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
2018 -         Postdoctoral researcher, University of Szeged
Group of Dr. 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 projects
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
Vibrational mode-specific dynamics of the F(2P3/2) + C2H6 → HF + C2H5 reaction
D. Papp, G. Czakó
J. Chem. Phys., 2021, 155, 154302, (PDF)

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)

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)

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)

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)

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)

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 (PDF)

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)

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)

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)

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

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)

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)

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)

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

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

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 MTA, Veszprém, Hungary, 2018

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

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

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

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
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

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

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

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

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

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

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 experience
Mathematics in chemistry, seminar
Computational chemistry, seminar
Basic measurements is physics, laboratory

Supervision of the BSc thesis of Balázs Gruber, 2018, University of Szeged, Hungary