2001
[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. [IF:
2.766][PDF(245 kb)][Citations]
[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. [IF: 2.810][PDF(52 kb)][Citations]
[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.
[IF: 3.147][PDF(56 kb)][Citations]
[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. [IF: 4.614][PDF(239 kb)][Citations]
[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. [IF: 3.147][PDF(61
kb)][Citations]
[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. [IF: 2.630][PDF(168 kb)][Citations]
[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. [Citations]
[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. [IF: 2.766][PDF(144
kb)][Citations]
[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. [IF: 3.147][PDF(152
kb)][Citations]
[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. [IF: 3.147][PDF(131
kb)][Citations]
[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. [IF: 2.364][PDF(125
kb)][Citations]
[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. [IF:
1.735][PDF(524 kb)][Citations]
[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).