MTA-SZTE Lendület Computational Reaction Dynamics Research Group

About the CRD research group

Our research group was established in 2015 and received the support of the Momentum (Lendület) Program of the Hungarian Academy of Sciences in 2019. We focus on the computer simulation of chemical reactions. We seek deeper insight into the dynamics and mechanisms of chemical reactions by applying the laws of physics to the chemical problem utilizing the tools of mathematics and informatics. We can follow the chemical reactions step-by-step, thereby we may discover novel reaction mechanisms and we can improve our predictive knowledge on mode- and bond-selective chemical reactivity, which can allow controlling the outcome of a chemical reaction, which has always been the dream of chemists. We are interested in the reactions of few-atom systems, such as methane/ethane plus F, O, Cl, Br, and I, and the X- + CH3Y/CH3CH2Y [X, Y = F, Cl, Br, I, OH, etc.], bimolecular nucleophilic substitution (SN2) reactions, and reactions of small biosystems. We have active collaborations with world-leading experimental research groups from Taiwan to the USA.
About the CRD research group in numbers (since August of 2015)
Current members: 14
Publications: 23
PhD dissertations: 2
MSc theses: 2
BSc theses: 7
MSc project work: 4
Undergraduate research papers: 2

Members

Head of group
Dr. Gábor Czakó
Associate professor, Doctor of the Hungarian Academy of Sciences
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
Postdocs

Dr. Dóra Papp
(2018 - )
Office: BE-414
E-mail: dorapapp at chem.u-szeged.hu
Homepage
PhD students

Tibor Győri
PhD student (2018 - ), MSc student (2016-2018), BSc student (2015-2016)
Office: BE-414
E-mail: tiborgyri at gmail.com

Balázs Olasz
(2015 - )
Office: BE-418
E-mail: olasz.balazs at chem.u-szeged.hu

Viktor Tajti
PhD student (2019 - ), MSc student (2017-2019), BSc student (2016-2017)
Office: BE-414
E-mail: tajti.viktor at stud.u-szeged.hu

Domonkos Attila Tasi
(2017 - )
Office: BE-414
E-mail: dtasi at chem.u-szeged.hu
MSc students

Balázs Gruber
MSc student (2018 - ), BSc student (2017-2018)
E-mail: gbalazs96 at freemail.hu


László Krotos
(2016 - )
E-mail: krotoslaszlo at gmail.com


András Nacsa
Research associate (2018 - ), BSc student (2016-2018)
E-mail: nacsa.andras.bence at gmail.com


Erik Orján
MSc student (2018 - ), BSc student (2017-2018)
E-mail: eorjan at gmail.com

BSc students

Zsolt Kerekes
(2019 - )
E-mail: zsolt.kerekes999 at gmail.com


Anna Katinka Schmidt
(2019 - )
E-mail: anna_s at freemail.hu


Csenge Tokaji
(2019 - )
E-mail: tokajicsenge9 at gmail.com


Demeter Ván
(2017 - )
E-mail: hourous at gmail.com
Former members

Zita Fábián
MSc student, project work (2017)
E-mail: fabianzit at freemail.hu


Bálint Hajdu
MSc student, project work (2016)
E-mail: balinth11 at freemail.hu


Gyula Kovács
BSc student (2016-2017)
E-mail: gykovacs93 at gmail.com


Dr. István Szabó
PhD student (2012-2016)
Research associate, King's College London (2016-)
E-mail: istvan.szabo at kcl.ac.uk
Homepage


Gergő Péter Szekeres
MSc student, project work (2016)

Research

Benchmark ab initio thermochemistry

We employ modern electronic structure methods to determine the best technically feasible stationary-point properties, such as structures, relative energies, harmonic vibrational frequencies, for reactive chemical systems. The computed results provide benchmark thermochemical data and guide future experimental and theoretical investigations. Furthermore, the characterization of the stationary points is the first step toward developing potential energy surfaces for reaction dynamics studies.

Potential energy surface developments

Potential energy surfaces (PESs) govern the motions of the atoms in a chemical reaction. We develop analytical global PESs for reactive chemical systems by fitting high-level ab initio energy points. Our PESs allow efficient dynamical investigations usually with unprecedented detail and accuracy. We have accurate full-dimensional PESs for the X + CH4 [X = F, O, Cl, Br] and F- + CH3Y [Y = F, Cl, I] reactions and we are currently working on PES developments for several interesting chemical systems up to 10 atoms.

Reaction dynamics computations

With analytical PESs at hand we can study the reaction dynamics using the quasi-classical trajectory and/or, in collaboration with leading Chinese and American groups, quantum mechanical methods. The reaction dynamics computations follow the motions of the atoms step by step, thereby revealing novel reaction pathways and different outcomes of a chemical reaction. Furthermore, our simulations can help and motivate experimental investigations and resulted in active collaborations with top experimental research groups in Austria and Taiwan.

Dynamics of the reactions of atoms and radicals with alkanes

We have studied the dynamics of the reactions of methane with the F, O, Cl, and Br atoms leading to many groundbreaking discoveries such as the modifications of the rules of Nobel-laureate John Polanyi for polyatomic systems, vibrational and rotational mode specificity, angle-dependent barrier, novel reaction pathways, etc. Some of these findings were reported in the best scientific journals of the world such as Science, Nature Chemistry, PNAS, and JACS.

Dynamics of SN2 reactions

Bimolecular nucleophilic substitution (SN2) reactions play a central role in chemistry and biochemistry and their Walden-inversion mechanism has been known for more than a hundred years. Recently we initiated a novel way to study the dynamics of these SN2 reactions based on analytical PESs. Our simulations revealed (a) a new mechanisms, called double inversion, for SN2 reactions, (b) unexpected leaving group effects, (c) non-traditional dynamics involving front-side complex formation, (d) unprecedented agreement with experiment, etc. These results were published in high-impact journals, Nature Communications, Nature Chemistry, and Chemical Science, and were featured in the national and international media and on the front cover of the Journal of Physical Chemistry A.

Dynamics of small biosystems

We are currently working on novel techniques to represent PESs of small biosystems such as amino acids, thereby allowing the study of their conformational dynamics and reactions with atoms and radicals. Our simulations are expected to be more accurate and reliable than previous work that used classical force fields to represent PESs.

Publications since August of 2015

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 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- + 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 122, 8143 (2018) PDF

D. Papp, B. Gruber, and G. Czakó
Detailed benchmark ab initio mapping of the potential energy surfaces of the X + C2H6 [X = F, Cl, Br, I] reactions
Phys. Chem. Chem. Phys. 21, 396 (2019) PDF

B. Bastian, E. Carrascosa, A. Kaiser, J. Meyer, T. Michaelsen, G. Czakó, W. L. Hase, and R. Wester
Dynamics of proton transfer from ArH+ to CO
Int. J. Mass Spectrom. 438, 175 (2019) PDF

B. Olasz and G. Czakó
High-level-optimized stationary points for the F-(H2O) + CH3I system: Proposing a new water-induced double-inversion pathway
J. Phys. Chem. A 123, 454 (2019) PDF

B. Olasz and G. Czakó
Uncovering the role of the stationary points in the dynamics of the F- + CH3I reaction
Phys. Chem. Chem. Phys. 21, 1578 (2019) PDF

D. A. Tasi, Z. Fábián, and G. Czakó
Rethinking the X- + CH3Y [X = OH, SH, CN, NH2, PH2; Y = F, Cl, Br, I] SN2 reactions
Phys. Chem. Chem. Phys. 21, 7924 (2019) PDF

G. Czakó
Dynamics and mechanisms of fundamental chemical reactions
Magy. Kém. Foly. 125, 100 (2019) (in Hungarian) PDF

News

November 8, 2019

Gábor gives a talk in Mátrafüred at the meeting of the MTA Reaction Kinetics and Photochemistry Working Group.

November 7, 2019

Domonkos gives a talk in Mátrafüred at the meeting of the MTA Reaction Kinetics and Photochemistry Working Group.

November 6, 2019

Dóri gives a talk in the MTA-SZAB Hall at the "Young chemists serving science" lecture day.

October 30, 2019

Domonkos gives a talk at the Chemistry Lecture Days.

September 19, 2019

Gábor gives a talk at the seminar of the Department of Theoretical Physics.

September 18, 2019

Gábor is an invited speaker at the Eötvös Chemistry Workshop.

September 5, 2019

Our research group is introduced on the Quantum program of Szeged TV.

July 18, 2019

Our group hosts a Momentum grant party in our Department.

July 4, 2019

Gábor gives an invited talk in Tokyo at the Quantum Reactive Scattering (QRS) meeting.

July 3, 2019

Dóri presents her poster in Tokyo at the Quantum Reactive Scattering (QRS) meeting.

July 1, 2019

Gábor becomes Associate Professor.

June 27, 2019

Gábor receives the prestigious Momentum grant.

June 22, 2019

Five members of our group (Gábor, Dóri, Domonkos, Tibi, and Viktor) arrive in Edinburgh to participate at the International Symposium on Molecular Beams (ISMB).

June 6, 2019

Gábor gives a talk at the KeMoMo-QSAR symposium.

May 30, 2019

Csenge Tokaji (BSc student) joins our group.

May 30, 2019

Domonkos successfully passes his complex doctoral exam.

May 27, 2019

Demeter successfully defends his BSc theses.

May 15, 2019

Zsolt Kerekes (BSc student) joins our group.

May 14, 2019

Balázs gives a successful PhD pre-defense talk.

May 9, 2019

Domonkos receives certificate of the Talent scholarship in the PhD category.

May 6, 2019

Balázs successfully passes his final doctoral exam.

March 15, 2019

Domonkos and Zita's second paper on SN2 reactions has been accepted by PCCP.

February 4, 2019

Anna Schmidt (BSc student) joins our group.

February 1, 2019

Viktor begins his PhD work.

December 20, 2018

At 20:10 Balázs's JPCA paper is accepted. At 22:33 Balázs's PCCP paper is accepted.

December 20, 2018

Domonkos receives the National Young Talent Scholarship.

December 14, 2018

Viktor successfully defends his MSc dissertation.

December 4, 2018

Gábor's paper on the dynamics of proton transfer from ArH+ to CO, written in collaboration with the Wester group, has been accepted by Int. J. Mass Spectrom.

November 30, 2018

Dóri and Balázs Gruber's paper on the X + C2H6 [X = F, Cl, Br, I] reactions has been accepted by Phys. Chem. Chem. Phys.

November 22, 2018

Viktor wins 2nd place at the Research Student Competition of the University of Szeged.

November 8, 2018

Dóri, Domonkos, Viktor, Tibi, and Balázs give talks in Veszprém at the meeting of MTA Reaction Kinetics and Photochemistry Working Group.

October 16, 2018

Balázs and Domonkos give talks at the KEN conference.

October 15, 2018

Tibi wins an Excellence Prize of the Hungarian Chemical Society and gives an honorary talk at the KEN conference.

October 1, 2018

Balázs wins a 6-months Richter scholarship.

September 19, 2018

Balázs's paper on the mode-specific dynamics of the F- + CH3I reaction has been accepted by J. Phys. Chem. A.

July 7, 2018

Gábor receives the Science Prize of the Faculty of Science and Informatics.

June 29, 2018

Gábor receives his certificate of habilitation at the University of Szeged.

June 28, 2018

Gábor receives the Bolyai Plaquette from the president of the Hungarian Academy of Sciences.

June 7, 2018

Domonkos and Zita's paper on the OH- + CH3Y [Y = F, Cl, Br, I] SN2 reactions has been accepted by J. Phys. Chem. A.

June 4, 2018

Tibi successfully defends his MSc dissertation.

May 29, 2018

András, Erik, and Balázs successfully defend their BSc theses.

May 24, 2018

Balázs, Domonkos, Tibi, and Viktor give talks at the KeMoMo-QSAR 2018 Symposium.

May 9, 2018

Balázs's paper prepared in an international collaboration gets accepted in Science Advances.

May 9, 2018

Gábor gives a talk at the "Quantum Chemistry in Hungary" meeting of the Hungarian Academy of Sciences.

April 18, 2018

Gábor gives an invited talk at the Anharmonicity in medium-sized molecules and clusters (AMOC) Meeting in Budapest.

March 16, 2018

Tibi's first paper appears in J. Phys. Chem. A reporting an unprecedented investigation on the effects of the electronic structure theory on the dynamics of a chemical reaction.

February 27, 2018

Gábor gives a successful habilitation lecture.

January 23, 2018

Bálint’s paper on N-centered SN2 reactions appears in J. Phys. Chem. A.

January 1, 2018

Dóra Papp joins our group as a postdoctoral researcher.

December 12, 2017

Gábor gives an invited talk at a COST Workshop in Ciudad Real, Spain.

December 6, 2017

Gábor obtains his DSc degree and becomes the youngest doctor of the Hungarian Academy of Sciences.

November 30, 2017

Our invited Feature Article on SN2 reactions appears on the front cover of J. Phys. Chem. A.

November 21, 2017

Laci’s paper appears in J. Phys. Chem. A revealing novel mechanisms for the Cl + CH4 -> H + CH3Cl reaction.

October 29, 2017

Gábor gives an invited talk at an SN2 Reaction Dynamics Symposium held at an ACS Southwest Regional Meeting in Lubbock, Texas, USA.

September 12, 2017

Gábor’s new Nature Chemistry paper on the angle-dependent barrier of the Cl + CHD3 reaction appears in collaboration with the leading experimental group of Kopin Liu.

September 1, 2017

Domonkos Attila Tasi (PhD student), Balázs Gruber (BSc student), and Erik Orján (BSc student) join our group.

July 13, 2017

Gábor receives a four-year grant from the National Research, Development and Innovation Office (NKFIH).

July 10, 2017

István’s paper on the Cl- + CH3I reaction appears in J. Phys. Chem. A.

July 3, 2017

Gábor gives an invited talk at the XIV International Workshop on Quantum Reactive Scattering in Trieste, Italy.

June 29, 2017

Zita gives a successful talk about her MSc project work.

June 20, 2017

Gábor gives an invited talk at the 8th International Meeting on Atomic and Molecular Physics and Chemistry (IMAMPC) in Torun, Poland.

June 9, 2017

The TOP paper of István and Balázs appears in J. Phys. Chem. Lett. deciphering front-side complex formation in SN2 reactions via trajectory orthogonal projection (TOP).

May 26, 2017

Gyula defends his BSc dissertation.

March 24, 2017

Viktor’s paper on the best ab initio study for the F- + CH3CH2Cl reaction appears in J. Phys. Chem. A.

March 7, 2017

Demeter Ván (BSc student) joins our group.

February 15, 2017

Balázs’s first paper on the potential energy surface and dynamics of the F- + CH3I reaction has been accepted in Chemical Science.

February 1, 2017

László Krotos (MSc student) joins our group.

January 26, 2017

Bálint gives a successful talk about his MSc project work.

January 25, 2017

Gábor defends his Doctor of the Hungarian Academy of Sciences (DSc) dissertation.

December 22, 2016

Viktor defends his BSc dissertation.

November 24, 2016

Tibi wins 1st place at the Research Student Competition of the University of Szeged.

October 3, 2016

István’s paper on the multi-channel mode-specific dynamics of the F- + CHD2Cl reaction appears in J. Chem. Phys.

September 1, 2016

Many new students, Zita Fábián (MSc), Bálint Hajdu (MSc), Gyula Kovács (BSc), András Nacsa (BSc), and Viktor Tajti (BSc), join our group.

August 9, 2016

Our paper on the highest-dimensional quantum dynamics on a SN2 reaction appears in J. Phys. Chem. Lett. in collaboration with Professors Minghui Yang and Hua Guo.

July 12, 2016

István defends his PhD dissertation entitled “Dynamics of biomolecular nucleophilic substitution and proton-transfer reactions on global ab initio potential energy surfaces”. He continues his work in the King’s College London, as a postdoctoral associate in the group of Professor Rosta.

May 24, 2016

Tibi defends his BSc dissertation and Gergő gives a successful talk about his MSc project work.

February 1, 2016

Gergő Szekeres joins us as a MSc project student.

November 30, 2015

Our paper appears in Nature Chemistry on the unexpected leaving group effect in SN2 reactions in collaboration with the Wester group in Innsbruck.

November 17, 2015

Our paper [Nature Communications 6, 5972 (2015)], which was previously highlighted by the National Geographic Hungary, Index.hu, and the Hungarian Television, on the new double-inversion mechanism becomes a “Highly Cited Paper” on Web of Science.

September 7, 2015

Gábor gives an invited talk at the 14th Central European Symposium on Theoretical Chemistry (CESTC) in Banská Bystrica, Slovakia.

September 1, 2015

István Szabó (research assistant), Balázs Olasz (PhD student), and Tibor Győri (BSc student) join the group.

August 1, 2015

Gábor Czakó joins the Faculty of the University of Szeged as Assistant Professor and becomes the head of the new Computational Reaction Dynamics Research Group.

Media appearances

Our group on Szeged Television (in Hungarian)
Szeged TV Quantum (from 7:15), apropos of receiving the Lendület grant (2019)

Energy efficiency research in Szeged: Group of Gábor Czakó may join the international frontline (in Hungarian)
In Délmagyarország, apropos of receiving the Lendület grant (2019)

Gábor Czakó receives Momentum research grant (in English)
On the homepage of Emory University, apropos of receiving the Momentum (Lendület) grant (2019)

Two researchers of the University of Szeged, Gábor Czakó and Éva Anna Enyedy won at the MTA Lendület program in 2019 (in Hungarian)
On the homepage of SZTE, apropos of receiving the Lendület grant (2019)

From the medieval music records to the risk prediction of the coronary artery disease – the new winners of the MTA Lendület program (in Hungarian)
On the homepage of the Hungarian Academy of Sciences, apropos of receiving the Lendület grant (2019)

Collaboration of theory and experiment (in Hungarian)
Interview about our research in the Journal of the Hungarian Chemical Society (Magyar Kémikusok Lapja) (2019)

Publishing and programming (in Hungarian)
In CAMPUS Plusz (eduline), about our research group in a HVG magazine (2018)

Breaking the bond: To take part or not? (in English)
On ScienceDaily, apropos of the appearance of a Science Advances article (2018)

Theoretical chemistry and non-linear dynamics research in the Institute of Chemistry of the University of Szeged (in Hungarian)
About our research group in the Journal of the Hungarian Chemical Society (Magyar Kémikusok Lapja) (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)

© Created by Dóra Papp and Viktor Tajti