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 . - Imre Jákli; András Perczel; Ödön Farkas; Attila G. Császár; Carlos P. Sosa; Imre G. Csizmadia (J. Comput. Chem., 2000)

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. - András Perczel; Attila G. Császár (J. Comput. Chem., 2000)

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. - Péter Hudáky; Imre Jákli; Attila G. Császár; András Perczel (J. Comput. Chem., 2001)

Equilibrium inversion barrier of NH3 from extrapolated coupled-cluster pair energies. - Wim Klopper; Claire C. M. Samson; György Tarczay; Attila G. Császár (J. Comput. Chem., 2001)

Intermolecular bond lengths: extrapolation to the basis set limit on uncorrected and BSSE-corrected potential energy hypersurfaces. - Béla Paizs; Pedro Salvador; Attila G. Császár; Miquel Duran; Sándor Suhai (J. Comput. Chem., 2001)

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. - András Perczel; Anna K. Füzéry; Attila G. Császár (J. Comput. Chem., 2003)

Molecular structures of the two most stable conformers of free glycine. - Veronika Kasalová; Wesley D. Allen; Henry F. Schaefer III; Eszter Czinki; Attila G. Császár (J. Comput. Chem., 2007)

Four faces of the interaction between ions and aromatic rings. - Dóra Papp; Petra Rovó; Imre Jákli; Attila G. Császár; András Perczel (J. Comput. Chem., 2017)

Definitive thermochemistry and kinetics of the interconversions among conformers of n-butane and n-pentane. - Roland Tóbiás; Attila G. Császár; László Gyevi-Nagy; Gyula Tasi (J. Comput. Chem., 2018)

Selecting lines for spectroscopic (re)measurements to improve the accuracy of absolute energies of rovibronic quantum states. - Péter Árendás; Tibor Furtenbacher; Attila G. Császár (J. Cheminformatics, 2021)

A quantum-chemical perspective on the laser-induced alignment and orientation dynamics of the CH3X (X = F, Cl, Br, I) molecules. - Irén Simkó; Kalyani Chordiya; Attila G. Császár; Mousumi Upadhyay Kahaly; Tamás Szidarovszky (J. Comput. Chem., 2022)

MARVEL analysis of high-resolution rovibrational spectra of 16O12C18O. - Dunia Alatoom; Mohammad Taha I. Ibrahim; Tibor Furtenbacher; Attila G. Császár; M. Alghizzawi; Sergei N. Yurchenko; Ala'a A. A. Azzam; Jonathan Tennyson (J. Comput. Chem., 2024)

MARVEL analysis of high-resolution rovibrational spectra of 13 C 16 O 2. - Mohammad Taha I. Ibrahim; Dunia Alatoom; Tibor Furtenbacher; Attila G. Császár; Sergei N. Yurchenko; Ala'a A. A. Azzam; Jonathan Tennyson (J. Comput. Chem., 2024)

MARVEL Analysis of High-Resolution Rovibrational Spectra of 16O13C18O. - Ala'a A. A. Azzam; Jonathan Tennyson; Sergei N. Yurchenko; Tibor Furtenbacher; Attila G. Császár (J. Comput. Chem., 2025)