Homepage of Csaba Fábri

Csaba Fábri

Laboratory of Physical Chemistry

ETH Zürich

Vladimir Prelog Weg 1-5/10

8093 Zürich, Switzerland

Office: HCI E243

Phone: +41 44 63 34 525

Email: cfabri at ethz.ch

Education and employment



2013-		Postdoctoral research associate, ETH Zürich
		Group of Prof. Martin Quack (http://www.ir.ethz.ch)
2011-2013		ChemAxon Ltd (www.chemaxon.com)
		Development of NMR and aequous solubility predictors
2009-2013		PhD in Theoretical Chemistry, Eötvös Loránd University
		Group of Prof. Attila G. Császár (lmsd.chem.elte.hu)
		PhD Thesis: Quantum chemical computation and characterization of rotational-vibrational states of semirigid and flexible polyatomic molecules
2004-2009		MSc in Chemistry, Eötvös Loránd University
		Supervisor: Prof. Attila G. Császár
		MSc Thesis: Adalékok molekulák rezgési-forgási színképének számításához (in Hungarian)

Short research projects

10/2010 - 11/2010		Center for Computational Chemistry, Athens, GA, USA
		Group of Prof. Wesley D. Allen
		Research topic: Variational and VPT2 computation of zero-point vibrational energies (3 weeks)

Research articles

Tunneling and Parity Violation in Trisulfane (HSSSH): An Almost Ideal Molecule for Detecting Parity Violation in Chiral Molecules,
C. Fábri, L. Horny, M. Quack, Phys. Chem. Chem. Phys., in press (2015).
Modelling Rotations, Vibrations, and Rovibrational Couplings in Astructural Molecules – A Case Study Based on the H₅⁺ Molecular Ion,
J. Sarka, C. Fábri, T. Szidarovszky, A. G. Császár, Z. Lin, A. B. McCoy, Mol. Phys., 113, 1873 (2015).
A hybrid variational-perturbational nuclear motion algorithm,
C. Fábri, T. Furtenbacher, and A. G. Császár, Mol. Phys., 112(18), 2462 (2014).
Communication: Rigidity of the Molecular Ion H₅⁺,
C. Fábri, J. Sarka, and A. G. Császár, J. Chem. Phys., 140, 051101 (2014).
Numerically constructed internal-coordinate Hamiltonian with Eckart embedding and its application for the inversion tunnelling of ammonia,
C. Fábri, E. Mátyus, and A. G. Császár, Spectrochim. Acta A, 119, 84 (2014).
Analysis of the Rotational-Vibrational States of the Molecular Ion H₃⁺,
T. Furtenbacher, T. Szidarovszky, E. Mátyus, C. Fábri, and A. G. Császár, J. Chem. Theory Comput., 9, 5471, (2013).
MARVEL Analysis of the Rotational-Vibrational States of the Molecular Ions H₂D⁺ and D₂H⁺,
T. Furtenbacher, T. Szidarovszky, C. Fábri, and A. G. Császár, Phys. Chem. Chem. Phys., 15, 10181, (2013).
Reduced-Dimensional Quantum Computations for the Rotational-Vibrational Dynamics of F^--CH₄ and F^--CH₂D₂,
C. Fábri, A. G. Császár, and G. Czakó, J. Phys. Chem. A, 117(32), 6975, (2013).
IUPAC Critical Evaluation of the Rotational-Vibrational Spectra of Water Vapor. Part III. Energy Levels and Transition Wavenumbers for H₂¹⁶O,
J. Tennyson, P. F. Bernath, L. R. Brown, A. Campargue, A. G. Császár, L. Daumont, R. R. Gamache, J. T. Hodges, O. V. Naumenko, O. L. Polyansky, L. S. Rothman, A. C. Vandaele, N. F. Zobov, A. R. Al Derzi, I. I. Mizus, C. Fábri, A. Z. Fazliev, T. Furtenbacher, I. F. Gordon, and L. Lodi, J. Quant. Spectr. Rad. Transfer, 117, 29, (2013).
Temperature-Dependent, Effective Structures of the ¹⁴NH₃ and ¹⁴ND₃ Molecules,
I. Szabó, C. Fábri, G. Czakó, E. Mátyus, and A. G. Császár, J. Phys. Chem., 116(17), 4356-4362, (2012).
The Role of Axis Embedding on Rigid Rotor Decomposition (RRD) Analysis of Variational Rovibrational Wave Functions,
T. Szidarovszky, C. Fábri, and A. G. Császár, J. Chem. Phys., 136, 174112, (2012).
The Fourth Age of Quantum Chemistry: Molecules in Motion,
A. G. Császár, C. Fábri, T. Szidarovszky, E. Mátyus, T. Furtenbacher, and G. Czakó, Phys. Chem. Chem. Phys., 14(3), 1085-1106, (2012).
Variational Quantum Mechanical and Active Database Approaches to the Rotational-Vibrational Spectroscopy of Ketene,
C. Fábri, E. Mátyus, T. Furtenbacher, B. Mihály, T. Zoltáni, L. Nemes, and A. G. Császár, J. Chem. Phys., 135, 094307, (2011).
Rotating Full- and Reduced-Dimensional Quantum Chemical Models of Molecules,
C. Fábri, E. Mátyus, and A. G. Császár, J. Chem. Phys., 134, 074105, (2011).
Gas-Phase and Ar-Matrix SQM Scaling Factors for Various DFT Functionals with Basis Sets Including Polarization and Diffuse Functions,
C. Fábri, T. Szidarovszky, G. Magyarfalvi, and Gy. Tarczay, J. Phys. Chem. A, 115 (18), 4640-4649, (2011).
Assigning Quantum Labels to Variationally Computed Rotational-Vibrational Eigenstates of Polyatomic Molecules,
E. Mátyus, C. Fábri, T. Szidarovszky, G. Czakó, W. D. Allen, and A. G. Császár, J. Chem. Phys., 133, 034113, (2010).
Adiabatic Jacobi Corrections on the Vibrational Energy Levels of H₂⁺ Isotopologues,
C. Fábri, G. Czakó, G. Tasi, and A. G. Császár, J. Chem. Phys., 130, 134314, (2009).

Talks

2013		C. Fábri: Nuclear motion computations for medium-sized molecules
		ETH, Zurich, Switzerland
2012		C. Fábri: Spinning up new predictors: introducing NMR and solubility
		ChemAxon USUGM, Wellesley, MA, USA
2012		C. Fábri, E. Mátyus, A. G. Császár: Tunneling in GENIUSH
		Justus Liebig University, Giessen, Germany
2012		C. Fábri: Spinning up new predictors: introducing NMR and solubility
		ChemAxon EUGM, Budapest, Hungary
2010		C. Fábri, E. Mátyus, A. G. Császár: Rotational-vibrational states of many-atomic molecules (in Hungarian)
		14^th International Chemistry Conference, Kolozsvár, Romania
2010		C. Fábri: Variational rotational-vibrational computations for medium-sized molecules
		Center for Computational Chemistry, University of Georgia, Athens, GA, USA
2010		A. Császár, E. Mátyus, G. Czakó, C. Fábri, T. Furtenbacher, T. Szidarovszky: Quantum Spectroscopy
		23^rd Austin Symposium on Molecular Structure and Dynamics, Austin, TX, USA
2009		C. Fábri, G. Czakó, A. G. Császár: Beyond the Born-Oppenheimer approximation: vibrations of the H₂⁺ isotopologue (in Hungarian)
		12^th Material Structure Research Conference, Mátrafüred, Hungary
2009		A. G. Császár, T. Furtenbacher, E. Mátyus, G. Czakó, C. Fábri, T. Szidarovszky: Spectropedia
		Molecular Modeling in Chemistry and Biochemistry, Kolozsvár, Romania

Posters

2012		C. Fábri, A. G. Császár: Efficient rovibrational computations: the vibrational subspace method and the Eckart embedding using internal coordinates
		Anharmonicity in medium-sized molecules and clusters, Marne la Vallée, France
2011		C. Fábri, Attila G. Császár: Toward the line list of methane
		WATOC, Santiago de Compostela, Spain
2008		C. Fábri, T. Szidarovszky, G. Magyarfalvi, G. Tarczay: Transferable scaling factors for the analysis of gas-phase and matrix isolation vibrational spectra
		20^th International Conference on High Resolution Molecular Spectroscopy, Prague, Czech Republic
2007		G. Czakó, C. Fábri, A. G. Császár, V. Szalay, B. T. Sutcliffe, G. Tasi: Adiabatic Jacobi Corrections in H₂⁺-Like Systems
		Molecular Quantum Mechanics: Analytic Gradients and Beyond, A Conference in Honor of Peter Pulay, Budapest, Hungary

Teaching activity

Mathematics seminar for chemistry students
Quantum mechanics seminar for chemistry students
Reaction kinetics seminar for chemistry students

Awards, prizes, fellowships

Scholarship of the Hungarian Republic 2006/2007, 2007/2008, 2008/2009, ''Excellent student of the Faculty'' (Faculty of Sciences, Eötvös Lóránd University, 2007),