[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, 70-79. http://dx.doi.org/10.1016/j.jms.2009.11.007 [PDF (314 kB)]
[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, 1043-1064. http://dx.doi.org/10.1016/j.jqsrt.2010.02.009 [PDF (1277 kB)]
[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)]
[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,
[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)]
[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
[PDF (2080 kB)]
[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)]
[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)]