[1] B. Paizs, P.
Salvador, A. G. Császár,
M. Duran, and S. Suhai, Intermolecular Bond Lengths:
Extrapolation to the Basis Set Limit on Uncorrected and BSSE‑Corrected
Potential Energy Hypersurfaces, J. Comp.
Chem. 2001, 22, 196-207. https://doi.org/10.1002/1096-987X(20010130)22:2<196::AID-JCC7>3.0.CO;2-Y [PDF (245 kb)]
[2] P. Pyykkö, K. G.
Dyall, A. G. Császár, G. Tarczay, O. L. Polyansky, and J. Tennyson, Estimation of Lamb Shifts
Effects for Molecules. Application to the Rotation-Vibration Spectra of Water, Phys. Rev. A 2001, 63, 024502. https://doi.org/10.1103/PhysRevA.63.024502
[PDF (52 kb)]
[3] E. F. Valeev, W.
D. Allen, H. F. Schaefer III, and A. G. Császár, The Second-Order Mřller–Plesset Limit for the Barrier to Linearity of Water, J. Chem. Phys. 2001, 114, 2875-2878. https://doi.org/10.1063/1.1346576 [PDF (56 kb)]
[4] A. Perczel and A. G. Császár,
Toward Direct Determination of Conformations of Protein Building Units from
Multidimensional NMR Experiments Part II: A Theoretical Case Study of
Formyl-L–Valine Amide, Chem. Eur. J. 2001, 7, 1069-1083. https://doi.org/10.1002/1521-3765(20010302)7:5<1069::AID-CHEM1069>3.0.CO;2-U [PDF (239 kb)]
[5] A.
G. Császár and M. L. Leininger,
Scaled Higher‑Order Correlation Energies (SHOC): In Pursuit of the
Complete Basis Set Full Configuration Interaction Limit, J. Chem. Phys. 2001, 114, 5491-5496. [PDF (61 kb)]
[6] E. F. Valeev, W.
D. Allen, H. F. Schaefer III, A. G. Császár, and A. L. L. East, Interlocking Triplet
Electronic States of Isocyanic Acid: Sources of Nonadiabatic Photofragmentation
Dynamics, J. Phys. Chem. A 2001, 105, 2716-2730. [PDF
(168 kb)]
[7] P. Hudáky,
[8] A.
G. Császár, G. Tarczay,
M. L. Leininger, O. L. Polyansky,
J. Tennyson, and W. D. Allen, Dream or Reality: Complete Basis Set Full
Configuration Interaction Potential Energy Hypersurfaces, in Spectroscopy from Space, edited by J. Demaison, K. Sarka, and E. A.
Cohen (Kluwer, Dordrecht, 2001), pp. 317-339.
[9] W. Klopper, C. C. M. Samson, G. Tarczay, and A. G. Császár, Equilibrium Inversion Barrier of NH3
from Extrapolated Coupled-Cluster Pair Energies, J. Comp. Chem. 2001, 22, 1306-1314. [PDF (144 kb)]
[10] G. Tarczay, A. G. Császár,
O. L. Polyansky, and J. Tennyson, Ab Initio Rovibrational
Spectroscopy of H2S, J. Chem.
Phys. 2001, 115, 1229-1242. [PDF
(152 kb)]
[11] T. van Mourik, G.
J. Harris, O. L. Polyansky, J. Tennyson, A. G. Császár,
and P. J. Knowles, Ab Initio Global
Potential, Dipole, Adiabatic and Relativistic Correction Surfaces for the
HCN/HNC System, J. Chem. Phys. 2001, 115, 3706-3718. [PDF
(131 kb)]
[12] H. M. Quiney, P.
Barletta, G. Tarczay, A. G. Császár, O. L. Polyansky,
and J. Tennyson, Two-Electron Relativistic Corrections to the Rovibrational Levels of Water, Chem. Phys. Lett. 2001,
344, 413-420. [PDF (125 kb)]
[13] G. Tarczay, A. G. Császár,
W. Klopper, and H. M. Quiney, Anatomy of Relativistic
Energy Corrections in Light Molecular Systems, Mol. Phys. 2001, 99, 1769-1794. [PDF (524 kb)]
[14] A. G.
Császár and T. Turányi,
A kémiai informatika szakirányú képzése és a tervezett
kémiai informatikus szak az ELTE TTK Kémiai Tanszékcsoportjában, Magyar Kém. Lapja 2001, 56, 426-427 (in Hungarian).