[1] K. Aarset, A. G. Császár, E. Sibert, W. D. Allen, H. F. Schaefer III, W. Klopper, and J. Noga, Anharmonic Force Field, Vibrational Energy Levels, and Barrier to Inversion of SiH₃^–, J. Chem. Phys. 2000, 112, 4053-4063. https://doi.org/10.1063/1.481596 [PDF (123 kB)]

[2] I. Jákli, A. Perczel, Ö. Farkas, A. G. Császár, C. Sosa, and I. 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 For‑L‑Ser‑NH₂, J. Comp. Chem. 2000, 21, 626-655. https://doi.org/10.1002/(SICI)1096-987X(200006)21:8<626::AID-JCC4>3.0.CO;2-P [PDF (621 kB)]

[3] G. Tarczay, A. G. Császár, M. Leininger, and W. Klopper, The Barrier to Linearity of H₂S, Chem. Phys. Lett. 2000, 322, 119-128. https://doi.org/10.1016/S0009-2614(00)00407-3 [PDF (172 kb)]

[4] A. Perczel and A. 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. Comp. Chem. 2000, 21, 882-900. https://doi.org/10.1002/1096-987X(20000730)21:10<882::AID-JCC6>3.0.CO;2-A [PDF (334 kb)]

[5] A. G. Császár, W. D. Allen, Y. Yamaguchi, and H. F. Schaefer III, Ab Initio Determination of Accurate Potential Energy Hypersurfaces for the Ground Electronic States of Molecules, in Computational Molecular Spectroscopy, 2000, eds. P. Jensen and P. R. Bunker, Wiley: New York.
Excerpt from a book review [full review] of Computational Molecular Spectroscopy in Angew. Chem. Int. Ed. 2003, 42, 21-23: “The second chapter (Császár, Allen, Yamaguchi, Schaefer) deals with the ground state surfaces of small molecules, and offers an outstanding and lucid review of current ab initio techniques and their limitations. This text can be highly recommended as a general overview for readers interested in quantum-chemical methods.”