Homepage of Edit Mátyus

Edit Mátyus, Dr.

Laboratory of Molecular Structure and Dynamics

Institute of Chemistry

Eötvös University

Pázmány Péter sétány 1/A

H-1117 Budapest, Hungary

Office: 155 (Chemistry Building)

Phone: +36 1 372 2500 / 1137

Email: matyus at chem.elte.hu

Education and employment



01/2012-		Research associate, Eötvös University
		Group of Prof. Attila G. Császár
01/2010-12/2011		ETH Fellow, ETH Zürich
		Group of Prof. Markus Reiher
		Research topic: Development of novel quantum mechanical approaches for the solution of the many-particle problem in chemistry
09/2009-12/2009		Predoc/Postdoc, Eötvös University
		Group of Prof. Attila G. Császár
		Research topic: Ab initio molecular spectroscopy and reaction kinetics
2006-2009		PhD (summa cum laude) in Theoretical Chemistry, Eötvös University
		Group of Prof. Attila G. Császár
		Thesis: Universal variational approaches to the quantum nuclear motion problem
2001-2006		MSc in Chemistry (with Honors), Eötvös University
		Supervisors: Dr. György Tarczay and Dr. Gábor Magyarfalvi
		MSc Thesis: Matrix isolation and Jet-FTIR spectroscopic experiments

Short research projects

06/2009-08/2009		Princeton University, NJ, USA (3 months)
		Group of Prof. Herschel A. Rabitz
		Research topic: Quantum control of molecular systems
04/2009		CCC, University of Georgia, Athens, GA, USA (2 weeks)
		Group of Prof. Wesley D. Allen
		Research topic: Computation of quartic force fields
11/2007-12/2007		HPC-Europa Programme, HLRS, Stuttgart, Germany (6 weeks)
		Research topic: Parallelization of variational (ro)vibrational computations using the Message Passing Interface
11/2005-12/2005		Georg-August-Universität, Göttingen, Germany (6 weeks)
		Group of Prof. Martin Suhm
		Research topic: Jet-FTIR study of blue- and red-shifting acetone-chloroform complexes

Research articles

Molecular structure calculations: a unified quantum mechanical description of electrons and nuclei using Gaussian geminals and the global vector representation,
E. Mátyus and M. Reiher, J. Chem. Phys., submitted (2012).
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 A, in press (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, 1085 (2012).
Extracting elements of molecular structure from the all-particle wave function,
E. Mátyus, J. Hutter, U. Müller-Herold, and M. Reiher, J. Chem. Phys. 135, 204302 (2011).
Variational quantum mechanical and active database approaches to the rotational-vibrational spectroscopy of ketene,
C. Fábri, E. Mátyus, T. Furtenbacher, L. Nemes, B. Mihály, T. Zoltáni, and A. G. Császár, J. Chem. Phys. 135, 094307 (2011).
On the emergence of molecular structure,
E. Mátyus, J. Hutter, U. Müller-Herold, and M. Reiher, Phys. Rev. A 83, 052512 (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).
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).
First-Principles Prediction and Partial Characterization of the Vibrational States of Water up to Dissociation,
A. G. Császár, E. Mátyus, T. Szidarovszky, L. Lodi, N. F. Zobov, S. V. Shirin, O. L. Polyansky, and J. Tennyson, J. Quant. Spectr. & Rad. Transf. 111, 1043 (2010).
Infrared signatures of the NCCO radical,
P. R. Schreiner, H. P. Reisenauer, E. Mátyus, A. G. Császár, A. Siddiqi, A. C. Simmonett, and W. D. Allen, Phys. Chem. Chem. Phys. 11, 10385 (2009).
Bridging theory with experiment: a benchmark study of thermally averaged structural and effective spectroscopic parameters of the water molecule,
G. Czakó, E. Mátyus, and A. G. Császár, J. Phys. Chem. A 113, 10000 (2009).
On the variational computation of a large number of vibrational energy levels and wave functions for medium-sized molecules,
E. Mátyus, J. Simunek, and A. G. Császár, J. Chem. Phys. 131, 074106 (2009).
Toward black-box-type full- and reduced-dimensional variational (ro)vibrational computations,
E. Mátyus, G. Czakó, and A. G. Császár, J. Chem. Phys. 130, 134112 (2009).
Capture of hydroxymethylene and its fast disappearance through tunnelling,
P. R. Schreiner, H. P. Reisenauer, F. C. Pickard, A. C. Simmonett, W. D. Allen, E. Mátyus, and A. G. Császár, Nature 453, 906 (2008).
Anchoring the absolute proton affinity scale,
G. Czakó, E. Mátyus, A. C. Simmonett, A. G. Császár, H. F. Schaefer III, and W. D. Allen, J. Chem. Theory Comp. 4, 1220 (2008).
Vibrational energy levels with arbitrary potentials using the Eckart-Watson Hamiltonians and the discrete variable representation,
E. Mátyus, G. Czakó, B. T. Sutcliffe, and A. G. Császár, J. Chem. Phys. 127, 084102 (2007).
An active database approach to complete rotational-vibrational spectra of small molecules,
A. G. Császár, G. Czakó, T. Furtenbacher, and E. Mátyus, Ann. Rep. Comp. Chem. 3, 155 (2007).
Conformers and Photochemistry of Propyl Nitrites: A Matrix Isolation Study,
E. Mátyus, G. Magyarfalvi, and G. Tarczay, J. Phys. Chem. A 111, 450 (2007).
Deconvolution of ultrafast kinetic data with inverse filtering,
Á. Bányász, E. Mátyus, and E. Keszei, Radiat. Phys. Chem. 72, 235 (2005).

Talks

Molecular structure calculation: a unified quantum mechanical description of electrons and nuclei,
- Eötvös University, Institute of Chemistry Seminar, February 2010 [in Hungarian]
Molecular structure computation without the Born-Oppenheimer approximation,
- Eötvös University, Molecular Spectroscopy Seminar, December 2010 [in Hungarian]
Quantum chemical computations without clamping the nuclei,
- ETH Zürich, Theoretical Chemistry Seminar, November 2010
Molecular structure computation without clamping the nuclei,
E. Mátyus, J. Hutter, U. Müller-Herold, and M. Reiher,
- Swiss Chemical Society, Fall meeting, Zürich, Switzerland, September 2010
Nonadiabatic quantum chemistry: Molecular structure calculation without clamping the nuclei,
E. Mátyus, J. Hutter, U. Müller-Herold, and M. Reiher,
- Quantum chemistry beyond the Arctic Circle, Tromso-Sommaroy, Norway, June 2010
Black-box-type variational approaches to the solution of the quantum nuclear motion problem,
- ETH Zürich, PC Kolloquium, April 2010
Solution of the Schrödinger equation without the introduction of the Born-Oppenheimer approximation,
- ETH Zürich, Theoretical Chemistry Seminar, March 2010
Tunneling in chemistry,
- Eötvös University, Kajtár Márton Commemorative Meeting, December 2009 [in Hungarian]
Universal variational approaches to the quantum nuclear motion problem,
- Eötvös University, Doctoral defense, November 2009 [in Hungarian]
Quantum control,
- Eötvös University, Molecular Spectroscopy Seminar, September 2009 [in Hungarian]
Ab initio molecular spectroscopy,
- Princeton University, Group Seminar, July 2009
Universal variational approaches to the quantum nuclear motion problem,
- ETH Zürich, Theoretical Chemistry Seminar, May 2009
- Center for Computational Chemistry, University of Georgia, Athens, USA, April 2009
Generic approaches to the variational nuclear motion problem,
- Institute for Theoretical Chemistry, Group Seminar, University of Stuttgart, Germany, November 2007
Acetone-chloroform complexes - A Jet-FTIR study,
- Seminar in Institute of Chemistry, Eötvös University, March 2006 [in Hungarian]
Photochemistry of matrix-isolated propyl nitrites,
- Georg-August-Universitaet, Group Seminar, Göttingen, November 2005

Popular talks

Theory of molecular motions,
- 3rd Bolyai Meeting of Graduate Students, Eötvös University, April 2009 [in Hungarian]
Lazy, hidden, strange - The chemistry of noble gases,
- Bolyai Conference, Eötvös University, March 2006 [in Hungarian]
Matrix isolation spectroscopy,
- Bolyai Seminar of undergraduate students, Eötvös University, October 2005 [in Hungarian]
Photochemistry of matrix isolated propyl nitrites,
- ''Eötvös Day'', May 2005 [in Hungarian]

Posters

Molecular structure calculations without the Born-Oppenheimer approximation,
E. Mátyus and M. Reiher,
- Anharmonicity in medium-sized molecules and clusters, Paris, France, April 2012
- 47th Symposium for Theoretical Chemistry, Sursee, Switzerland, August 2011
- Faraday Discussion 150: Frontiers in Spectroscopy, Basel, Switzerland, April 2011
Nonadiabatic quantum chemistry: Molecular structure computations without clamping the nucle,
E. Mátyus, J. Hutter, U. Müller-Herold, and M. Reiher,
- Mathematical Methods for Ab Initio Quantum Chemistry, Nice, France, November 2010
- 46th Symposium for Theoretical Chemistry, Münster, Germany, September 2010
- Swiss Chemical Society, Fall meeting, Zürich, Switzerland, September 2010
Universal approaches to the variational nuclear motion problem,
E. Mátyus, J. Simunek, G. Czakó and A. G. Császár,
- 20th International Conference on High Resolution Molecular Spectroscopy, Prague, Czech Republic, September 2008
Variational vibrational calculations in normal coordinates with arbitrary potentials,
E. Mátyus, G. Czakó, B. T. Sutcliffe, and A. G. Császár,
- Molecular Quantum Mechanics - Analytic Gradients and Beyond, An International Conference in Honor of Professor Peter Pulay, Budapest, Hungary, July 2007
Blue- and redshifting hydrogen bonds in isolated acetone-chloroform clusters,
- Review Colloquium, Göttingen, Germany, March 2006
Conformational analysis and photochemistry of matrix isolated propyl nitrites,
E. Mátyus, G. Magyarfalvi, and G. Tarczay,
- Physics and Chemistry of Matrix Isolated Species, Funchal, Portugal, July 2005

Awards, prizes, fellowships

Junior Prima Prize (2011), Wiley poster prize (46th STC, 09/2010), ETH Fellowship (2010-2011), Kajtár Márton Prize (2009), Hungarian State Eötvös Fellowship (3 months, 2009), Hungarian State Doctoral Fellowship (2006-2009), Scholarship of the Hungarian Republic (2003-2006), ''Excellent student of the Faculty'' (Faculty of Sciences, Eötvös University, 2003), Scholarship of the Prime Minister of Hungary and Szent-Györgyi commemorative medal (2000, 2001), Silver medal (International Chemistry Olympiad 2000, 2001)

Interview in the Chemical Journal for Secondary Schools ("KÖKÉL") XXXIX. - February 2012, Mi lett veled ifjú vegyÉSZ? [in Hungarian]