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: 18
Publications: 45
Nature Chemistry papers: 3
PhD dissertations: 2
MSc theses: 5
BSc theses: 10
MSc project work: 6
Undergraduate research reports: 3

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

Attila Dékány
(2020 - )
Office: BE-418
E-mail: dekanyattilaadam at gmail.com

Balázs Gruber
PhD student (2020 - ), MSc student (2018-2020), BSc student (2017-2018)
Office: BE-418
E-mail: gbalazs96 at gmail.com

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

András Nacsa
PhD student (2020 - ), Research associate (2018-2020), BSc student (2016-2018)
Office: BE-418
E-mail: nacsa.andras.bence at gmail.com

Tímea Szűcs
PhD student (2020 - ), Research associate (2020)
Office: BE-414
E-mail: szucsmeja at gmail.com

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

Domonkos Attila Tasi
(2017 - )
Office: BE-418
E-mail: dtasi at chem.u-szeged.hu
Research associates

László Krotos
Research associate (2017 - ), MSc student, project work (2017)
E-mail: krotoslaszlo at gmail.com


Demeter Ván
Research associate (2021 - ), MSc student (2019-2021), BSc student (2017-2019)
E-mail: hourous at gmail.com
MSc students

Zsolt Kerekes
MSc student (2021 - ), BSc student (2019-2021)
E-mail: zsolt.kerekes999 at gmail.com


Csenge Tokaji
MSc student (2021 - ), BSc student (2019-2021)
E-mail: tokajicsenge9 at gmail.com
BSc students

Anett Giricz
(2020 - )
E-mail: giricz.anett at gmail.com


Kitti Horváth
(2021 - )
E-mail: horikitti2000 at gmail.com


Máté Kígyósi
(2021 - )
E-mail: kigyosi.mate.munka at gmail.com


Barnabás Sipos
(2020 - )
E-mail: siposbi at protonmail.com


Petra Tóth
(2020 - )
E-mail: toth.petra.294 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. Balázs Olasz
PhD student (2015-2019)
E-mail: olasz.balazs at chem.u-szeged.hu


Erik Orján
MSc student (2018-2020), BSc student (2017-2018)
E-mail: eorjan at gmail.com


Paszkál Papp
MSc student, project work (2020)
E-mail: pacek97 at hotmail.com


Anna Katinka Schmidt
BSc student (2019-2020)
E-mail: anna_s at freemail.hu


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)



Dorina Szepesi
High-school research student (2020)
E-mail: dorinamano2003 at gmail.com


Adrián Traj
MSc student, project work (2020)
E-mail: trajadrian at gmail.com

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
Nat. 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
Nat. 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

G. Czakó, T. Győri, B. Olasz, D. Papp, I. Szabó, V. Tajti, and D. A. Tasi
Benchmark ab initio and dynamical characterization of the stationary points of reactive atom + alkane and SN2 potential energy surfaces
Phys. Chem. Chem. Phys. 22, 4298 (2020) Perspective Cover PDF

T. Győri and G. Czakó
Automating the development of high-dimensional reactive potential energy surfaces with the ROBOSURFER program system
J. Chem. Theory Comput. 16, 51 (2020) PDF Highly Cited Paper (as of May/June 2020)

G. Avila, D. Papp, G. Czakó, and E. Mátyus
Exact quantum dynamics background of dispersion interactions: case study for CH4.Ar in full (12) dimensions
Phys. Chem. Chem. Phys. 22, 2792 (2020) PDF Selected as a 2020 HOT PCCP article

D. A. Tasi, T. Győri, and G. Czakó
On the development of a gold-standard potential energy surface for the OH- + CH3I reaction
Phys. Chem. Chem. Phys. 22, 3775 (2020) Communication PDF Selected as a 2020 HOT PCCP article

D. Papp, V. Tajti, T. Győri, and G. Czakó
Theory finally agrees with experiment for the dynamics of the Cl + C2H6 reaction
J. Phys. Chem. Lett. 11, 4762 (2020) PDF

E. M. Orján, A. B. Nacsa, and G. Czakó
Conformers of dehydrogenated glycine isomers
J. Comput. Chem. 41, 2001 (2020) PDF

B. Gruber and G. Czakó
Benchmark ab initio characterization of the abstraction and substitution pathways of the OH + CH4/C2H6 reactions
Phys. Chem. Chem. Phys. 22, 14560 (2020) PDF

P. Papp, V. Tajti, and G. Czakó
Numerical separation of the front-side attack and double-inversion retention pathways of SN2 reactions
Chem. Phys. Lett. 755, 137780 (2020) PDF

D. Papp and G. Czakó
Full-dimensional MRCI-F12 potential energy surface and dynamics of the F(2P3/2) + C2H6 __> HF + C2H5 reaction
J. Chem. Phys. 153, 064305 (2020) PDF

P. Papp and G. Czakó
Rotational mode specificity in the F- + CH3I(v=0, JK) SN2 and proton-transfer reactions
J. Phys. Chem. A 124, 8943 (2020) PDF

G. Czakó, T. Győri, D. Papp, V. Tajti, and D. A. Tasi
First-principles reaction dynamics beyond six-atom systems
J. Phys. Chem. A 125, 2385 (2021) Perspective Cover PDF

D. Papp and G. Czakó
Facilitated inversion complicates the stereodynamics of an SN2 reaction at nitrogen center
Chem. Sci. 12, 5410 (2021) Cover PDF

A. B. Nacsa and G. Czakó
Benchmark ab initio proton affinity of glycine
Phys. Chem. Chem. Phys. 23, 9663 (2021) Cover PDF

T. Szűcs and G. Czakó
Benchmark ab initio stationary-point characterization of the complex potential energy surface of the multi-channel Cl + CH3NH2 reaction
Phys. Chem. Chem. Phys. 23, 10347 (2021) PDF

D. A. Tasi, C. Tokaji, and G. Czakó
A benchmark ab initio study of the complex potential energy surfaces of the OH + CH3CH2Y [Y = F, Cl, Br, I] reactions
Phys. Chem. Chem. Phys. 23, 13526 (2021) PDF Selected as a 2021 HOT PCCP article

J. Meyer, V. Tajti, E. Carrascosa, T. Győri, M. Stei, T. Michaelsen, B. Bastian, G. Czakó, and R. Wester
Atomistic dynamics of elimination and nucleophilic substitution disentangled for the F + CH3CH2Cl reaction
Nat. Chem. 13, 977 (2021) PDF

D. Papp, J. Li, H. Guo, and G. Czakó
Vibrational mode-specificity in the dynamics of the Cl + C2H6 __> HCl + C2H5 reaction
J. Chem. Phys. 155, 114303 (2021) PDF

V. Tajti, T. Győri, and G. Czakó
Detailed quasiclassical dynamics of the F- + CH3Br reaction on an ab initio analytical potential energy surface
J. Chem. Phys. 155, 124301 (2021) PDF

D. Papp and G. Czakó
Vibrational mode-specific dynamics of the F(2P3/2) + C2H6 __> HF + C2H5 reaction
J. Chem. Phys. 155, 154302 (2021) PDF

D. A. Tasi and G. Czakó
Uncovering an oxide ion substitution for the OH- + CH3F reaction
Chem. Sci. 12, 14369 (2021) Cover PDF Selected for the 2021 Chemical Science HOT Article Collection

A. Á. Dékány, G. Z. Kovács, and G. Czakó
High-level systematic ab initio comparison of carbon- and silicon-centered SN2 reactions
J. Phys. Chem. A 125, 9645 (2021) PDF

A. Á. Dékány and G. Czakó
Benchmark ab initio proton affinity and gas-phase basicity of α-alanine based on coupled-cluster theory and statistical mechanics
J. Comput. Chem. 43, 19 (2022) PDF

News

November 27, 2021

Petra gives a talk at Móra Interdisciplinary Conference.

November 22, 2021

Petra gives a talk at Móra Open University.

November 13, 2021

Gábor receives the Young Researcher of the Year certificate of merit.

November 10, 2021

Domonkos's oxide ion substitution paper is on the back cover of Chemical Science and has been selected for the 2021 Chemical Science HOT Article Collection!

November 10, 2021

Domonkos receives the Scholarship for the Young Talents of the Nation.

October 22, 2021

Balázs, Domonkos, and Timi give talks in Mátrafüred at the meeting of the MTA Reaction Kinetics and Photochemistry Working Group.

October 21, 2021

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

October 13, 2021

Attila and Gyula's paper on the C- vs. Si-centered SN2 reactions has been accepted by J. Phys. Chem. A.

October 13, 2021

Domonkos's paper on the discovery of a new oxide ion substitution pathway for the OH- + CH3F reaction has been accepted by Chem. Sci.

October 8, 2021

Csenge receives the Zoltán Bay scholarship from the Council of Gyula City.

October 6, 2021

Gábor gives a talk at the University of Pécs.

September 30, 2021

Dóri, Viktor, and András give talks at the KeMoMo-QSAR symposium.

September 28, 2021

Gábor gives an online invited talk at the "Machine Learning and Informatics for Chemistry and Materials" Telluride Workshop.

September 27, 2021

Attila's paper on the proton affinity of alanine has been accepted by J. Comput. Chem.

September 24, 2021

Dóri's paper on the mode-specific dynamics of the F + C2H6 reaction has been accepted by J. Chem. Phys.

September 1, 2021

Kitti Horváth (BSc student) joins our group.

August 30, 2021

Viktor and Tibi's paper on the dynamics of the F- + CH3Br reaction has been accepted by J. Chem. Phys.

August 28, 2021

Dóri's paper on the mode-specific dynamics of the Cl + C2H6 reaction has been accepted by J. Chem. Phys.

August 12, 2021

The homepage of the Hungarian Academy of Sciences features our Nature Chemistry article (see Press)!

August 10, 2021

The news about our Nature Chemistry paper appears on the homepage of the University and on the delmagyar.hu (see Press)!

August 9, 2021

Our Nature Chemistry paper has been published online!

August 2, 2021

The Momentum groups of our department appear on the delmagyar.hu (see Press).

July 27, 2021

The Momentum groups of our department are showcased on the homepage of the University (see Press).

July 6, 2021

Domonkos and Csenge's OH- + CH3CH2Y paper has been selected as a 2021 HOT PCCP article.

June 16, 2021

Csenge successfully defends her BSc theses.

June 15, 2021

Viktor and Tibi's paper has been accepted by Nature Chemistry!

June 15, 2021

Zsolt successfully defends his BSc theses.

May 31, 2021

Demeter successfully defends his MSc dissertation.

May 27, 2021

Domonkos, Tibi, and Attila give talks at the online meeting of the MTA Reaction Kinetics and Photochemistry Working Group.

May 24, 2021

Domonkos and Csenge's OH- + CH3CH2Y paper has been accepted by PCCP.

May 18, 2021

Balázs gives a talk at the Student Research (OTDK) Conference.

April 28, 2021

András's glycine paper is on the cover of PCCP!

April 21, 2021

Dóri's multiple-inversion paper is on the cover of Chemical Science!

April 13, 2021

Gábor gives a talk at the Bill Hase Memory Symposium of the 2021 Spring ACS Meeting.

April 2, 2021

Timi's Cl + CH3NH2 paper has been accepted by PCCP.

April 1, 2021

Our Perspective is on the cover of JPCA and has been among the Most Read articles!

March 29, 2021

András's paper on the proton affinity of glycine has been accepted by PCCP.

March 12, 2021

Dóri's paper revealing a multiple inversion mechanism for F- + NH2Cl has been accepted by Chem. Sci.

February 22, 2021

Gábor's portrait appears on the homepage of MTA showcasing the most successful researchers supported by the Bolyai Scholarship of the Hungarian Academy of Sciences (see Press).

February 16, 2021

Our Perspective article has been accepted by J. Phys. Chem. A.

February 3, 2021

Máté Kígyósi (BSc student) joins our group.

January 4, 2021

Gábor gives an online invited talk at the Beijing Institute of Technology.

November 11, 2020

Viktor successfully passes his complex doctoral exam.

November 6, 2020

Viktor gives a talk at the online meeting of the MTA Reaction Kinetics and Photochemistry Working Group.

October 2, 2020

Paszkál's paper on the JK-dependent dynamics of the F- + CH3I(JK) reaction has been accepted by J. Phys. Chem. A.

September 23, 2020

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

September 15, 2020

Tibi's ROBOSURFER article becomes a "Highly Cited Paper" (top 1% of its academic field) on Web of Science.

September 1, 2020

Balázs, András, and Timi begin their PhD work, and three BSc students (Anett Giricz, Barnabás Sipos, and Petra Tóth) join the group.

August 28, 2020

Timi successfully passes the entrance exam of the Doctoral School.

July 19, 2020

Dóri's paper on the PES and dynamics of the F + C2H6 reaction has been accepted by J. Chem. Phys.

July 7, 2020

Paszkál and Viktor's paper on the separation of the front-side attack and double-inversion SN2 pathways has been accepted by Chem. Phys. Lett.

June 26, 2020

András and Balázs successfully pass the entrance exam of the Doctoral School.

June 22, 2020

Balázs's OH + CH4/C2H6 paper has been accepted by PCCP.

June 10, 2020

Erik and András's paper on the conformers of dehydrogenated glycine isomers has been accepted by J. Comput. Chem.

June 1, 2020

Tímea Szűcs joins our group.

May 28, 2020

Balázs and Erik successfully defend their MSc dissertations.

May 27, 2020

Tibi successfully passes his complex doctoral exam.

May 22, 2020

Dóri, Viktor, and Tibi's paper on the PES and dynamics of the Cl + C2H6 reaction has been accepted by J. Phys. Chem. Lett.

May 22, 2020

Anna successfully defends her BSc theses.

April 6, 2020

Two of our papers (OH- + CH3I and CH4.Ar PESs) have been selected as 2020 HOT PCCP articles.

February 26, 2020

Our Perspective article is on the front cover of PCCP!

February 21, 2020

Our renewed offices are ready!

February 3, 2020

Tibi's ROBOSURFER paper is the most read article in JCTC for the previous 30 days. On January 16 it was 5th and on January 27 it was 4th among the most read articles.

February 3, 2020

Attila Dékány (PhD student), Paszkál Papp (MSc project student), and Adrián Traj (MSc project student) join our group.

January 27, 2020

Domonkos and Tibi's paper on the PES of the OH- + CH3I reaction has been accepted by PCCP as a Communication.

January 14, 2020

Dorina Szepesi (high-school research student) joins our group.

December 20, 2019

Dóri's CH4.Ar paper, written in collaboration with the Mátyus group (Eötvös University), has been accepted by PCCP.

December 18, 2019

Tibi's ROBOSURFER paper has been accepted by JCTC.

December 6, 2019

Balázs successfully defends his PhD dissertation.

December 6, 2019

Our Perspective article has been accepted by PCCP.

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.

April 4, 2019

Domonkos gives a talk in Debrecen at the I. FKF symposium.

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

Momentum researchers first identify the experimental fingerprint of a chemical reaction (in Hungarian)
On the homepage of MTA, apropos of the appearance of our 3rd Nature Chemistry article (2021)

Researchers at Szeged publish an article about the chemical reaction of a complex system (in Hungarian)
On Delmagyar.hu, apropos of the appearance of our 3rd Nature Chemistry article (2021)

Chemistry without chemicals – New Nature Chemistry article from the SZTE Czakó group (in Hungarian)
On the homepage of SZTE, apropos of the appearance of our 3rd Nature Chemistry article (2021)

Momentum: six researchers won support in Szeged (in Hungarian)
On Delmagyar.hu, introduction of the Momentum groups of our Department (2021)

The Department of Physical Chemistry and Materials Science at the University of Szeged is the most "Momentous" (in Hungarian)
On the homepage of SZTE, introduction of the Momentum groups of our Department (2021)

"Bolyaisok" – Gábor Czakó theoretical chemist (in Hungarian)
On the homepage of MTA, showcasing the most successful researchers supported by the Bolyai Scholarship of the Hungarian Academy of Sciences (2021)

University of Szeged gives prizes to its excellent teachers and researchers (in Hungarian)
On the homepage of SZTE, apropos of Gábor receiving the Young Researcher of the Year certificate of merit (2020)

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