2017  

[216][1]      L. K. McKemmish, T. Masseron, S. Sheppard, E. Sandeman, Z. Schofield, T. Furtenbacher, A. G. Császár, J. Tennyson, and C. Sousa-Silva, MARVEL Analysis of the Measured High-Resolution Rovibronic Spectra of 48Ti16O, Astrophys. J. Suppl. 2017, 228, 15. https://doi.org/10.3847/1538-4365/228/2/15 [PDF(1929 kB)]

[217][2]      D. Papp, J. Sarka, T. Szidarovszky, A. G. Császár, E. Mátyus, M. Hochlaf, and T. Stoecklin, Complex Rovibrational Dynamics of the ArˇNO+ Complex, Phys. Chem. Chem. Phys. 2017, 19, 8152-8160. http://dx.doi.org/10.1039/c6cp07731e [PDF(3746 kB)]

[218][3]      J. Demaison, N. C. Craig, R. Gurusinghe, M. J. Tubergen, H. D. Rudolph, L. Coudert, P. G. Szalay, and A. G. Császár, Fourier Transform Microwave Spectrum of Propene-d1 (CH2=CHCH2D), Quadrupole Coupling Constants of Deuterium and a Semiexperimental Equilibrium Structure of Propene, J. Phys. Chem. A 2017, 121, 3155-3166. [http://dx.doi.org/10.1021/acs.jpca.7b01470] [PDF(2330 kB)]

[219][4]      I. Simkó, T. Furtenbacher, J. Hruby, N. F. Zobov, O. L. Polyansky, J. Tennyson, R. R. Gamache, T. Szidarovszky, N. Dénes, and A. G. Császár, Recommended Ideal-Gas Thermochemical Functions for Heavy Water and Its Substituent Isotopologues, J. Phys. Chem. Ref. Data 2017, 46, 023104. http://dx.doi.org/10.1063/1.4983120 [PDF(951 kB)]

[220][5]      J. Sarka, A. G. Császár, and E. Mátyus, Rovibrational Quantum Dynamical Computations for Deuterated Isotopologues of the Methane-Water Dimer, Phys. Chem. Chem. Phys. 2017, 19, 15335-15345. http://dx.doi.org/10.1039/C7CP02061A [PDF(2837 kB)]

[221][6]      D. Papp, P. Rovó, I. Jákli, A. G. Császár, and A. Perczel, Four Faces of the Interaction between Ions and Aromatic Rings, J. Comp. Chem. 2017, 38, 1762-1773. http://dx.doi.org/10.1002/jcc.24816 [PDF(1078 kB)]

[222][7]      D. Papp, T. Szidarovszky, and A. G. Császár, A General Variational Approach for Computing Rovibrational Resonances of Polyatomic Molecules. Application to the Weakly Bound H2He+ and H2.CO Systems, J. Chem. Phys. 2017, 147, 094106. http://doi.org/10.1063/1.5000680 [PDF(748 kB)]

[223][8]      C. Fábri, M. Quack, and A. G. Császár, On the Use of Nonrigid-Molecular Symmetry in Nuclear-Motion Computations Employing a Discrete Variable Representation: A Case Study of the Bending Energy Levels of CH5+, J. Chem. Phys. 2017, 147, 134101. [http://dx.doi.org/10.1063/1.4990297] [PDF(932 kB)]

[224][9]      I. E. Gordon, L. S. Rothman, C. Hill, R. V. Kochanov, Y. Tan, P. F. Bernath, M. Birk, V. Boudon, A. Campargue, K. V. Chance, B. J. Drouin, J.-M. Flaud, R. R. Gamache, D. Jacquemart, V. I. Perevalov, A. Perrin, M.-A. H. Smith, J. Tennyson, H. Tran, V. G. Tyuterev, G. C. Toon, J. T. Hodges, K. P. Shine, A. Barbe, A. G. Császár, M. V. Devi, T. Furtenbacher, J. J. Harrison, A. Jolly, T. Johnson, T. Karman, I. Kleiner, A. Kyuberis, J. Loos, O. Lyulin, S. N. Mikhailenko, N. Moazzen-Ahmadi, H. S. P. Müller, O. Naumenko, A. Nikitin, O. L. Polyansky, M. Rey, M. Rotger, S. Sharpe, K. Sung, E. Starikova, S. A. Tashkun, J. Vander Auwera, G. Wagner, J. Wilzewski, P. Wcislo, S. Yu, and E. Zak, The HITRAN2016 Molecular Spectroscopic Database, J. Quant. Spectrosc. Rad. Trans. 2017, 203, 3-69. https://doi.org/10.1016/j.jqsrt.2017.06.038 [PDF(10762 kB)]

[225][10]    R. R. Gamache, C. Roller, E. Lopes, I. E. Gordon, L. S. Rothman, O. L. Polyansky, N. F. Zobov, A. A. Kyuberis, J. Tennyson, A. G. Császár, T. Furtenbacher, X. Huang, D. W. Schwenke, T. J. Lee, B. J. Drouin, S. A. Tashkun, V. I. Perevalov, and R. V. Kochanov, Total Internal Partition Sums for 166 Isotopologues of 51 Molecules Important in Planetary Atmospheres: Application to HITRAN2016 and Beyond, J. Quant. Spectrosc. Rad. Trans. 2017, 203, 70-87. http://dx.doi.org/10.1016/j.jqsrt.2017.03.045 [PDF(989 kB)]

[226][11]    R. Tóbiás, T. Furtenbacher, and A. G. Császár, Cycle Bases to the Rescue, J. Quant. Spectrosc. Rad. Transfer 2017, 203, 557-564. http://dx.doi.org/10.1016/j.jqsrt.2017.03.031 [PDF(691 kB)]

[227][12]    J. Tennyson, O. L. Polyansky, N. F. Zobov, A. Alijah, and A. G. Császár, High Accuracy Calculations of the Spectrum of H3+, J. Phys. B 2017, 50, 232001. https://doi.org/10.1088/1361-6455/aa8ca6 [PDF(547 kB)]

[228][13]                                                                                                                                                                                 R. Tóbiás, A. G. Császár, L. Gyevi-Nagy, and G. Tasi, Definitive Thermochemistry and Kinetics of the Interconversions Among Conformers of n-Butane and n-Pentane, J. Comp. Chem. 2017, in press.