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ORCIDAttila G. Császár
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2020 – today
- 2024
[j13]Mohammad Taha I. Ibrahim, Dunia Alatoom, Tibor Furtenbacher, Attila G. Császár, Sergei N. Yurchenko, Ala'a A. A. Azzam, Jonathan Tennyson
:
MARVEL analysis of high-resolution rovibrational spectra of 13 C 16 O 2. J. Comput. Chem. 45(13): 969-984 (2024)- [j12]Dunia Alatoom, Mohammad Taha I. Ibrahim, Tibor Furtenbacher, Attila G. Császár, M. Alghizzawi, Sergei N. Yurchenko, Ala'a A. A. Azzam, Jonathan Tennyson:
MARVEL analysis of high-resolution rovibrational spectra of 16O12C18O. J. Comput. Chem. 45(30, November): 2558-2573 (2024) - 2022
- [j11]Irén Simkó, Kalyani Chordiya, Attila G. Császár, Mousumi Upadhyay Kahaly, Tamás Szidarovszky:
A quantum-chemical perspective on the laser-induced alignment and orientation dynamics of the CH3X (X = F, Cl, Br, I) molecules. J. Comput. Chem. 43(8): 519-538 (2022) - 2021
- [j10]Péter Árendás, Tibor Furtenbacher, Attila G. Császár:
Selecting lines for spectroscopic (re)measurements to improve the accuracy of absolute energies of rovibronic quantum states. J. Cheminformatics 13(1): 67 (2021)
2010 – 2019
- 2018
- [j9]Roland Tóbiás, Attila G. Császár, László Gyevi-Nagy, Gyula Tasi:
Definitive thermochemistry and kinetics of the interconversions among conformers of n-butane and n-pentane. J. Comput. Chem. 39(8): 424-437 (2018) - 2017
- [j8]Dóra Papp, Petra Rovó, Imre Jákli, Attila G. Császár, András Perczel:
Four faces of the interaction between ions and aromatic rings. J. Comput. Chem. 38(20): 1762-1773 (2017)
2000 – 2009
- 2007
- [j7]Veronika Kasalová, Wesley D. Allen, Henry F. Schaefer III, Eszter Czinki, Attila G. Császár:
Molecular structures of the two most stable conformers of free glycine. J. Comput. Chem. 28(8): 1373-1383 (2007) - 2003
- [j6]András Perczel, Anna K. Füzéry, Attila G. Császár:
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. 24(10): 1157-1171 (2003) - 2001
- [j5]Béla Paizs, Pedro Salvador, Attila G. Császár, Miquel Duran, Sándor Suhai:
Intermolecular bond lengths: extrapolation to the basis set limit on uncorrected and BSSE-corrected potential energy hypersurfaces. J. Comput. Chem. 22(2): 196-207 (2001) - [j4]Péter Hudáky, Imre Jákli, Attila G. Császár, András Perczel:
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. 22(7): 732-751 (2001) - [j3]Wim Klopper, Claire C. M. Samson, György Tarczay, Attila G. Császár:
Equilibrium inversion barrier of NH3 from extrapolated coupled-cluster pair energies. J. Comput. Chem. 22(13): 1306-1314 (2001) - 2000
- [j2]Imre Jákli, András Perczel, Ödön Farkas, Attila G. Császár, Carlos P. Sosa, Imre G. Csizmadia:
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. 21(8): 626-655 (2000) - [j1]András Perczel, Attila G. Császár:
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. 21(10): 882-900 (2000)
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