2010

[148][1]           J. Demaison, L. Margulčs, I. Kleiner, and A. G. Császár, Equilibrium Structure in the Presence of Internal Rotation: A Case Study of cis-Methyl-Formate, J. Mol. Spectrosc. 2010, 259(2), 70-79. http://dx.doi.org/10.1016/j.jms.2009.11.007 [PDF(314 kB)] [Citations]

[149][2]           A. G. Császár, E. Mátyus, T. Szidarovszky, L. Lodi, N. F. Zobov, S. V. Shirin, O. L.Polyansky, and J. Tennyson, First-Principles Prediction and Partial Characterization of the Vibrational States of Water up to Dissociation, J. Quant. Spectr. Rad. Transfer 2010, 111(9), 1043-1064. http://dx.doi.org/10.1016/j.jqsrt.2010.02.009 [PDF(1277 kB)] [Citations]

[150][3]           A. G. Császár and T. Furtenbacher, From a Network of Computed Reaction Enthalpies to Atom-Based Thermochemistry (NEAT), Chem. Eur. J.  2010, 16(16), 4826-4835. http://dx.doi.org/10.1002/chem.200903252 [PDF(322 kB)] [Citations]

[151][4]           A. G. Császár and W. D. Allen, The Composite Focal-Point Analysis (FPA) Approach, in Molecular Quantum Mechanics: From Methylene to DNA and Beyond, Selected Papers of Henry F. Schaefer III, Brandon’s Printing: Atlanta, 2010, pp. 261-265.

[152][5]           T. Szidarovszky, A. G. Császár, and G. Czakó, On the Efficiency of Treating Singularities in Triatomic Variational Vibrational Computations.  The Vibrational States of H3+ up to Dissociation, Phys. Chem. Chem. Phys. 2010, 12, 8373-8386. http://dx.doi.org/10.1039/c001124j [PDF(1349 kB)] [Citations]

[153][6]           E. Mátyus, C. Fábri, T. Szidarovszky, G. Czakó, W. D. Allen, and A. G. Császár, Assigning Quantum Labels to Variationally Computed Rotational-Vibrational Eigenstates of Polyatomic Molecules,  J. Chem. Phys. 2010, 133, 034113. http://dx.doi.org/10.1063/1.3451075 [Abstract] [PDF(2080 kB)] [Citations]

[154][7]           J. Tennyson, P. F. Bernath, L. R. Brown, A. Campargue, A. G. Császár, L. Daumont, R. R. Gamache, J. T. Hodges, O. V. Naumenko, O. L. Polyansky, L. S. Rothman, R. A. Toth, A. C. Vandaele, N. F. Zobov, S. Fally, A. Z. Fazliev, T. Furtenbacher, I. E. Gordon, S.-M. Hu, S. N. Mikhailenko, and B. Voronin, IUPAC Critical Evaluation of the Rotational-Vibrational Spectra of Water Vapor. Part II. Energy Levels and Transition Wavenumbers for HD16O, HD17O, and HD18O, J. Quant. Spectr. Rad. Transfer 2010, 111, 2160-2184. http://dx.doi.org/10.1016/j.jqsrt.2010.06.012 [PDF(2658 kB)] [Citations]

[155][8]           H. M. Jaeger, H. F. Schaefer III, J. Demaison, A. G. Császár, and W. D. Allen, Lowest-Lying Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and Semi-Experimental Re Structures, J. Chem. Theory Comput. 2010, 6, 3066-3078. http://dx.doi.org/10.1021/ct1000236 [PDF(1552 kB)] [Citations]