G. Czakó**

Dynamics and novel mechanisms of S_{N}2 reactions on *ab initio* analytical potential energy surfaces

*XIV International Workshop on Quantum Reactive Scattering*, Trieste, Italy, July 3-6 2017 (Invited talk)

**G. Czakó**

Dynamics and novel mechanisms of S_{N}2 reactions on *ab initio* analytical potential energy surfaces

*S _{N}2 Reaction Dynamics Symposium, ACS Southwest Regional Meeting*, Lubbock, TX, USA, October 29 - November 1 2017 (Invited talk)

**G. Czakó**

Dynamics and novel mechanisms of reactions of atoms and ions with polyatomic molecules

*WG1 Workshop, COST Action CM1401*, Ciudad Real, Spain, December 11-12 2017 (Invited talk)

**G. Czakó**

Dynamics and novel mechanisms of reactions of atoms and ions with polyatomic molecules

*3rd Anharmonicity
in medium-sized molecules and clusters (AMOC) Meeting*, Budapest, Hungary, April 16-19 2018 (Invited talk)

**G. Czakó**, A. G. Császár, and V. Szalay

Toward first-principles complete spectroscopy of small molecules

*The 2005 Younger European Chemists’ Conference,* Brno, Czech Republic, September 2005

E. Mátyus, **G. Czakó**, B. T. Sutcliffe, and A. G. Császár

Variational vibrational calculations in normal coordinates with arbitrary potentials

*Molecular Quantum Mechanics: Analytic Gradients and Beyond, An International Conference in Honor of Professor Péter Pulay,* Budapest, Hungary, May 2007

**G. Czakó**, T. Furtenbacher, A. G. Császár, and V. Szalay

Toward first-principles complete spectroscopy of small molecules

*Molecular Quantum Mechanics: Analytic Gradients and Beyond, An International Conference in Honor of Professor Péter Pulay,* Budapest, Hungary, May 2007

**G. Czakó**, C. Fábri, A. G. Császár, V. Szalay, B. T. Sutcliffe, and G. Tasi

Adiabatic Jacobi corrections for H_{2}^{+}-like systems

*Molecular Quantum Mechanics: Analytic Gradients and Beyond, An International Conference in Honor of Professor Péter Pulay,* Budapest, Hungary, May 2007

**G. Czakó**, C. Fábri, T. Szidarovszky, and A. G. Császár

Variational spectroscopy of H_{2}^{+} and H_{3}^{+} and their isotopologues

*NATO ARW Hydrogen: A universal saga*, Brijuni Island, Croatia, August 2008

E. Mátyus, **G. Czakó**, J. Simunek, and A. G. Császár

Universal approaches to the variational nuclear motion problem

*20th International Conference on High-Resolution Molecular Spectroscopy*, Praha, Czech Republic, September 2008

**G. Czakó**, B. C. Shepler, B. J. Braams, and J. M. Bowman

Accurate *ab initio* potential energy surface, dynamics, and thermochemistry of the F + CH_{4} ^{__}> HF + CH_{3} reaction

*Gordon Research Conference on Molecular Energy Transfer*, Ventura, CA, USA, January 2009

**G. Czakó** and J. M. Bowman

State-to-state quasiclassical dynamics of the F + CH_{4} and F + CHD_{3} reactions

*International Chemical Congress of Pacific Basin Societies (PACIFICHEM)*, Honolulu, Hawaii, USA, December 2010

**G. Czakó** and J. M. Bowman

Accurate *ab initio* potential energy surfaces and dynamics for the reactions of methane with F and Cl atoms

*XXIII Dynamics of Molecular Collisions Meeting*, Snowbird, UT, USA, July 2011

**G. Czakó** and J. M. Bowman

Accurate *ab initio* potential energy surfaces and dynamics for the reactions of methane with F and Cl atoms

*XI International Workshop on Quantum Reactive Scattering*, Santa Fe, NM, USA, July 2011

**G. Czakó** and J. M. Bowman

Reaction dynamics on accurate *ab initio* potential energy surfaces

*Anharmonicity in medium-sized molecules and clusters*, Université Paris-Est Marne-La-Vallée, France, April 18-21 2012

T. Szidarovszky, A. G. Császár, and **G. Czakó**

Rovibrational spectra near dissociation

*Anharmonicity in medium-sized molecules and clusters*, Université Paris-Est Marne-La-Vallée, France, April 18-21 2012

**G. Czakó**, B. J. Braams, J. M. Bowman, C. Fábri, and A. G. Császár

Potential energy surface and rotational-vibrational dynamics of the F^{-_}CH_{4} anion complex

*The 23rd Colloquium on High Resolution Molecular Spectroscopy*, Budapest, Hungary, August 25-30 2013

**G. Czakó**

Dynamics of polyatomic chemical reactions on *ab initio* potential energy surfaces

*23rd International Symposium on Gas Kinetics and Related Phenomena*, Szeged, Hungary, July 20-25 2014

**G. Czakó**

Dynamics of polyatomic chemical reactions on *ab initio* potential energy surfaces

*20th European Conference on the Dynamics of Molecular Systems (MOLEC)*, Gothenburg, Sweden, August 24-29 2014

**G. Czakó**

Dynamics of hydrogen-abstraction and S_{N}2 reactions on *ab initio* analytical potential energy surfaces

*XXV Dynamics of Molecular Collisions Meeting*, Asilomar, CA, USA, July 12-17 2015

M. Stei, E. Carrascosa, J. Meyer, T. Michaelsen, B. Bastian, M. A. Kainz, A. H. Kelkar, I. Szabó, **G. Czakó**, and R. Wester

Imaging the complex influence of the leaving group on nucleophilic substitution reactions

*12th European Conference on Atoms Molecules and Photons (ECAMP12)*, Frankfurt, Germany, September 5-9 2016

M. Stei, E. Carrascosa, J. Meyer, T. Michaelsen, B. Bastian, M. A. Kainz, A. H. Kelkar, I. Szabó, **G. Czakó**, and R. Wester

Imaging the complex influence of the leaving group on nucleophilic substitution reactions

*21st European Conference on the Dynamics of Molecular Systems (MOLEC)*, Toledo, Spain, September 11-16 2016

- Mathematical and chemical basics, group theory
- Basics of classical and quantum mechanics
- The Born-Oppenheimer approximation
- Applied electronic structure computations
- HF, MP2, CI, and CC ab initio and DFT methods and bases
- Program packages: Gaussian, Cfour/Aces, Molpro, etc.
- Applications: conformers of amino acids, thermochemistry, etc.
- Potential energy surfaces
- Molecular mechanics
- Computations in solutions
- Basics of nuclear motion computations
- Rigid rotation and harmonic vibration
- Basics of reaction dynamics
- Basics of programming
- Theoretical methods in computer languages

- Basics of Linux
- Programming in Fortran
- Use of the Gaussian electronic structure program package
- HF, MP2, CCSD(T), and DFT methods in practice
- Determination of equilibrium structures and harmonic vibrational frequencies
- Computation of reaction heats
- Conformers of small amino acids

- Thermodynamics
- Electrochemistry
- Reaction kinetics
- Colloid chemistry

- Basics of radiochemistry
- Basics of quantum mechanics and the electronic structures of atoms
- Description of chemical bonding
- Quantum mechanical description of chemical bonding and symmetry
- Basics of spectroscopy and rotational-vibrational spectra
- Magnetic spectroscopies
- Diffraction

- Group theory
- Basics of classical and quantum mechanics
- Approximations of quantum chemistry (The Born-Oppenheimer approximation)
- Electronic structure computations
- Ab initio methods (HF, MP2, CI, and CC)
- DFT methods
- Bases
- Reaction dynamics
- Quasi-classical trajectory method
- Chemical graph theory and the QSPR/QSAR-modeling (Gyula Tasi)

- Basics of Linux and Fortran
- Use of the Gaussian electronic structure program package
- HF, MP2, CCSD(T), and DFT methods in practice
- Determination of equilibrium structures and harmonic vibrational frequencies
- Computation of reaction heats
- Reaction dynamics
- Reaction probability computations
- Chemical graph theory, linear fitting, and QSAR-modeling in practice (Gyula Tasi)

- Formalisms and limits of classical mechanics
- Newton, Lagrange, and Hamilton formalisms
- Basics of the special relativity theory
- Postulates of quantum mechanics
- The Born-Oppenheimer approximation and beyond
- Basics of the variational and perturbational methods
- Electronic structure computation
- HF, MP2, CI, CC, and MRCI ab initio methods
- Spin-orbit couplings
- Potential energy surfaces
- Nuclear motion computations
- Rotation and vibration (anharmonic vibration and vibration-rotation coupling)
- Reaction dynamics
- Quasi-classical trajectory method
- Basics of quantum dynamics

- Introduction, historical overview
- The VSEPR theory and group theory (point groups)
- History and postulates of quantum mechanics
- Electronic structure of atoms
- H atom, quantum numbers
- Many electronic atoms
- Electronic structure of molecules
- LCAO-MO theory
- Applied electronic structure computations
- Orbital, orbital energy, electron correlation
- Electronic structure methods

- Basics of mathematics and physics, molecular structure and symmetry
- Introduction to spectroscopy
- Molecular rotations
- Molecular vibrations
- Electron spectroscopy
- Nuclear magnetic resonance (NMR)
- Reaction dynamics

- The Born-Oppenheimer approximation
- Basics of the variational and perturbational methods
- Potential energy surfaces
- Variational-based solution of the rotational-vibrational Schrödinger equation
- Coordinates
- Operators (kinetic and potential energy)
- Basis functions
- Matrix representations (Finite basis representation (FBR), discrete variable representation (DVR), variational basis representation (VBR))
- Diagonalization of the Hamiltonian matrix
- Diatomic molecules (a ro-vibrational DVR code step by step)
- Reaction dynamics
- Quasi-classical trajectory (QCT) method
- Initial conditions
- Product analysis (standard methods and new developments (1GB))
- The zero-point energy problem in classical dynamics (active and passive constraints)
- Applications (mode-selective chemistry)

**Breaking the bond: To take part or not? (in English)**

On *ScienceDaily*, apropos of the appearance of a *Science Advances* article (2018)

**Gábor Czakó, theoretical chemist: "Unpublished results of a researcher simply do not exist" (in Hungarian)**

On the *homepage of SZTE*, apropos of the appearance of a new *Nature Chemistry* article (2017)

**People read about SZTE in the USA! (in Hungarian)**

On *SZEGEDMA online*, apropos of the appearance of a Feature Article in *J. Phys. Chem. A* (2017)

**Study clarifies the role of the leaving group in gas-phase bimolecular reaction (in English)**

On *phys.org*, apropos of the appearance of the group's first *Nature Chemistry* article (2015)

**Chemists from the University of Szeged in the world-leading chemistry journal (in Hungarian)**

On *SZEGEDMA online*, apropos of the appearance of the group's first *Nature Chemistry* article (2015)

**Groundbreaking discovery of chemists from the University of Szeged (in Hungarian)**

In *Délmagyarország*, apropos of the appearance of the group's first *Nature Chemistry* article (2015)

**Achievements of chemists from the University of Szeged highlighted in the world-leading chemistry journal (in Hungarian)**

On the *homepage of SZTE*, apropos of the appearance of the group's first *Nature Chemistry* article (2015)

**Double inversion live on Hungarian Television (in Hungarian)**

*MTVA Ma reggel (from 2:36:13)*, apropos of the discovery of a new reaction pathway published in *Nature Communications* (2015)

**Groundbreaking discovery of Hungarian chemists (in Hungarian)**

*Index.hu*, apropos of the discovery of a new reaction pathway published in *Nature Communications* (2015)

**Discovery of a new reaction pathway (in Hungarian)**

*National Geographic Hungary*, apropos of the discovery of a new double-inversion mechanism for S_{N}2 reactions published in *Nature Communications* (2015)

**The chemist Gábor Czakó received the Junior Prima Prize (in Hungarian)**

*Délmagyar* (2012)

**Theoretical chemists find new dimension to rules for reactions (in English)**

*phys.org*, apropos of the *Science* paper and the modification of the Polanyi rules (2011)

**Gábor Czakó featured by the word-famous magazine (in Hungarian)**

*Délmagyar*, apropos of the *Science* highlight of the F + methane paper [*J. Am. Chem. Soc.*** 131**, 17534 (2009)] (2010)

© Created by Dóra Papp and Viktor Tajti