Attila G. Császár

14 papers Journal 14
YearRankTypeTitle / Venue / Authors
2025 J jnl
MARVEL Analysis of High-Resolution Rovibrational Spectra of
J. Comput. Chem.
Ala'a A. A. Azzam, Jonathan Tennyson, Sergei N. Yurchenko, Tibor Furtenbacher, Attila G. Császár
2024 J jnl
MARVEL analysis of high-resolution rovibrational spectra of
J. Comput. Chem.
Dunia Alatoom, Mohammad Taha I. Ibrahim, Tibor Furtenbacher, Attila G. Császár, M. Alghizzawi, Sergei N. Yurchenko, Ala'a A. A. Azzam, Jonathan Tennyson
2024 J jnl
MARVEL analysis of high-resolution rovibrational spectra of 13 C 16 O 2.
J. Comput. Chem.
Mohammad Taha I. Ibrahim, Dunia Alatoom, Tibor Furtenbacher, Attila G. Császár, Sergei N. Yurchenko, Ala'a A. A. Azzam, Jonathan Tennyson
2022 J jnl
A quantum-chemical perspective on the laser-induced alignment and orientation dynamics of the CH3X (X = F, Cl, Br, I) molecules.
J. Comput. Chem.
Irén Simkó, Kalyani Chordiya, Attila G. Császár, Mousumi Upadhyay Kahaly, Tamás Szidarovszky
2021 J jnl
Selecting lines for spectroscopic (re)measurements to improve the accuracy of absolute energies of rovibronic quantum states.
J. Cheminformatics
Péter Árendás, Tibor Furtenbacher, Attila G. Császár
2018 J jnl
Definitive thermochemistry and kinetics of the interconversions among conformers of
J. Comput. Chem.
Roland Tóbiás, Attila G. Császár, László Gyevi-Nagy, Gyula Tasi
2017 J jnl
Four faces of the interaction between ions and aromatic rings.
J. Comput. Chem.
Dóra Papp, Petra Rovó, Imre Jákli, Attila G. Császár, András Perczel
2007 J jnl
Molecular structures of the two most stable conformers of free glycine.
J. Comput. Chem.
Veronika Kasalová, Wesley D. Allen, Henry F. Schaefer III, Eszter Czinki, Attila G. Császár
2003 J jnl
Toward direct determination of conformations of protein building units from multidimensional NMR experiments. V. NMR chemical shielding analysis of N-formyl-serinamide, a model for polar side-chain containing peptides.
J. Comput. Chem.
András Perczel, Anna K. Füzéry, Attila G. Császár
2001 J jnl
Equilibrium inversion barrier of NH3 from extrapolated coupled-cluster pair energies.
J. Comput. Chem.
Wim Klopper, Claire C. M. Samson, György Tarczay, Attila G. Császár
2001 J jnl
Intermolecular bond lengths: extrapolation to the basis set limit on uncorrected and BSSE-corrected potential energy hypersurfaces.
J. Comput. Chem.
Béla Paizs, Pedro Salvador, Attila G. Császár, Miquel Duran, Sándor Suhai
2001 J jnl
Peptide models XXXI. Conformational properties of hydrophobic residues shaping the core of proteins. An ab initio study of N-formyl-L-valinamide and N-formyl-L-phenylalaninamide.
J. Comput. Chem.
Péter Hudáky, Imre Jákli, Attila G. Császár, András Perczel
2000 J jnl
Peptide models XXIII. Conformational model for polar side-chain containing amino acid residues: A comprehensive analysis of RHF, DFT, and MP2 properties of HCO-L-SER-NH2 .
J. Comput. Chem.
Imre Jákli, András Perczel, Ödön Farkas, Attila G. Császár, Carlos P. Sosa, Imre G. Csizmadia
2000 J jnl
Toward direct determination of conformations of protein building units from multidimensional NMR experiments I. A theoretical case study of For-Gly-NH2 and For-L-Ala-NH2.
J. Comput. Chem.
András Perczel, Attila G. Császár