Attila G. Császár

Publication Activity (10 Years)

Years Active: 2000-2024
Publications (10 Years): 5

Top Topics

Chemical Reactions

Quantum Computation

Correlation Coefficient

Object Orientation

Top Venues

J. Comput. Chem.

J. Cheminformatics

Publications

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) (2024)
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) (2022)
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) (2021)
Roland Tóbiás, Attila G. Császár, László Gyevi-Nagy, Gyula Tasi
-pentane. J. Comput. Chem. 39 (8) (2018)
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) (2017)
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) (2007)
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) (2003)
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) (2001)
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) (2001)
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) (2001)
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) (2000)
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) (2000)