Homepage of Dóra Papp
Postdoctoral researcher

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-414

E-mail: dorapapp at chem.u-szeged.hu
Positions
2022           Short-term postdoctoral researcher, University of New Mexico
Group of Prof. Hua Guo
2018 -         Postdoctoral researcher, University of Szeged
Group of Prof. Gábor Czakó
Education
2013 - 2017 PhD in Theoretical Chemistry, Eötvös Loránd University
summa cum laude
Supervisors: Prof. Attila G. Császár and Dr. Tamás Szidarovszky
PhD Thesis: Variational determination of resonance states of weakly-bound molecular complexes (PDF)
2011 - 2013 MSc in Chemistry, Eötvös Loránd University
with honors
Supervisors: Prof. András Perczel and Dr. Tamás Beke-Somfai
MSc Thesis: Quantum chemical modeling of the unfolding of β-sheets aided by first layer water molecules (PDF)
2008 - 2011 BSc in Chemistry, Eötvös Loránd University
with honors
Supervisors: Prof. András Perczel and Dr. Gábor Pohl
BSc Thesis: A quantum chemical study on the stability of amyloid structures (in Hungarian) (PDF)
Short research project
2013           Chalmers University of Technology, Gothenburg, Sweden (6 months)
Group of Prof. Bengt Nordén
Research topic: Mechanical force induced unfolding of β-sheet motifs aided by first layer water molecules (quantum chemical study)
Publications
[23] Benchmark ab initio characterization of the multi-channel Cl + CH3X [X = F, Cl, Br, I] reactive potential energy surfaces
D. R. Gál, D. Papp*, G. Czakó
Phys. Chem. Chem. Phys., 2024, accepted

[22] Dynamics of the HCl + C2H5 multi-channel reaction on a full-dimensional ab initio potential energy surface
K. Horváth, V. Tajti, D. Papp*, G. Czakó
J. Phys. Chem. A, 2024, DOI: 10.1021/acs.jpca.4c02042

[21] First-principles mode-specific reaction dynamics
G. Czakó, B. Gruber, D. Papp, V. Tajti, D. A. Tasi, C. Yin
Phys. Chem. Chem. Phys., 2024, DOI: 10.1039/D4CP00417E, Perspective (PCCP 25th Anniversary Collection)

[20] Imaging the ion-molecule reaction dynamics of O + CD4
A. Ayasli, P. Tóth, T. Michaelsen, T. Gstir, F. Zappa, D. Papp, G. Czakó, R. Wester
J. Phys. Chem. A, 2024, 128, 3078, (PDF)

[19] Phosphorus-centered ion-molecule reactions: benchmark ab initio characterization of the potential energy surfaces of the X + PH2Y [X, Y = F, Cl, Br, I] systems
B. Ballay, T. Szűcs, D. Papp*, G. Czakó
Phys. Chem. Chem. Phys., 2023, 25, 28925, (PDF)

[18] Alternating stereospecificity upon central-atom change: Dynamics of the F + PH2Cl SN2 reaction compared to its C- and N-centered analogues
A. Giricz, G. Czakó, D. Papp*
Chem. Eur. J., 2023, 29, e202302113, Selected as publication of the month by the Hungarian Academy of Sciences (PDF)

[17] CH4.F revisited: full-dimensional ab initio potential energy surface and variational vibrational states
D. Papp*, V. Tajti, G. Avila, E. Mátyus, G. Czakó
Mol. Phys., 2023, 126, e2113565, (PDF)

[16] Rotational mode-specificity in the Cl + C2H6 → HCl + C2H5 reaction
D. Papp*, G. Czakó
J. Phys. Chem. A, 2022, 126, 2551, (PDF)

[15] Vibrational mode-specific dynamics of the F(2P3/2) + C2H6 → HF + C2H5 reaction
D. Papp*, G. Czakó
J. Chem. Phys., 2021, 155, 154302, (PDF)

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

[13] Structural water stabilizes protein motifs in liquid protein phase: the folding mechanism of short β-sheets coupled to phase transition
D. Papp, I. C. Szigyártó, B. Nordén, A. Perczel, T. Beke-Somfai
Int. J. Mol. Sci., 2021, 22, 8595, (PDF)

[12] Facilitated inversion complicates the stereodynamics of an SN2 reaction at nitrogen center
D. Papp*, G. Czakó
Chem. Sci., 2021, 12, 5410−5418, Front cover (PDF)

[11] First-principles reaction dynamics beyond six-atom systems
G. Czakó, T. Győri, D. Papp, V. Tajti, D. A. Tasi
J. Phys. Chem. A, 2021, 125, 2385−2393, Perspective & Front cover (PDF)

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

[9] Theory finally agrees with experiment for the dynamics of the Cl + C2H6 reaction
D. Papp, V. Tajti, T. Győri, G. Czakó
J. Phys. Chem. Lett., 2020, 11, 4762−4767, Selected as publication of the month by the Hungarian Academy of Sciences (PDF)

[8] Exact quantum dynamics background of dispersion interactions: case study for CH4.Ar in full (12) dimensions
G. Avila, D. Papp*, G. Czakó, E. Mátyus
Phys. Chem. Chem. Phys., 2020, 22, 2792–2802, selected as 2020 HOT PCCP Article (PDF)

[7] Benchmark ab initio and dynamical characterization of the stationary points of reactive atom + alkane and SN2 potential energy surfaces
G. Czakó, T. Győri, B. Olasz, D. Papp, I. Szabó, V. Tajti, D. A. Tasi
Phys. Chem. Chem. Phys., 2020, 22, 4298–4312, Perspective & Front cover (PDF)

[6] Detailed benchmark ab initio mapping of the potential energy surfaces of the X + C2H6 [X = F, Cl, Br, I] reactions
D. Papp*, B. Gruber, G. Czakó
Phys. Chem. Chem. Phys., 2019, 21, 396–408 (PDF)

[5] Rovibrational resonances in H2He+
D. Papp, A. G. Császár, K. Yamanouchi, T. Szidarovszky
J. Chem. Theory Comput., 2018, 14(3), 1523-1533 (PDF)

[4] A general variational approach for computing rovibrational resonances of polyatomic molecules. Application to the weakly bound H2He+ and H2·CO systems
D. Papp, T. Szidarovszky, A. G. Császár
J. Chem. Phys., 2017, 147, 094106 (PDF)

[3] Complex rovibrational dynamics of the Ar·NO+ complex
D. Papp, J. Sarka, T. Szidarovszky, A. G. Császár, E. Mátyus, M. Hochlaf, T. Stoecklin
Phys. Chem. Chem. Phys., 2017, 19(12), 8123–8622, Front cover (PDF)

[2] Four faces of the interaction between ions and aromatic rings
D. Papp, P. Rovó, I. Jákli, A. G. Császár, A. Perczel
J. Comput. Chem., 2017, 38, 1762–1773 (PDF)

[1] The role of entropy in initializing the aggregation of peptides: A first principle study on oligopeptide oligomerization
G. Pohl, I. Jákli, I. G. Csizmadia, D. Papp, G. F. Matías, A. Perczel
Phys. Chem. Chem. Phys., 2012, 14(4), 1507–1516 (PDF)

Conference talks
[13] Modelling the impact of the central atom and the leaving group on the dynamics of SN2 reactions
D. Papp, L. C. Erdei, D. R. Gál, A. Giricz, R. S. Gyimesi, G. Czakó
KeMoMo-QSAR Symposium, Szeged, Hungary, 2024

[12] Theoretical investigation of the effect of the central atom in the dynamics of ion-molecule reactions
D. Papp, L. C. Erdei, D. R. Gál, A. Giricz, R. S. Gyimesi, G. Czakó
Meeting of the Reaction Kinetics and Photochemistry Working Group of the Hungarian Academy of Sciences, Balatonvilágos, Hungary, 2024

[11] Creating chemical-reaction movies based on automated modeling
D. Papp
Lennard-Jones Centre Discussion Group series, University of Cambridge, UK, 2024, Invited talk

[10] Vibrational-, rotational- and stereo-specificity in the dynamics of atom + ethane and N/P-centered SN2 reactions
D. Papp, A. Giricz, G. Czakó
Stereodynamics Conference, Rethymnon, Crete, Greece, 2022, Invited talk

[9] Vibrational dynamics of the CH4.Ar and the CH4.F complexes on spectroscopic-quality potential energy surfaces
D. Papp, G. Czakó
Meeting of the Reaction Kinetics and Photochemistry Working Group of the Hungarian Academy of Sciences, Mátrafüred, Hungary, 2022

[8] Dynamics of atom + ethane and nitrogen-centered SN2 reactions
D. Papp, G. Czakó
Meeting of the Reaction Kinetics and Photochemistry Working Group of the Hungarian Academy of Sciences, Mátrafüred, Hungary, 2021

[7] Dynamics of atom + ethane and nitrogen-centered SN2 reactions
D. Papp, G. Czakó
KeMoMo-QSAR Symposium, Szeged, Hungary, 2021

[6] Colorful quantum chemistry: from small molecules to the modeling of proteins
D. Papp
"Young chemists serving science" lecture day of the Hungarian Academy of Sciences, Szeged, Hungary, 2019

[5] Detailed benchmark ab initio mapping of the potential energy surfaces of the X + C2H6 [X = F, Cl, Br, I] reactions
D. Papp, B. Gruber, G. Czakó
Meeting of the Reaction Kinetics and Photochemistry Working Group of the Hungarian Academy of Sciences, Veszprém, Hungary, 2018

[4] Computation of unbound states of van der Waals complexes
D. Papp, T. Szidarovszky, T. Stoecklin, A. G. Császár
AMMB meeting, Mátrafüred, Hungary, 2016

[3] Computation of unbound states of van der Waals complexes
D. Papp, T. Szidarovszky, T. Stoecklin, A. G. Császár
Graduate Conference on Theoretical Chemistry, Keszthely, Hungary, 2016

[2] Rovibrational states of Ar·NO+ below and above dissociation
D. Papp, T. Szidarovszky, J. Sarka, T. Stoecklin, M. Hochlaf, A. G. Császár
The 14-th Central European Symposium on Theoretical Chemistry, Banská Bystrica, Slovakia, 2015

[1] Quantum chemical modeling of anion-aromatic interactions in proteins
D. Papp, P. Rovó, T. Földes, I. Jákli, A. Perczel
KeMoMo-QSAR Symposium, Szeged, Hungary, 2012

Posters
[8] Dynamics of atom + ethane and N/P-centered ion + molecule reactions
D. Papp, G. Czakó
Molecular Interactions and Dynamics Gordon Research Conference, Boston, USA, 2022

[7] Benchmark ab initio study of the X + C2H6 [X = F, Cl, Br, I] systems, dynamics of the X + C2H6 [X = F, Cl] reactions, and PESs for spectroscopy
D. Papp, G. Czakó
International Workshop on Quantum Reactive Scattering, Tokyo, Japan, 2019

[6] Benchmark ab initio study of the X + C2H6 [X = F, Cl, Br, I] systems, dynamics of the X + C2H6 [X = F, Cl] reactions, and PESs for spectroscopy
D. Papp, G. Czakó
International Symposium on Molecular Beams, Edinburgh, Scotland, 2019

[5] Rovibrational resonances in H2He+
D. Papp, A. G. Császár, K. Yamanouchi, T. Szidarovszky
Anharmonicity in medium-sized molecules and clusters, Budapest, Hungary, 2018

[4] Bound and unbound rovibrational states of ArNO+
D. Papp, T. Szidarovszky, J. Sarka, T. Stoecklin, M. Hochlaf, A. G. Császár
Anharmonicity in medium-sized molecules and clusters, Madrid, Spain, 2015

[3] Computing resonance states of polyatomic molecules: Vibrational resonance states of the Ne trimer
D. Papp, T. Szidarovszky, A. G. Császár
The 23rd International Conference on High Resolution Molecular Spectroscopy, Bologna, Italy, 2014

[2] Aromatic-anion interaction in the perspective of a new portable NBO visualization program
I. Jákli, A. Móricz, D. Papp, A. Perczel
The 9th European Conference of Computational Chemistry, Sopron, Hungary, 2013

[1] Analysis of the stability of amyloid structures in proteins
G. Pohl, I. Jákli, I. G. Csizmadia, D. Papp, G. F. Matías, A. Perczel
The Student Scientific Conference on Biotechnology and Biomedicine, Brno, Czech Republic, 2012

Awards, prizes, fellowships
Campus Hungary Scholarship for Professional Practice, 2013 (6 months, Gothenburg, Sweden)
Scholarship of the Hungarian Republic, 2011/2012
Eötvös University Competition of Research Students: 1st place, 2011

Teaching
Mathematical Chemistry, MSc lecture and seminar, 2024- (University of Szeged)
Physical Chemistry 2, BSc seminar, 2022- (University of Szeged)
Molecular Modeling, BSc lecture, 2022- (University of Szeged)
Molecular Modeling, BSc computer class, 2022- (University of Szeged)

Computational chemistry, computer class, 2013-2016 (Eötvös Loránd Unversity)
Mathematics in chemistry, seminar, 2014 (Eötvös Loránd Unversity)
Basic measurements is physics, laboratory practice, 2014 (Eötvös Loránd Unversity)

Supervision
BSc research of Laura Erdei, 2024, University of Szeged, Student Research Competition of the Institute of Chemistry: 1st place
BSc research of Dorina Gál, 2024, University of Szeged, Student Research Competition of the Institute of Chemistry: 1st place
BSc research of Réka Gyimesi, 2024, University of Szeged, Student Research Competition of the Institute of Chemistry: 2nd place
BSc research of Anett Giricz, 2022, University of Szeged, Student Research Competition of the Institute of Chemistry: 1st place, National Student Research Competition: 3rd place
BSc research of Balázs Gruber, 2018, University of Szeged