2001

[65][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]

[66][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]

[67][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]

[68][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]

[69][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]

[70][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]

[71][7]          P. Hudáky, I. Jákli, A. G. Császár, and A. 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. Comp. Chem. 2001, 22, 732-751. [IF: 2.766][PDF(353 kb)][Citations]

[72][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]

[73][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]

[74][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]

[75][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]

[76][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]

[77][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]

[78][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).