Homepage of Gábor Czakó

About

Assistant professor

Head of Computational Reaction Dynamics Research Group

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.

Curriculum vitae

Date of Birth: January 1, 1981
Place of Birth: Szentes, Hungary

Degrees and positions

2018Habilitation, University of Szeged, Szeged, Hungary
2017Doctor 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 - 2015Research Associate, Institute of Chemistry, Eötvös University, Budapest, Hungary
2008 - 2011Postdoctoral Fellow, Emory University, Atlanta, USA, in the group of Prof. Joel M. Bowman
2007Ph.D. in Theoretical Chemistry, Eötvös University, Budapest, Hungary, Advisors: Prof. Attila G. Császár and Dr. Viktor Szalay
2004M.Sc. in Chemistry, Eötvös University, Budapest, Hungary

Grants and fellowships

2017 - 2021NKFIH K-125317, Understanding and controlling the atomic-level dynamics of chemical reactions:
From fundamental processes to small biosystems (Principal Investigator)
2015 - 2017OTKA PD-111900, Dynamics of polyatomic chemical reactions (Principal Investigator)
2014 - 2017MTA-Bolyai, Atomic-level dynamics of chemical reactions (Principal Investigator)
2013 - 2014A1-MZPD-12-0138, Dynamics of fundamental bimolecular chemical reactions (Principal Investigator)
2012 - 2015MTA-Bolyai, Dynamics of fundamental bimolecular chemical reactions (Principal Investigator)
2012 - 2014OTKA NN-81072-91234, Tunneling in novel hydroxycarbenes (Participant)
2011 - 2014OTKA NK-83583, The fourth age of quantum chemistry (Participant)

Academic honors and awards

2018Science Prize of the Faculty of Science and Informatics, University of Szeged
2018Bolyai Plaquette of the Hungarian Academy of Sciences
2015Top Reviewer for The Journal of Chemical Physics 2014
2014Bolyai Research Fellowship of the Hungarian Academy of Sciences (36 months)
2013Magyary Fellowship (16 months)
2012Junior Prima Prize in the Hungarian Science Category
2012Bolyai Research Fellowship of the Hungarian Academy of Sciences (4 months)
2012Junior Polányi Prize (best physical chemist in Hungary under age 35)
2007Supervisor Award (National Competition of Research Students: II. place)
2006Supervisor Award (Eötvös Competition of Research Students: III. place)
2004 - 2007Hungarian State Doctoral Fellowship
2004Excellent Student of Faculty of Science of Eötvös University
2003 - 2004Scholarship of the Republic of Hungary
2003National Competition of Research Students: II. place
2002Eötvös Competition of Research Students: I. place
2000Young Talent of Szeged
1999 - 2000Prime Minister's Scholarship
1999Albert Szent-Györgyi Medal of the Hungarian Chemical Society and the Hungarian Society of Science
1999Silver Medal in the 31st International Chemistry Olympiad, Bangkok, Thailand

Visits

2006 WinterCenter for Computational Chemistry, Athens, Georgia USA (2 months)
2004 FallCenter for Computational Chemistry, Athens, Georgia USA (2 months)
2003 FallCenter for Computational Chemistry, Athens, Georgia USA (3 months)

Professional activities

Reviewer activities
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.
Memberships
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

Research

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 SN2 reactions and studied their dynamics with quasi-classical and/or quantum methods. Some of these studies were reported in high-profile multidisciplinary and chemistry journals such as Science, PNAS, Nature Chemistry, Nature Communications, JACS, and Chemical Science. We are currently extending our dynamics studies toward more complex systems from 7-9-atomic reactions to small biosystems.

My most important research accomplishments can be summarized as follows:

Potential energy surface developments

Development of full-dimensional ab initio PESs for the following reactions:
F + CH4, O + CH4, Cl + CH4, Br + CH4, F- + CH3F, F- + CH3Cl, F- + CH3I

Reaction and molecular dynamics computations

    Method developments

  • 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
  • Dynamics of the reactions of atoms with methane

  • 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 + CHD3 reaction
  • Dynamics of SN2 reactions

  • Revealing a double inversion mechanism for SN2 reactions
  • Uncovering unexpected leaving group effects for SN2 reactions
  • Deciphering front-side complex formation in SN2 reactions via dynamics mapping
  • Achieving unprecedented agreement with experiment on SN2 reaction dynamics

First-principles rotational-vibrational spectroscopy

Developments and applications of discrete variable representation-based methods and computer codes for computing ro-vibrational energy levels of triatomic and medium-size molecules

Non-Born-Oppenheimer computations

Adiabatic Jacobi corrections for H2+ and HD+

Publications

Number of peer-reviewed papers:79

Total citations:2440(2879)

Cumulative impact factor:378

H-index:30(33)


Web of Science(Google Scholar)

(As of September 20, 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 3B1 CH2
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 H2+-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-_CH4 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 + CH4 __> HF + CH3 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 H2+ 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 + CHD3 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 + CHD3(v1= 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 H3+ 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 + CHD3 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 + CH4 and F + CHD3 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 + CH4 __> HX + CH3 (X = F, Cl, Br, I) reactions via photodetachment of X-_CH4
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 (H2O)2 and (D2O)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(2P, 2P3/2) + CH4 __> HCl + CH3 and H + CH3Cl 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 + CH4(vb= 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(3P) + CHD3(vCH= 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 14NH3 and 14ND3 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 + CH4(v4/2=0,1) __> H + CH3Cl(n1n2n3n4n5n6) 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 + CHD3 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(3P) + CH4 __> OH + CH3 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-_CH4 and F-_CH2D2
J. Phys. Chem. A 117, 6975 (2013) PDF

G. Czakó
Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Br(2P, 2P3/2) + CH4 __> HBr + CH3 reaction
J. Chem. Phys. 138, 134301 (2013) PDF

D. Y. Wang and G. Czakó
Quantum dynamics study of the F + CH4 __> HF + CH3 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(3P) + CX4(vk=0,1) __> OX(v) + CX3(n1n2n3n4) [X = H and D] reactions on an ab initio potential energy surface
J. Phys. Chem. A 117, 6409 (2013) PDF

I. Szabó, A. G. Császár, and G. Czakó
Dynamics of the F- + CH3Cl __> Cl- + CH3F SN2 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(3P) + CH4 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 + CHD3 __> HCl + CD3 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 H2O...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(3P) + CHD3(v1=0,1, JK) __> OH + CD3 reactions
J. Phys. Chem. A 118, 11683 (2014) PDF

I. Szabó and G. Czakó
Revealing a double-inversion mechanism for the F- + CH3Cl SN2 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(3P) + CHD3(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- + CH3Y [X,Y = F, Cl, Br, I] SN2 reactions
J. Phys. Chem. A 119, 3134 (2015) PDF

H. Wang, Y. Qiu, G. Czakó, and H. F. Schaefer III
Pathways for the OH + Cl2 __> 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- + CH3F SN2 and proton-abstraction reactions
J. Chem. Phys. 142, 244301 (2015) PDF

I. Szabó and G. Czakó
Rotational mode specificity in the F- + CH3Y [Y = F and Cl] SN2 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 SN2 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 SN2 reaction dynamics
J. Phys. Chem. Lett. 7, 3322 (2016) PDF

I. Szabó and G. Czakó
Mode-specific multi-channel dynamics of the F- + CHD2Cl 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- + CH3I SN2 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- + CH3CH2Cl reaction
J. Phys. Chem. A 121, 2847 (2017) PDF

I. Szabó, B. Olasz, and G. Czakó
Deciphering front-side complex formation in SN2 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- + CH3I 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 + CHD3 using polarized scattering data
Nature Chem. 9, 1175 (2017) PDF

I. Szabó and G. Czakó
Dynamics and novel mechanisms of SN2 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 + CH4 __> H + CH3Cl 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- + NH2Y [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- + CH3I 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 CH3 and OH radicals at high temperatures determined by quasiclassical trajectory calculations
Energy Fuels DOI: 10.1021/acs.energyfuels.8b00989 (2018)

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- + CH3Y [Y = F, Cl, Br, I] SN2 reactions
J. Phys. Chem. A 122, 5773 (2018) PDF

B. Olasz and G. Czakó
Mode-specific quasiclassical dynamics of the F- + CH3I SN2 and proton-transfer reactions
J. Phys. Chem. A DOI: 10.1021/acs.jpca.8b08286 (2018)

Presentations

Conference lectures

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 H2+ 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 + CH4 __> HF + CH3 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 + CH4 __> HF + CH3 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 + CHD3 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 + CH3 __> Br + CH4 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 SN2 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: CH3 + HBr __> CH4 + 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 SN2 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 SN2 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 SN2 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 SN2 reactions on ab initio analytical potential energy surfaces
SN2 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)

Conference posters

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 H2+-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 H2+ and H3+ 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 + CH4 __> HF + CH3 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 + CH4 and F + CHD3 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-_CH4 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 SN2 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

Teaching

Computational (biological/bio) chemistry (BSc/MSc lecture)
  1. Mathematical and chemical basics, group theory
  2. Basics of classical and quantum mechanics
  3. The Born-Oppenheimer approximation
  4. 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
  5. Computations in solutions
  6. Basics of nuclear motion computations
    • Rigid rotation and harmonic vibration
  7. Basics of reaction dynamics
  8. Basics of programming
    • Theoretical methods in computer languages
Computational (biological/bio) chemistry (BSc/MSc computer class)
  1. Basics of Linux
  2. Programming in Fortran
  3. 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
Physical chemistry 1 (BSc seminar)
  1. Thermodynamics
  2. Electrochemistry
  3. Reaction kinetics
  4. Colloid chemistry
Physical chemistry 2 (BSc seminar)
  1. Basics of radiochemistry
  2. Basics of quantum mechanics and the electronic structures of atoms
  3. Description of chemical bonding
  4. Quantum mechanical description of chemical bonding and symmetry
  5. Basics of spectroscopy and rotational-vibrational spectra
  6. Magnetic spectroscopies
  7. Diffraction
Basics of quantum and computational chemistry (BSc lecture)
  1. Group theory
  2. Basics of classical and quantum mechanics
  3. Approximations of quantum chemistry (The Born-Oppenheimer approximation)
  4. Electronic structure computations
    • Ab initio methods (HF, MP2, CI, and CC)
    • DFT methods
    • Bases
  5. Reaction dynamics
    • Quasi-classical trajectory method
  6. Chemical graph theory and the QSPR/QSAR-modeling (Gyula Tasi)
Basics of quantum and computational chemistry (BSc computer class)
  1. Basics of Linux and Fortran
  2. 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
  3. Reaction dynamics
    • Reaction probability computations
  4. Chemical graph theory, linear fitting, and QSAR-modeling in practice (Gyula Tasi)
Computer modeling (in the material and medicine research) (MSc lecture)
  1. Formalisms and limits of classical mechanics
    • Newton, Lagrange, and Hamilton formalisms
    • Basics of the special relativity theory
  2. Postulates of quantum mechanics
  3. The Born-Oppenheimer approximation and beyond
  4. Basics of the variational and perturbational methods
  5. Electronic structure computation
    • HF, MP2, CI, CC, and MRCI ab initio methods
    • Spin-orbit couplings
    • Potential energy surfaces
  6. Nuclear motion computations
    • Rotation and vibration (anharmonic vibration and vibration-rotation coupling)
  7. Reaction dynamics
    • Quasi-classical trajectory method
    • Basics of quantum dynamics
Basics of molecular structure theory (MSc lecture)
  1. Introduction, historical overview
  2. The VSEPR theory and group theory (point groups)
  3. History and postulates of quantum mechanics
  4. Electronic structure of atoms
    • H atom, quantum numbers
    • Many electronic atoms
  5. Electronic structure of molecules
    • LCAO-MO theory
  6. Applied electronic structure computations
    • Orbital, orbital energy, electron correlation
    • Electronic structure methods
Advanced chemistry - physical chemistry (MSc lecture)
  1. Basics of mathematics and physics, molecular structure and symmetry
  2. Introduction to spectroscopy
  3. Molecular rotations
  4. Molecular vibrations
  5. Electron spectroscopy
  6. Nuclear magnetic resonance (NMR)
  7. Reaction dynamics
Dynamics of molecular vibrations and chemical reactions (PhD lecture)
  1. The Born-Oppenheimer approximation
  2. Basics of the variational and perturbational methods
  3. Potential energy surfaces
  4. 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
  5. Diatomic molecules (a ro-vibrational DVR code step by step)
  6. 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)

Media appearances

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 SN2 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