[1]        A. Császár, L. Jicsinszky and T. Turányi, Generation of Model Reactions Leading to Limit Cycle Behavior, React. Kinet. Catal. Lett. 1981, 18, 65-71.

[Total ISI citations, as of January 2008: 4]

[2]        V. I. Mochalov, Yu. N. Panchenko, Yu. A. Pentyin, P. Császár and A. Császár, Analysis of the Vibrational Spectra of Trans,trans–, Cis,cis– and Trans,cis-hexa-dienes-2,4, Vest. Mosk. Univ. Ser. 2, 1983, 24, 40-42 (in Russian).

[Total ISI citations, as of January 2008: 4]

[3]        A. Császár, P. Érdi, L. Jicsinszky, J. Tóth and T. Turányi, Several Exact Results on Deterministic Exotic Kinetics, Z. Phys. Chemie (Leipzig), 1983, 264, 449-463.

            [Total ISI citations, as of January 2008: 3]

[4]        P. Császár and A. Császár, On the Dipole Moments of Fluorobenzenes by Quantum Chemical Methods, J. Mol. Struct. (THEOCHEM), 1984, 110, 405-407.

[Total ISI citations, as of July 2006: 2]

[5]        Á. Somogyi, Z. Dinya, A. Császár and P. Császár, Use of Semiempirical Methods for the Prediction of Equilibrium Geometries and Ionization Potentials of 4H-Pyran-4-one and Sulphur Analogues, J. Mol. Struct. (THEOCHEM), 1985, 133, 95-104.
[Total ISI citations, as of December 2005: 11]

[6]        P. Császár, A. Császár, L. Harsányi and J. E. Boggs, Scaled Quantum Mechanical (SQM) Ab Initio Force Field and Vibrational Spectra of Maleimide (1H-Pyrrole-2,5-dione), J. Mol. Struct. (THEOCHEM), 1986, 136, 323-337.
[Total ISI citations, as of December 2005: 16]

[7]        A. Császár and P. Császár, Accelerating Problems of Semiempirical Quantum Chemical Calculations, Magy. Kém. Lapja, 1986, 41, 109-115 (in Hungarian).
[Total ISI citations, as of December 2005: 0]

[8]        P. Császár, A. Császár, Á. Somogyi, Z. Dinya, S. Holly, M. Gál and J. E. Boggs, Vibrational Spectra, Scaled Quantum Mechanical (SQM) Force Field and Assignments for 4H-Pyran-4-one, Spectrochim. Acta, 1986, 42A, 473-486.
[Total ISI citations, as of June 2009: 18]

[9]        L. Harsányi, P. Császár, A. Császár and J. E. Boggs, Interpretation of the Vibrational Spectra of Matrix-isolated Uracil from Scaled Ab Initio Quantum Mechanical Force Fields, Int. J. Quant. Chem., 1986, 29, 799-815.
[Total ISI citations, as of June 2009: 55]

[10]      L. Harsányi, A. Császár and P. Császár, Equilibrium Geometries of Uracil and its C– and N–methylated Derivatives, J. Mol. Struct. (THEOCHEM), 1986, 137, 207-215.
[Total ISI citations, as of December 2005: 13]

[11]      A. G. Császár, L. Hedberg, K. Hedberg, E. G. Ludwig, Jr. and A. J. Ashe III, Gas-Phase Molecular Structure of Tetramethyldistibine, (CH3)2Sb–Sb(CH3)2, Organometallics, 1986, 5, 2257-2259.
[Total ISI citations, as of January 2008: 12]

[12]      A. Császár and P. Császár, Calculation of Fundamental Vibrational Frequencies by the MINDO/3 Semiempirical Quantum Chemical Method, Magy. Kém. Közl., 1986, 66, 171-177 (in Hungarian).
[Total ISI citations, as of October 2005: 0]

[13]      L. Harsányi, E. Vajda, Gy. Ferenczy, B. Rozsondai, P. Császár and A. Császár, Determination of the Molecular Structure of Maleimide and Uracil Obtained by Gas Electron Diffraction Experiments and by Semiempirical and Ab Initio Quantum Chemical Calculations, Magy. Kém. Közl., 1986, 66, 277-290 (in Hungarian).
[Total ISI citations, as of December 2005: 0]

[14]      A. G. Császár, K. Hedberg, R. J. Terjeson and G. L. Gard, Gas-Phase Molecular Structure of Ethynylsulfur Pentafluoride, F5SCCH, by Electron Diffraction, Inorg. Chem., 1987, 26, 955-958.
[Total ISI citations, as of January 2008: 12]

[15]      Á. Somogyi, P. Császár, Z. Dinya and A. G. Császár, Theoretical Force Fields and Vibrational Spectra of 4H-Pyran-4-one by CNDO/2 and MINDO/3 Force Methods, J. Mol. Struct. (THEOCHEM), 1987, 151, 29-37.
[Total ISI citations, as of February 2006: 3]

[16]      G. Fogarasi and A. G. Császár, Theoretical Prediction of Vibrational Spectra. Scaled Quantum Mechanical (SQM) Force Field for Fluorobenzene, Spectrochim. Acta, 1988, 44A, 1067-1077.
[Total ISI citations, as of July 2010: 36]

[17]      A. G. Császár and G. Fogarasi, On the Use of Scaled Quantum Mechanical Force Fields for Predicting Quartic Centrifugal Distortion Constants, J. Chem. Phys., 1988, 89, 7646-7648.
[Total ISI citations, as of January 2008: 14]

[18]      G. Wlodarczak, J. Burie, J. Demaison, K. Vormann and A. G. Császár, The Rotational Spectrum of Benzonitrile: Experimental and Theoretical Determination of the Quartic Centrifugal Distortion Constants, J. Mol. Spectrosc., 1989, 134, 297-304.
[Total ISI citations, as of December 2005: 14]

[19]      A. G. Császár and G. Fogarasi, Theoretical Prediction of Vibrational Spectra. Scaled Quantum Mechanical (SQM) Force Field for Benzonitrile, Spectrochim. Acta, 1989, 45A, 845-854.
[Total ISI citations, as of February 2014: 53]

[20]      A. G. Császár, G. Fogarasi and J. E. Boggs, Theoretical Prediction of the Vibrational Spectrum, Geometry and Scaled Quantum Mechanical (SQM) Force Field for Phenylacetylene, C6H5CCH, J. Phys. Chem., 1989, 93, 7644-7651.
[Total ISI citations, as of July 2010: 34]

[21]      A. G. Császár, Theoretical Prediction of Vibrational and Rotational Spectra. Formyl Cyanide, HCOCN, and Thioformyl Cyanide, HCSCN, Chem. Phys. Lett., 1989, 162, 361-368.
[Total ISI citations, as of June 2009: 20]

[22]      A. G. Császár and K. W. Hedberg, Hexafluorocyclobutene: Molecular Structure and Quadratic Force Field from an Electron Diffraction and Ab Initio Study, J. Phys. Chem., 1990, 94, 3525-3531.
[Total ISI citations, as of July 2010: 12]

[23]      P. G. Szalay, A. G. Császár, G. Fogarasi, A. Karpfen and H. Lischka, An Ab Initio Study of the Structure and Vibrational Spectra of Allyl and 1,4-Pentadienyl Radicals, J. Chem. Phys., 1990, 93, 1246-1256.
[Total ISI citations, as of July 2010: 41]

[24]      W. D. Allen, Y. Yamaguchi, A. G. Császár, D. A. Clabo, Jr., R. B. Remington and H. F. Schaefer III, A Systematic Study of Molecular Vibrational Anharmonicity and Vibration-Rotation Interaction by Self-Consistent-Field Higher Derivative Methods. Linear Polyatomic Molecules, Chem. Phys., 1990, 145, 427-466.
[Total ISI citations, as of June 2010: 163]

[25]      A. G. Császár, L. Hedberg, K. Hedberg, R. C. Burns, A. T. Wen and M. J. McGlinchey, Gas-Phase Molecular Structure of (h5-C5H5)Zr(BH4)3: Electron Diffraction and EHMO Study, Inorg. Chem., 1991, 30, 1371-1376.
[Total ISI citations, as of July 2010: 24]

[26]      Á. Somogyi, J. Tamás and A. G. Császár, An Ab initio Study of Simple Cyclodisiloxane Derivatives, J. Mol. Struct. (Theochem), 1991, 232, 123-131.
[Total ISI citations, as of January 2009: 9]

[27]      Yu. N. Panchenko, D. R. Rezvanova, Yu. A. Pentin and A. G. Császár, Inter-pretation of the Vibrational Spectra of Trans,trans-, Cis,cis-, and Trans,cis-hexa-2,4-dienes, 2,5-Dimethyl-hexa-2,4-diene, 4-Methyl-penta-1,3-diene and Trans-2-methyl-penta-1,3-diene Based on CNDO/2 Quantum Mechanical Force Field Calculations, Acta Chim. Hung., 1991, 128, 239-250.
[Total ISI citations, as of October 2005: 0]

[28]      D. A. Horner, W. D. Allen, A. G. Császár and H. F. Schaefer, III, The Sodium Superoxide Radical:  and  Potential Energy Surfaces, Chem. Phys. Lett. 1991, 186, 346-355.
[Total ISI citations, as of January 2009: 33]

[29]      W. D. Allen, A. G. Császár and D. A. Horner, The Puckering Inversion Barrier and Vibrational Spectrum of Cyclopentene. A Scaled Quantum Mechanical Force Field Algorithm, J. Am. Chem. Soc. 1992, 114, 6834-6849.
[Total ISI citations, as of August 2015: 101]

[30]      A. G. Császár, Anharmonic Force Field of CO2, J. Phys. Chem. 1992, 96, 7898-7904.
[Total ISI citations, as of August 2015: 32]

[31]      A. G. Császár, Conformers of Gaseous Glycine, J. Am. Chem. Soc. 1992, 114, 9568-9575.
[Total ISI citations, as of August 2015: 274]

[32]      A. G. Császár, Á. Somogyi, G. Pócsfalvi and P. Traldi, The Ring Opening Process of the Molecular Ion of 5(4H)-Oxazolone, Org. Mass Spectrom. 1992, 27, 1349-1356.
[Total ISI citations, as of January 2009: 5]

[33]      W. D. Allen, A. L. L. East and A. G. Császár, Structures and Conformations of Non-Rigid Molecules, edited by J. Laane, M. Dakkouri, B. van der Veken and H. Oberhammer (Kluwer, Dordrecht, 1993), p. 343.
[Total ISI citations, as of August 2015: 139]

[34]      W. D. Allen and A. G. Császár, On the Ab Initio Determination of Higher-Order Force Constants at Nonstationary Reference Geometries, J. Chem. Phys. 1993, 98, 2983-3015.
[Total ISI citations, as of August 2015: 139]

[35]      N. E. Klepeis, A. L. L. East, A. G. Császár, W. D. Allen, T. J. Lee and D. W. Schwenke, The [FHCl] Molecular Anion: Structural Aspects, Global Surface, and Vibrational Eigenspectrum, J. Chem. Phys. 1993, 99, 3865-3897.
[Total ISI citations, as of August 2015: 30]

[36]      M. Bogey, H. Bolvin, M. Cordonnier, C. Demuynck, J. L. Destombes and A. G. Császár, Millimeter- and Submillimeter-Wave Spectroscopy of Dibridged Si2H2 Isotopomers: Experimental and Theoretical Structure, J. Chem. Phys. 1994, 100, 8614-8624.
[Total ISI citations, as of August 2015: 44]

[37]      A. G. Császár, Anharmonic Force Field of N2O, J. Phys. Chem. 1994, 98, 8823-8826.
[Total ISI citations, as of August 2015: 29]

[38]      G. Wlodarczak, J. Demaison, N. Heineking and A. G. Császár, The Rotational Spectrum of Propene: Internal Rotation Analysis and ab Initio and Experimental Centrifugal Distortion Constants, J. Mol. Spectry. 1994, 167, 239-247.
[Total ISI citations, as of August 2015: 11]

[39]      A. G. Császár and N. C. Handy, The Exact Quantum Mechanical Vibrational Kinetic Energy Operator of Sequentially-Bonded Molecules in Valence Internal Coordinates, J. Chem. Phys. 1995, 102, 3962-3967.
[Total ISI citations, as of August 2015: 35]

[40]      A. G. Császár, On the Structures of Free Glycine and a-Alanine, J. Mol. Struct. (Kenneth W. Hedberg Special Issue) 1995, 346, 141-152.
[Total ISI citations, as of August 2015: 128]

[41]      A. G. Császár, The Complete Vibrational Kinetic Energy Operator of Chain-Like Molecules, Magy. Kém. Foly. 1995, 101, 261-270 (in Hungarian).
[Total ISI citations, as of August 2015: 0]

[42]      A. G. Császár and N. C. Handy, On the Form of the Exact Quantum Mechanical Vibrational Kinetic Energy Operator for Penta-Atomic Molecules in Internal Coordinates, Mol. Phys. 1995, 86, 959-979.
[Total ISI citations, as of August 2015: 21]

[43]      A. G. Császár and W. D. Allen, The Effect of 1s Correlation on De, we, and re of First-Row Diatomics, J. Chem. Phys. 1996, 104, 2746-2748.
[Total ISI citations, as of August 2015: 70]

[44]      A. G. Császár, Conformers of Gaseous a-Alanine, J. Phys. Chem. 1996, 100, 3541-3551.
[Total ISI citations, as of August 2015: 158]

[45]      P. G. Szalay, A. G. Császár and L. Nemes, Electronic States of Ketene, J. Chem. Phys. 1996, 105, 1034-1045.
[Total ISI citations, as of August 2015: 26]

[46]      W. D. Allen, A. G. Császár, V. Szalay and I. M. Mills, General Derivative Relations for Anharmonic Force Fields, Mol. Phys. 1996, 89, 1213-1221.
[Total ISI citations, as of August 2015: 46]

[47]      A. G. Császár, Isomers of P2S2, J. Phys. Chem. A 1997, 101, 201-207.
[Total ISI citations, as of August 2015: 3]

[48]      I. M. B. Nielsen, W. D. Allen, A. G. Császár, and H. F. Schaefer, III, Resolution of the Silicon Dicarbide (SiC2) Saga: Ab Initio Excursions in the Web of Polytopism, J. Chem. Phys. 1997, 107, 1195-1211.
[Total ISI citations, as of August 2015: 44]

[49]      A. G. Császár and I. M. Mills, Vibrational Energy Levels of Water, Spectrochim. Acta. 1997, 53A, 1101-1122 (invited paper, recipient of the Sir Harold Thompson Memorial Award).
[Total ISI citations, as of August 2015: 54]

[50]      A. Perczel, Ö. Farkas, A. G. Császár and I. G. Csizmadia, Peptide Models XX. Aromatic Side-Chain Backbone Interaction in Phenylalanine Containing Diamide Model System. A Systematic Search for the Identification of All the Ab Initio Conformers of For-L-Phe-NH2, Can. J. Chem. 1997, 75, 1120-1130.
[Total ISI citations, as of August 2015: 45]

[51]      S. Bailleux, M. Bogey, C. Demuynck, J. L. Destombes, N. Dujardin, Y. Liu, and A. G. Császár, Ab Initio Study and Millimeterwave Spectroscopy of P2O, J. Chem. Phys. 1997, 107, 8317-8326.
[Total ISI citations, as of August 2015: 11]

[52]      A. G. Császár, W. D. Allen, and H. F. Schaefer III, In Pursuit of the Ab Initio Limit for Conformational Energy Prototypes, J. Chem. Phys. 1998, 108, 9751-9764.
[Total ISI citations, as of August 2015: 394]

[53]      A. G. Császár, J. S. Kain, O. L. Polyansky, N. F. Zobov, and J. Tennyson, Relativistic Correction to the Potential Energy Surface and Vibration-Rotation Levels of Water, Chem. Phys. Lett. 1998, 293, 317-323.
[Total ISI citations, as of August 2015: 49]

[54]      A. G. Császár, Anharmonic Molecular Force Fields, in The Encyclopedia of Computational Chemistry, eds. P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer, III, and P. R. Schreiner, Wiley: Chichester, 1998, Vol. 1, pp. 13-30.
[Total ISI citations, as of June 2010: 31]

[55]      A. G. Császár and V. Szalay, Molekularezgések elméleti vizsgálata, in: Kémia Újabb Eredményei, Ed.: B. Csákvári, Vol. 83, Akadémiai Kiadó: Budapest, 1998, pp. 213–353.
[Total ISI citations, as of April 2006: 0]

[56]      A. G. Császár and A. Perczel, Ab Initio Characterization of Peptide Building Units, Progr. Biophys. Mol. Biol. 1999, 71, 243-309.
[Total ISI citations, as of February 2014: 128]

[57]      G. Tarczay, A. G. Császár, W. Klopper, V. Szalay, W. D. Allen, and H. F. Schaefer III, The Barrier to Linearity of Water, J. Chem. Phys. 1999, 110, 11971-11981.
[Total ISI citations, as of July 2010: 46]

[58]      A. Halkier, T. Helgaker, W. Klopper, P. Jřrgensen, and A. G. Császár, Comment on “Geometry Optimization with an Inifinite Basis Set” [J. Phys. Chem. A 103 (1999) 651] and “Basis-Set Extrapolation” [Chem. Phys. Lett. 294 (1998) 45], Chem. Phys. Lett. 1999, 310, 385-389.
[Total ISI citations, as of June 2013: 51]

[59]      A. G. Császár, J. S. Kain, O. L. Polyansky, N. F. Zobov, and J. Tennyson, Erratum to “Relativistic Correction to the Potential Energy Surface and Vibration-Rotation Levels of Water” [Chem. Phys. Lett. 293 (1998) 317], Chem. Phys. Lett. 1999, 312, 613-616.
[Total ISI citations, as of January 2009: 25]

[60]      K. Aarset, A. G. Császár, E. Sibert, W. D. Allen, H. F. Schaefer III, W. Klopper, and J. Noga, Anharmonic Force Field, Vibrational Energy Levels, and Barrier to Inversion of SiH3, J. Chem. Phys. 2000, 112, 4053-4063.
[Total ISI citations, as of July 2010: 29]

[61]      I. Jákli, A. Perczel, Ö. Farkas, A. G. Császár, C. Sosa, and I. G. Csizmadia, Peptide Models XXIII. Conformational Model for Polar Side-Chain Containing Amino Acid Residues: A Comprehensive Analysis of RHF, DFT, and MP2 Properties of For‑L‑Ser‑NH2, J. Comp. Chem. 2000, 21, 626-655.
[Total ISI citations, as of July 2010: 41]

[62]      G. Tarczay, A. G. Császár, M. Leininger, and W. Klopper, The Barrier to Linearity of H2S, Chem. Phys. Lett. 2000, 322, 119-128.
[Total ISI citations, as of July 2010: 27]

[63]      A. Perczel and A. G. Császár, Toward Direct Determination of Conformations of Protein Building Units from Multidimensional NMR Experiments I. A Theoretical Case Study of For‑Gly‑NH2 and For-L-Ala-NH2, J. Comp. Chem. 2000, 21, 882-900.
[Total ISI citations, as of June 2009: 24]

[64]      A. G. Császár, W. D. Allen, Y. Yamaguchi, and H. F. Schaefer III, Ab Initio Determination of Accurate Potential Energy Hypersurfaces for the Ground Electronic States of Molecules, in Computational Molecular Spectroscopy, 2000, eds. P. Jensen and P. R. Bunker, Wiley: New York.
[Total ISI citations, as of July 2010: 43]

Excerpt from a book review [full review] in Angew. Chem. Int. Ed. 2003, 42, 21-23: “The second chapter (Császár, Allen, Yamaguchi, Schaefer) deals with the ground state surfaces of small molecules, and offers an outstanding and lucid review of current ab initio techniques and their limitations. This text can be highly recommended as a general overview for readers interested in quantum-chemical methods.”

[65]      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.
[Total ISI citations, as of July 2010: 38]

[66]      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.
[Total ISI citations, as of October 2010: 35]

[67]      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.
[Total ISI citations, as of June 2010: 36]

[68]      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.
[Total ISI citations, as of July 2010: 12]

[69]      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.
[Total ISI citations, as of March 2007: 17]

[70]      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.
[Total ISI citations, as of January 2009: 6]

[71]      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.
[Total ISI citations, as of January 2009: 16]

[72]      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.
[Total ISI citations, as of July 2010: 58]

[73]      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.
[Total ISI citations, as of June 2010: 34]

[74]      G. Tarczay, A. G. Császár, O. L. Polyansky, and J. Tennyson, Ab Initio Rovibrational Spectroscopy of H2S, J. Chem. Phys. 2001, 115, 1229-1242.
[Total ISI citations, as of January 2009: 13]

[75]      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.
[Total ISI citations, as of June 2010: 51]

[76]      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.
[Total ISI citations, as of July 2010: 21]

[77]      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.
[Total ISI citations, as of July 2010: 56]

[78]      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).
[Total ISI citations, as of August 2006: 0]

[79]      A. G. Császár, Preface to the Special Issue First-Principles Rovibrational Spectroscopy, Spectrochim. Acta A 2002, 58, 599-600.
[Total ISI citations, as of April 2007: 2]

[80]      P. Barletta, A. G. Császár, H. M. Quiney, and J. Tennyson, Higher Order Relativistic Cor­rections to the Rovibrational Levels of H2S, Chem. Phys. Lett. 2002, 361, 121-128.
[Total ISI citations, as of June 2009: 2]

[81]      V. Szalay, A. G. Császár, and M. L. Senent, Symmetry analysis of internal rotation, J. Chem. Phys. 2002, 117, 6489-6492.
[Total ISI citations, as of July 2010: 24]

[82]      A. Perczel and A. G. Császár, Toward Direct Determination of Conformations of Protein Building Units from Multidimensional NMR Experiments III. A Theoretical Case Study of For‑L-Phe‑NH2, Eur. Phys. J. D 2002, 20, 513-530.
[Total ISI citations, as of March 2008: 9]

[83]      A. G. Császár, P. Szalay, and M. L. Leininger, The Enthalpy of Formation of X2P CH, Mol. Phys. 2002, 100, 3879-3883.
[Total ISI citations, as of July 2010: 20]

[84]      O. L. Polyansky, A. G. Császár, S. V. Shirin, N. F. Zobov, P. Barletta, J. Tennyson, D. W. Schwenke, and P. J. Knowles, High-Accuracy Ab Initio Rotation-Vibration Transitions of Water, Science 2003, 299, 539-542.
[Total ISI citations, as of February 2014: 183]

[85]      E. Czinki and A. G. Császár, Conformers of Gaseous Proline, Chem. Eur. J. 2003, 9, 1008-1019.
[Total ISI citations, as of July 2010: 45]

[86]      E. Czinki, A. G. Császár, and A. Perczel, Toward Direct Determination of Conformations of Protein Building Units from Multidimensional NMR Experiments V. On the NMR spectra of beta-turns, Chem. Eur. J. 2003, 9, 1182-1191.
[Total ISI citations, as of June 2009: 9]

[87]      A. G. Császár, M. L. Leininger, and A. Burcat, The Enthalpy of Formation of X2P3/2 SH, J. Phys. Chem. A 2003, 107, 2061-2065.
[Total ISI citations, as of July 2010: 19]

[88]      V. Szalay, A. G. Császár, J. Ortigoso, and J. Santos, Rho-Axis-System Hamiltonian for Molecules with One Large Amplitude Internal Motion, J. Chem. Phys. 2003, 118, 6801-6805.
[Total ISI citations, as of June 2009: 2]

[89]      J. M. Gonzales, C. Pak, R. S. Cox, W. D. Allen, H. F. Schaefer III, A. G. Császár, and G. Tarczay, Definitive Ab Initio Studies of Model SN2 Reactions CH3X + F (X = F, Cl, CN, OH, SH, NH2, PH2), Chem. Eur. J. 2003, 9, 2173-2192.
[Total ISI citations, as of February 2014: 105]

[90]      A. G. Császár, M. L. Leininger, and V. Szalay, The Enthalpy of Formation of CH2, J. Chem. Phys. 2003, 118, 10631-10642.

[Total ISI citations, as of July 2010: 40]

[91]      A. G. Császár, Ground-State Potential Energy Surfaces at the Focal Point, in Potential Energy Surfaces for Dynamics, 2003, eds. A. Miani, J. Tennyson, and T. van Mourik, Warrington: Daresbury Laboratory, pp. 1-7.

[Total ISI citations, as of August 2007: 0]

[92]      A. Perczel, A. K. Füzéry, and A. G. Császár, Toward Direct Determination of Conformations of Protein Building Units from Multidimensional NMR Experiments IV. A Theoretical Case Study of For‑L-Ser‑NH2, J. Comp. Chem. 2003, 24, 1157-1171.
[Total ISI citations, as of March 2008: 4]

[93]      V. Szalay, G. Czakó, Á. Nagy, T. Furtenbacher, and A. G. Császár, On One-Dimensional Discrete Variable Representations with General Basis Functions, J. Chem. Phys. 2003, 119, 10512-10518.
[Total ISI citations, as of July 2010: 11]

[94]      A. G. Császár, V. Szalay, and M. L. Senent, Ab Initio Torsional Potential and Transition Frequencies of Acetaldehyde, J. Chem. Phys. 2004, 120, 1203-1207.
[Total ISI citations, as of July 2010: 20]

[95]      A. G. Császár, The Molecular Structure of Fluorinated Cyclobutenes: A Coupled Cluster Study, J. Phys. Chem. A 2004, 108, 2002-2007.
[Total ISI citations, as of June 2009: 2]

[96]      B. A. Flowers, P. G. Szalay, J. Vazquéz, J. F. Stanton, M. Kállay, J. Gauss, and A. G. Császár, Benchmark Thermochemistry of the Hydroperoxyl Radical, J. Phys. Chem. A 2004, 108, 3195-3199.
[Total ISI citations, as of July 2010: 27]

[97]      E. Czinki and A. G. Császár, On NMR Isotropic Chemical Shift Surfaces of Peptide Models, J. Mol. Struct. (THEOCHEM) (Special Issue) 2004, 675, 107-116.
[Total ISI citations, as of March 2008: 2]

[98]      W. D. Allen, E. Czinki, and A. G. Császár, Molecular Structure of Proline, Chem. Eur. J. 2004, 10, 4512-4517.
[Total ISI citations, as of July 2010: 27]

[99]      A. G. Császár, Teller Ede (1908-2003) és az elméleti molekulaspektroszkópia, Debreceni Szemle 2004, 12, 570-581 (in Hungarian).
[Total ISI citations, as of August 2007: 0]

[100]    G. Czakó, T. Furtenbacher, A. G. Császár, and V. Szalay, Variational Vibrational Calculations Using High-Order Anharmonic Force Fields, Mol. Phys. (Nicholas C. Handy Special Issue) 2004, 102, 2411-2423.
[Total ISI citations, as of July 2010: 24]

[101]    A. Tajti. P. G. Szalay , A. G. Császár, M. Kállay , J. Gauss, E. F. Valeev, B. A. Flowers, J. Vazquéz, J. F. Stanton, HEAT: High-Accuracy Extrapolated Ab Initio Thermochemistry, J. Chem. Phys. 2004, 121, 11599-11613.
[Total ISI citations, as of August 2014: 301]

Highlights: This paper has been identified as a “Highly Cited Paper” in Essential Science Indicators.

[102]    G. Czakó, V. Szalay, A. G. Császár, and T. Furtenbacher, Treating Singularities Present in the Sutcliffe-Tennyson Vibrational Hamiltonian in Orthogonal Internal Coordinates, J. Chem. Phys. 2005, 122, 024101.
[Total ISI citations, as of March 2010: 7]

[103]    G. Tasi, M. Szőri, and A. G. Császár, Semitheoretical and QSPR Estimates of the Equilibrium and Vibrationally Averaged Structure and Dipole Moment of 1-Buten-3-yne, J. Phys. Chem. A 2005, 109, 4824-4828.
[Total ISI citations, as of October 2006: 0]

[104]    B. Ruscic, J. E. Boggs, A. Burcat, A. G. Császár, J. Demaison, R. Janoschek, J. M. L. Martin, M. Morton, M. J. Rossi, J. F. Stanton, P. G. Szalay, P. R. Westmoreland, F. Zabel, and T. Bérces, IUPAC Critical Evaluation of Thermochemical Properties of Selected Radicals. Part 1, J. Phys. Chem. Ref. Data 2005, 34, 573-656.
[Total ISI citations, as of August 2014: 195]

Highlights: (1) Identified as one of the Top 20 Most Downloaded Articles by the AIP in J. Phys. Chem. Ref. Data in February 2007: http://jpcrd.aip.org/features/most_downloaded?month=2&year=2007, May 2007: http://m.jpcrd.aip.org/features/most_downloaded?month=5&year=2007, November 2007: http://m.jpcrd.aip.org/features/most_downloaded?month=11&year=2007, and December 2008: http://jpcrd.aip.org/features/most_downloaded?month=12&year=2008.
                   (2) This paper has been identified as a “Highly Cited Paper” in Essential Science Indicators.

[105]    A. G. Császár, G. Czakó, T. Furtenbacher, J. Tennyson, V. Szalay, S. V. Shirin, N. F. Zobov, and O. L. Polyansky, On Equilibrium Structures of the Water Molecule, J. Chem. Phys. 2005, 122, 214305.
[Total ISI citations, as of June 2013: 66]

Selected for the June 15, 2005 issue of Virtual Journal of Biological Physics Research. The Virtual Journal, which is published by the American Physical Society and the American Institute of Physics in cooperation with numerous other societies and publishers, is an edited compilation of links to articles from participating publishers, covering a focused area of frontier research. Access the Virtual Journal at http://www.vjbio.org.

[106]    A. G. Császár, Az elmélet új térhódítása a kémiában, Magy. Kém. Lapja 2005, 60, 202-207 (in Hungarian).
[Total ISI citations, as of June 2006: 0]

[107]    G. Tarczay, T. A. Miller, G. Czakó, and A. G. Császár, Accurate Ab Initio Determination of Spectroscopic and Thermochemical Properties of Mono- and Dichlorocarbenes, Phys. Chem. Chem. Phys. 2005, 7, 2881-2893.
[Total ISI citations, as of July 2010: 26]

[108]    F. Pollreisz, Á. Gömöry, G. Schlosser, K. Vékey, I. Solt, and A. G. Császár, Mass Spectrometric and Quantum-Chemical Study on the Structure, Stability, and Chirality of Protonated Serine Dimers, Chem. Eur. J. 2005, 11, 5908-5916.
[Total ISI citations, as of July 2010: 5]

[109]    T. Furtenbacher, G. Czakó, B. T. Sutcliffe, A. G. Császár, and V. Szalay, The Methylene Saga Continues: Stretching Fundamentals and Zero-Point Energy of X3B1 CH2, J. Mol. Struct. (J. Demaison Special Issue) 2006, 780-781, 283-294.
[Total ISI citations, as of July 2012: 16]

[110]    G. Czakó, V. Szalay, and A. G. Császár, Finite Basis Representations with Nondirect Product Basis Functions Having Structure Similar to that of Spherical Harmonics, J. Chem. Phys. 2006, 124, 014110.
[Total ISI citations, as of July 2012: 7]

[111]    S. V. Shirin, O. L. Polyansky, N. F. Zobov, R. I. Ovsyannikov, A. G. Császár, and J. Tennyson, Spectroscopically Determined Potential Energy Surfaces of the H216O, H217O, and H218O Isotopologues of Water, J. Mol. Spectry. 2006, 236, 216-223.

Identified as one of the Top 25 Hottest Articles in J. Mol. Spectry. in April-June 2006: http://top25.sciencedirect.com/subject/physics-and-astronomy/21/journal/journal-of-molecular-spectroscopy/00222852/archive/8/.

[Total ISI citations, as of July 2012: 31]

[112]    W. D. Allen, A. Bődi, V. Szalay, and A. G. Császár, Adiabatic Approximations to Internal Rotation, J. Chem. Phys. 2006, 124, 224310.

[Total ISI citations, as of October 2014: 12]

[113]    G. Tasi, R. Izsák, G. Matisz, A. G. Császár, M. Kállay, B. Ruscic, and J. F. Stanton, The Origin of Systematic Errors in the Standard Enthalpies of Formation of Alkanes Computed via Atomization Schemes, Chem. Phys. Chem. 2006, 7, 1664-1667.
[Total ISI citations, as of August 2015: 34]

[114]    Y. J. Bomble, J. Vazquéz, M. Kállay, C. Michauk, P. G. Szalay , A. G. Császár, J. Gauss, J. F. Stanton, High-Accuracy Extrapolated Ab Initio Thermochemistry. II. Minor Improvements to the Protocol and a Vital Simplification, J. Chem. Phys. 2006, 125, 064108.

[Total ISI citations, as of October 2014: 140]

Highlights: (1) Identified on the list of the Top 20 Most Downloaded Articles in JCP in August 2006: http://jcp.aip.org/features/most_downloaded?month=8&year=2006
                   (2) This paper has been identified as a “Highly Cited Paper” in Essential Science Indicators.

[115]    P. Barletta, S. V. Shirin, N. F. Zobov, O. L. Polyansky, J. Tennyson, E. F. Valeev, and A. G. Császár, The CVRQD Ab Initio Ground-State Adiabatic Potential Energy Surfaces for the Water Molecule, J. Chem. Phys. 2006, 125, 204307.
Selected for the December 1, 2006 issue of Virtual Journal of Biological Physics Research. The Virtual Journal, which is published by the American Physical Society and the American Institute of Physics in cooperation with numerous other societies and publishers, is an edited compilation of links to articles from participating publishers, covering a focused area of frontier research. Access the Virtual Journal at http://www.vjbio.org.
[Total ISI citations, as of October 2014: 74]

[116]    J. Demaison, A. G. Császár, and A. Dehayem-Kamadjeu, The Case of the Weak N-X Bond: Ab Initio, Semi-Experimental, and Experimental Equilibrium Structures of XNO (X = H, F, Cl, HO) and FNO2, J. Phys. Chem. A 2006, 110, 13609-13617.

[Total ISI citations, as of October 2014: 36]

[117]    A. G. Császár, T. Furtenbacher, and G. Czakó, The Greenhouse Effect on Earth and the Complete Spectroscopy of Water, Magy. Kém. Foly. 2006, 112, 123-128 (in Hungarian).

[Total ISI citations, as of June 2012: 0]

[118]    G. Czakó, A. G. Császár, V. Szalay, and B. T. Sutcliffe, Adiabatic Jacobi Corrections for H2+-Like Systems, J. Chem. Phys. 2007, 126, 024102.

[Total ISI citations, as of October 2014: 6]

[119]    E. Czinki, A. G. Császár, G. Magyarfalvi, P. R. Schreiner, and W. D. Allen, Secondary Structures of Peptides and Proteins via NMR Chemical Shielding Anisotropy (CSA) Parameters, J. Am. Chem. Soc. 2007, 129(6), 1568-1577.

[Total ISI citations, as of October 2014: 13]

[120]    G. Tasi and A. G. Császár, Hartree-Fock-Limit Energies and Structures with a Few Dozen Distributed Gaussians, Chem. Phys. Lett. 2007, 438, 139-143.

[Total ISI citations, as of October 2014: 22]

[121]    J. Demaison, A. G. Császár, I. Kleiner, and H. Mřllendal, Equilibrium vs. Ground-State Planarity of the CONH Linkage, J. Phys. Chem. A 2007, 111(13), 2574-2586.

[Total ISI citations, as of October 2014: 32]

[122]    V. Kasalová, W. D. Allen, H. F. Schaefer III, E. Czinki, and A. G. Császár, Molecular Structures of the Two Most Stable Conformers of Glycine, J. Comp. Chem. 2007, 28, 1373-1383.

[Total ISI citations, as of October 2014: 45]

[123]    I. Solt, I. Simon, A. G. Császár, and M. Fuxreiter, Electrostatic versus Nonelectrostatic Effects in DNA Sequence Discrimination by Divalent Ions Mg2+ and Mn2+, J. Phys. Chem. B 2007, 111, 6272-6279.

[Total ISI citations, as of October 2014: 14]

[124]    G. Czakó, T. Furtenbacher, P. Barletta, A. G. Császár, V. Szalay, and B. T. Sutcliffe, Use of a Nondirect-Product Basis for Treating Singularities in Triatomic Rotational-Vibrational Calculations, Phys. Chem. Chem. Phys. 2007, 9, 3407-3415.

[Total ISI citations, as of October 2014: 6]

[125]    E. Czinki and A. G. Császár, Empirical Isotropic Chemical Shift Surfaces, J. Biomol. NMR 2007, 38, 269-287.

[Total ISI citations, as of October 2014: 7]

[126]    E. Mátyus, G. Czakó, B. T. Sutcliffe, and A. G. Császár, Vibrational Energy Levels with Arbitrary Potentials Using the Eckart-Watson Hamiltonians and the Discrete Variable Representation, J. Chem. Phys. 2007, 127, 084102.

Selected for the September 1, 2007 issue of Virtual Journal of Biological Physics Research. The Virtual Journal, which is published by the American Physical Society and the American Institute of Physics in cooperation with numerous other societies and publishers, is an edited compilation of links to articles from participating publishers, covering a focused area of frontier research.  You can access the Virtual Journal at http://www.vjbio.org.
[Total ISI citations, as of October 2014: 49]

[127]    T. Furtenbacher, A. G. Császár, and J. Tennyson, MARVEL: Measured Active Rotational-Vibrational Energy Levels, J. Mol. Spectry. 2007, 245, 115-125.

[Total ISI citations, as of October 2014: 47]

Identified as one of the Top 25 Hottest Articles in J. Mol. Spectry. in October-December 2007: http://top25.sciencedirect.com/subject/physics-and-astronomy/21/journal/journal-of-molecular-spectroscopy/00222852/archive/14/.

[128]    A. G. Császár, G. Czakó, T. Furtenbacher, and E. Mátyus, An Active Database Approach to Complete Rotational-Vibrational Spectra of Small Molecules, Ann. Rep. Comp. Chem. 2007, 3, 155-176.

[Total ISI citations, as of July 2012: 9]

[129]    S. Kárpáti, R. Szalay, A. G. Császár, K. Süvegh, and S. Nagy, Influence of Intermolecular Interactions on the Mössbauer Quadruple Splitting of Organotin(IV) Compounds as Studied by DFT Calculations, J. Phys. Chem. A 2007, 111(50), 13172-13181.

[Total ISI citations, as of July 2012: 3]

[130]    L. Lodi, R. N. Tolchenov, J. Tennyson, A. E. Lynas-Gray, S. V. Shirin, N. F. Zobov, O. L. Polyansky, A. G. Császár, J. N. P. van Stralen, and L. Visscher, A New Ab Initio Ground State Dipole Moment Surface for the Water Molecule, J. Chem. Phys. 2008, 128, 044304.

[Total ISI citations, as of October 2014: 53]

[131]    T. Furtenbacher and A. G. Császár, On Employing H216O, H217O, H218O, and D216O Lines as Frequency Standards in the 15-170 cm-1 Window, J. Quant. Spectrosc. Rad. Transfer 2008, 109, 1234-1251.

[Total ISI citations, as of October 2014: 12]

[132]    J. Demaison, J. Liévin, A. G. Császár, and C. Gutle, Equilibrium Structure and Torsional Barrier of BH3NH3, J. Phys. Chem. A 2008, 112, 4477-4482.

[Total ISI citations, as of October 2014: 15]

[133]    P. R. Schreiner, H. P. Reisenauer, F. C. Pickard, A. C. Simmonett, W. D. Allen, E. Mátyus, and A. G. Császár, Capture of Hydroxymethylene and its Fast Disappearance through Tunnelling, Nature 2008, 453, 906-909.

[Total ISI citations, as of October 2014: 108]

[134]    G. Czakó, E. Mátyus, A. C. Simmonett, A. G. Császár, H. F. Schaefer III, and W. D. Allen, Anchoring the Absolute Proton Affinity Scale, J. Chem. Theory Comput. 2008, 4, 1220-1229.

[Total ISI citations, as of October 2014: 23]

[135]    G. Tarczay, T. A. Miller, G. Czakó, and A. G. Császár, Additions and Corrections to “Accurate ab initio Determination of Spectroscopc and Thermochemical Properties of Mono- and Dichlorocarbenes”, Phys. Chem. Chem. Phys. 2008, 10(48), 7324-7325.

[Total ISI citations, as of June 2012: 1]

[136]    A. G. Császár, The Greenhouse Effect on Earth, Természet Világa 2009, 140(2), 60-64 (in Hungarian).

[Total ISI citations, as of June 2012: 0]

[137]    E. Mátyus, G. Czakó, and A. G. Császár, Toward Black-Box-Type Full- and Reduced-Dimensional Variational (Ro)Vibrational Computations, J. Chem. Phys. 2009, 130, 134112.

Selected for the April 15, 2009 issue of Virtual Journal of Biological Physics Research. The Virtual Journal, which is published by the American Physical Society and the American Institute of Physics in cooperation with numerous other societies and publishers, is an edited compilation of links to articles from participating publishers, covering a focused area of frontier research. Access the Virtual Journal at http://www.vjbio.org.

[Total ISI citations, as of December 2014: 53]

[138]    C. Fábri, G. Czakó, G. Tasi, and A. G. Császár, Adiabatic Jacobi Corrections on the Vibrational Energy Levels of H2+ Isotopologues, J. Chem. Phys. 2009, 130, 134314.

[Total ISI citations, as of December 2014: 5]

[139]    J. Tennyson, P. F. Bernath, L. R. Brown, A. Campargue, M. R. Carleer, A. G. Császár, R. R. Gamache, J. T. Hodges, A. Jenouvrier, O. V. Naumenko, O. L. Polyansky, L. S. Rothman, R. A. Toth, A. C. Vandaele, N. F. Zobov, L. Daumont, A. Z. Fazliev, T. Furtenbacher, I. E. Gordon, S. N. Mikhailenko, and S. V. Shirin, IUPAC Critical Evaluation of the Rotational-Vibrational Spectra of Water Vapor. Part I. Energy Levels and Transition Wavenumbers for H217O and H218O, J. Quant. Spectr. Rad. Transfer 2009, 110, 573-596.

[Total ISI citations, as of December 2014: 58]

Highlights: (1) Identified as one of the Top 25 Hottest Articles in J. Quant. Spectrosc. Rad. Transfer in April-June 2009: http://top25.sciencedirect.com/subject/physics-and-astronomy/21/journal/journal-of-quantitative-spectroscopy-and-radiative-transfer/00224073/archive/22/. (2) Identified as the 8th “Most cited article published in J. Quant. Spectrosc. Rad. Transfer since 2009”: http://www.journals.elsevier.com/journal-of-quantitative-spectroscopy-and-radiative-transfer/most-cited-articles/.

[140]    G. Czakó, B. Nagy, G. Tasi, A. Somogyi, J. Simunek, J. Noga, B. J. Braams, J. M. Bowman, and A. G. Császár, Proton Affinity and Enthalpy of Formation of Formaldehyde, Int. J. Quant. Chem. 2009, 109, 2393-2409.

[Total ISI citations, as of December 2014: 24]

[141]    T. Szidarovszky, G. Czakó, and A. G. Császár, Conformers of Gaseous Threonine, Mol. Phys. (Henry F. Schaefer Special Issue) 2009, 107(8-12), 761-775.

[Total ISI citations, as of August 2015: 20]

[142]    S. L. Hobson, E. F. Valeev, A. G. Császár, and J. F. Stanton, Is the Adiabatic Approximation Sufficient to Account for the post-Born-Oppenheimer effects on Molecular Electric Dipole Moments?, Mol. Phys. (Henry F. Schaefer Special Issue) 2009, 107(8-12), 1153-1159.

[Total ISI citations, as of December 2014: 7]

[143]    J. J. Wilke, M. C. Lind, H. F. Schaefer, A. G. Császár, and W. D. Allen, Conformers of Gaseous Cysteine, J. Chem. Theory Comput. 2009, 5(6), 1511-1523.

[Total ISI citations, as of July 2016: 61]

[144]    E. Mátyus, J. Šimunek, and A. G. Császár, On Variational Computation of a Large Number of Vibrational Energy Levels and Wave Functions for Medium-Sized Molecules, J. Chem. Phys. 2009, 131, 074106.

Highlights: Identified on the list of the Top 20 Most Downloaded Articles in JCP in August 2009.

[Total ISI citations, as of December 2014: 28]

[145]    G. Czakó, E. Mátyus, and A. G. Császár, Bridging Theory with Experiment: A Benchmark Study of Thermally Averaged Structural and Effective Spectroscopic Parameters of the Water Molecule, J. Phys. Chem. A 2009, 113, 11665-11678.

[Total ISI citations, as of July 2016: 15]

[146]    P. R. Schreiner, H. P. Reisenauer, E. Mátyus, A. G. Császár, A. Siddiqi, A. C. Simmonett, and W. D. Allen, Infrared Signatures of the NCCO Radical, Phys. Chem. Chem. Phys. 2009, 11, 10385-10390.

[Total ISI citations, as of December 2014: 6]

[147]    M. Grechko, O. V. Boyarkin, P. Maksyutenko, T. R. Rizzo, N. F. Zobov, S. V. Shirin, L. Lodi, J. Tennyson, A. G. Császár, and O. L. Polyansky, State-Selective Spectroscopy of Water up to Its First Dissociation Limit, J. Chem. Phys. 2009, 131, 221105.

Highlights: (a) Identified on the list of the Top 20 Most Downloaded Articles in JCP in December 2009: http://scitation.aip.org/dbt/most_downloaded.jsp?KEY=JCPSA6&agg=md. (b)Chosen by the editors of the Journal of Chemical Physics as a Research Highlight and was featured as such on the journal website home page.

[Total ISI citations, as of December 2014: 24]

[148]    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.

[Total ISI citations, as of December 2015: 19]

Highlights: (1) Identified as one of the Top 25 Hottest Articles in J. Mol. Spectrosc. in January-March 2010: http://top25.sciencedirect.com/subject/physics-and-astronomy/21/journal/journal-of-molecular-spectroscopy/00222852/archive/26/.

   (2) Identified as the 13th “Most cited article published in J. Mol. Spectrosc. since 2009”: http://www.journals.elsevier.com/journal-of-molecular-spectroscopy/most-cited-articles/.

[149]    A. G. Császár, E. Mátyus, 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), 143-1064.

[Total ISI citations, as of December 2015: 31]

[150]    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.

[Total ISI citations, as of July 2016: 14]

[151]    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.

[Total ISI citations, as of July 2011: 0]

[152]    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.

[Total ISI citations, as of December 2014: 10]

[153]    E. Mátyus, C. Fábri, T. Szidarovszky, G. Czakó, W. D. Allen, and A. G. Császár, Assigning Quantum Labels to Variationally Computed Rotational-Vibrational Eigenstates, J.Chem. Phys. 2010, 133, 034113.

[Total ISI citations, as of December 2015: 29]

[154]    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. F. 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.

[Total ISI citations, as of July 2016: 68]

Highlights: Identified as the 13th “Most cited article published in J. Quant. Spectrosc. Rad. Transfer since 2009”: http://www.journals.elsevier.com/journal-of-quantitative-spectroscopy-and-radiative-transfer/most-cited-articles/.

[155]    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.

[Total ISI citations, as of July 2016: 34]

[156]    W. D. Allen and A. G. Császár, Quantum Theory of Equilibrium Molecular Structures, in Equilibrium Molecular Structures: From Spectroscopy to Quantum Chemistry, eds. J. Demaison, J. E. Boggs, and A. G. Császár, CRC Press: Boca Raton, 2011, pp. 1-28.

"The book contains many references, examples, and exercises and includes a CD with additional examples which make the book ideal for class instruction as well as for reader self-instruction. The book will be useful for newcomers to the field and also for experienced spectroscopists who want to expand their area of knowledge."
—Dr. James G. Speight in Petroleum and Science Technology, June 2011

[Total ISI citations, as of August 2012: 2]

[157]    A. G. Császár, Structures Averaged over Nuclear Motions, in Equilibrium Molecular Structures: From Spectroscopy to Quantum Chemistry, eds. J. Demaison, J. E. Boggs, and A. G. Császár, CRC Press: Boca Raton, 2011, pp. 233-262.

"The book contains many references, examples, and exercises and includes a CD with additional examples which make the book ideal for class instruction as well as for reader self-instruction. The book will be useful for newcomers to the field and also for experienced spectroscopists who want to expand their area of knowledge."
—Dr. James G. Speight in Petroleum and Science Technology, June 2011

[Total ISI citations, as of August 2012: 1]

[158]    C. Fábri, E. Mátyus, and A. G. Császár, Rotating Full- and Reduced-Dimensional Quantum Chemical Models of Molecules, J. Chem. Phys. 2011, 134, 074105.

[Total ISI citations, as of July 2016: 23]

[159]    N. F. Zobov, S. V. Shirin, L. Lodi, B. C. Silva, J. Tennyson, A. G. Császár, and O. L. Polyansky, First-Principles Rotation-Vibration Spectrum of Water Above Dissociation, Chem. Phys. Lett. 2011, 507, 48-51.

[Total ISI citations, as of December 2015: 12]

[160]    J. Sarka, A. G. Császár, and P. R. Schreiner, Do the Mercaptocarbene (H-C-S-H) and Selenocarbene (H-C-Se-H) Congeners of Hydroxycarbene (H-C-O-H) Undergo 1,2-H-Tunneling?, Coll. Czech Chem. Comm. 2011, 76(6), 645-667.

[Total ISI citations, as of December 2015: 7]

[161]    A. G. Császár and T. Furtenbacher, Spectroscopic Networks, J. Mol. Spectrosc. 2011, 266, 99-103.

[Total ISI citations, as of July 2016: 16]

Highlights: (1) Identified as one of the Top 25 Hottest Articles in J. Mol. Spectrosc. in April-June 2011: http://top25.sciencedirect.com/subject/chemistry/6/journal/journal-of-molecular-spectroscopy/00222852/archive/33/.

   (2) Featured in the November 2011 issue of Műszaki Magazin.

[162]    C. Fábri, E. Mátyus, T. Furtenbacher, L. Nemes, B. Mihály, T. Zoltáni, and A. G. Császár, Variational Quantum Mechanical and Active Database Approaches to the Rotational-Vibrational Spectroscopy of Ketene, J. Chem. Phys. 2011, 135, 094307.

[Total ISI citations, as of December 2015: 25]

[163]    J. Demaison, A. G. Császár, L. D. Margulčs, and H. D. Rudolph, Equilibrium Structures of Heterocyclic Molecules with Large Principal Axis Rotations upon Isotopic Substitution, J. Phys. Chem. A 2011, 115, 14078-14091.

[Total ISI citations, as of December 2015: 13]

[164]    A. G. Császár, C. Fábri, T. Szidarovszky, E. Mátyus, T. Furtenbacher, and G. Czakó, The Fourth Age of Quantum Chemistry: Molecules in Motion, Phys. Chem. Chem. Phys. 2012, 14(3), 1085-1106.

[Total ISI citations, as of July 2016: 68]

Highlights: Identified as the second most downloaded article in PCCP in December 2011: http://blogs.rsc.org/cp/2012/01/27/top-ten-most-read-pccp-articles-in-december-2/.

[165]    M. Pavanello, L. Adamowicz, A. Alijah, N. F. Zobov, I. I. Mizus, O. L. Polyansky, J. Tennyson, T. Szidarovszky, A. G. Császár, M. Berg, A. Petrignani, A. Wolf, Precision Measurements and Computations of Transition Energies in Rotationally Cold Triatomic Hydrogen Ions up to the Mid-Visible Spectral Range, Phys. Rev. Lett. 2012, 108, 023002.

[Total ISI citations, as of July 2016: 48]

Highlights: (1) http://www.uanews.org/node/46088.
                   (2) This paper has been identified as a “Highly Cited Paper” in Essential Science Indicators.

[166]    T. Furtenbacher and A. G. Császár, The Role of Intensities in Determining Characteristics of Spectroscopic Networks, J. Mol. Struct. (Boris Galabov Honour Issue) 2012, 1009, 123-129.

[Total ISI citations, as of December 2015: 7]

[167]    V. Szalay, T. Szidarovszky, G. Czakó, and A. G. Császár, A Paradox of Grid-Based Representation Techniques: Accurate Eigenvalues from Inaccurate Matrix Elements, J. Math. Chem. 2012, 50, 636-651.

[Total ISI citations, as of July 2016: 7]

[168]    D. Barna, B. Nagy, J. Csontos, A. G. Császár, and G. Tasi, Benchmarking Experimental and Computational Thermochemical Data: A Case Study of the Butane Conformers, J. Chem. Theory Comp. 2012, 8, 479-486.

[Total ISI citations, as of July 2016: 6]

[169]    A. G. Császár, Anharmonic Molecular Force Fields, WIREs CMS 2012, 2, 273-289.

[Total ISI citations, as of July 2016: 31]

[170]    I. Szabó, C. Fábri, G. Czakó, E. Mátyus, and A. G. Császár, Temperature-Dependent, Effective Structures of the 14NH3 and 14ND3 Molecules, J. Phys. Chem. A 2012, 116(17), 4356-4362.

[Total ISI citations, as of December 2015: 3]

[171]    T. Szidarovszky, C. Fábri, and A. G. Császár, The Role of Axis Embedding on Rigid Rotor Decomposition (RRD) Analysis of Variational Rovibrational Wave Functions, J. Chem. Phys. 2012, 136, 174112.

[Total ISI citations, as of July 2016: 17]

[172]    O. L. Polyansky, N. F. Zobov, I. I. Mizus, L. Lodi, S. N. Yurchenko, J. Tennyson, A. G. Császár, and O. V. Boyarkin, Global Spectroscopy of the Water Monomer, Phil. Trans. R. Soc. A 2012, 370, 2728-2748.

[Total ISI citations, as of December 2015: 17]

[173]    T. Furtenbacher and A. G. Császár, MARVEL: Measured Active Rotational-Vibrational Energy Levels. II. Algorithmic Improvements, J. Quant. Spectr. Rad. Transfer (Flaud, Camy-Peyret, Barbe Special Issue) 2012, 113, 929-935.

[Total ISI citations, as of December 2015: 15]

[174]    M. Pavanello, L. Adamowicz, A. Alijah, N. F. Zobov, I. I. Mizus, O. L. Polyansky, J. Tennyson, T. Szidarovszky, and A. G. Császár, Calibration-Quality Adiabatic Potential Energy Surfaces for H3+ and isotopologues, J. Chem. Phys. 2012, 136, 184303.

[Total ISI citations, as of December 2015: 28]

[175]    J. Demaison and A. G. Császár, Equilibrium CO Bond Lengths, J. Mol. Struct. (Jaan Laane Special Issue) 2012, 1023, 7-14.

[Total ISI citations, as of December 2015: 7]

[176]    O. L. Polyansky, A. Alijah, N. F. Zobov, I. I. Mizus, R. I. Ovsyannikov, J. Tennyson, L. Lodi, T. Szidarovszky, and A. G. Császár, Spectroscopy of H3+ Based on a New High Accuracy Global Potential Energy Surface, Phil. Trans. R. Soc. A 2012, 370, 5014-5027.

[Total ISI citations, as of December 2015: 11]

[177]    A. G. Császár, G. Czakó, T. Furtenbacher, E. Mátyus, C. Fábri, T. Szidarovszky, I. Szabó, and J. Sarka, Molecular Structure and Dynamics, Magy. Kém. Foly. 2012, 118(2-4), 181-189 (in Hungarian).

[Total ISI citations, as of February 2013: 0]

[178]    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, A. C. Vandaele, N. F. Zobov, A. R. Al Derzi, C. Fábri, A. Z. Fazliev, T. Furtenbacher, I. E. Gordon, L. Lodi, and I. I. Mizus, IUPAC Critical Evaluation of the Rotational-Vibrational Spectra of Water Vapor. Part III. Energy Levels and Transition Wavenumbers for H216O, J. Quant. Spectr. Rad. Transfer 2013, 117, 29-80.

[Total ISI citations, as of July 2016: 51]
Highlights: This paper has been identified as a “Highly Cited Paper” in Essential Science Indicators.

[179]    T. Furtenbacher, T. Szidarovszky, C. Fábri, and A. G. Császár, MARVEL Analysis of the Rotational-Vibrational States of the Molecular Ions H2D+ and D2H+, Phys. Chem. Chem. Phys. 2013, 15, 10181-10193.

[Total ISI citations, as of July 2016: 7]

[180]    J. Demaison, H. D. Rudolph, and A. G. Császár, Deformation of the Benzene Ring upon Fluorination: Equilibrium Structures of All Fluorobenzenes, Mol. Phys. (Trygve Helgaker Special Issue) 2013, 111, 1539-1562.

[Total ISI citations, as of July 2016: 10]

[181]    C. Fábri, A. G. Császár, and G. Czakó, Reduced-Dimensional Quantum Computations for the Rotational-Vibrational Dynamics of F--CH4 and F--CH2D2, J. Phys. Chem. A (Joel Bowman Festschrift) 2013, 117, 6975-6983.
[Total ISI citations, as of December 2015: 1]

[182]    T. Szidarovszky and A. G. Császár, Low-Lying Quasibound Rovibrational States of H216O, Mol. Phys. (Martin Quack Special Issue) 2013, 111, 2131-2146.
[Total ISI citations, as of December 2015: 1]

[183]    I. Szabó, A. G. Császár, and G. Czakó, Dynamics of the F- + CH3Cl → Cl- + CH3F SN2 Reaction on a Chemically Accurate Potential Energy Surface, Chem. Sci. 2013, 4, 4362-4370.

[Total ISI citations, as of July 2016: 11]

Highlights: An image associated with the article appeared on the back cover of Chem. Sci.

[184]    H. D. Rudolph, J. Demaison, and A. G. Császár, Accurate Determination of the Deformation of the Benzene Ring upon Substitution: Equilibrium Structures of Benzonitrile and Phenylacetylene, J. Phys. Chem. A 2013, 117, 12969-12982.

[Total ISI citations, as of December 2015: 6]

[185]    T. Furtenbacher, T. Szidarovszky, E. Mátyus, C. Fábri, and A. G. Császár, Analysis of the Rotational-Vibrational States of the Molecular Ion H3+, J. Chem. Theory Comp. 2013, 9, 5471-5478.

[Total ISI citations, as of December 2015: 7]

[186]    J. Demaison, A. G. Császár, P. Groner, H. D. Rudolph, and N. C. Craig, Semiexperimental Equilibrium Structures of cis,cis- and trans,trans-1,4-Difluorobutadiene by the Mixed Estimation Method and Definitive Relative Energies of the Isomers, J. Phys. Chem. A 2013, 117(49), 13166-13175.

[Total ISI citations, as of December 2015: 0]

[187]    C. Fábri, E. Mátyus, and A. G. Császár, Numerically Constructed Internal-Coordinate Hamiltonian with Eckart Embedding and its Application for the Inversion Tunnelling of the Ammonia Molecule, Spectrochim. Acta A 2014, 119, 84-89.

[Total ISI citations, as of January 2017: 16]

Highlights: This paper has been identified as a “Highly Cited Paper” by Essential Science Indicators in 2014.

[188]    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, A. C. Vandaele, and N. F. Zobov, A Database of Water Transitions from Experiment and Theory (IUPAC Technical Report), Pure Appl. Chem. 2014, 86(1), 71-83.

[Total ISI citations, as of January 2017: 24]

Highlights: (1) Identified as the second most downloaded article in Pure Appl. Chem. in 2014: http://www.degruyter.com/dg/mostdownloadedarticleslightbox/$002fj$002fpac.2014.86.issue-1$002fpac-2014-5012$002fpac-2014-5012.xml?nojs=true.

                 (2) Featured within the “Making an imPACt” column of the July-August issue of Chemistry International (2014, 36(4), 19).

[189]    C. Fábri, J. Sarka, and A. G. Császár, Communication: Rigidity of the Molecular Ion H5+, J. Chem. Phys. 2014, 140(5), 051101.

[Total ISI citations, as of January 2017: 9]

[190]    T. Furtenbacher, P. Árendás, G. Mellau, and A. G. Császár, Simple Molecules as Complex Systems, Sci. Rep. 2014, 4, 4654.

[Total ISI citations, as of January 2017: 6]

[191]    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, A. C. Vandaele, N. F. Zobov, N. Dénes, A. Z. Fazliev, T. Furtenbacher, I. E. Gordon, S.-M. Hu, T. Szidarovszky, and I. A. Vasilenko, IUPAC Critical Evaluation of the Rotational-Vibrational Spectra of Water Vapor. Part IV. Energy Levels and Transition Wavenumbers for D216O, D217O, and D218O, J. Quant. Spectr. Rad. Transfer 2014, 142, 93-108.

[Total ISI citations, as of January 2017: 23]

[192]    T. Szidarovszky and A. G. Császár, Grid-based Empirical Improvement of Molecular Potential Energy Surfaces, J. Phys. Chem. A 2014, 118, 6256-6265.

[Total ISI citations, as of January 2017: 1]

[193]    T. Softley, A. G. Császár, P. De Natale, M. Herman, and M. Quack, Special Issue: 23rd Colloquium on High Resolution Molecular Spectroscopy, Mol. Phys. 2014, 118, 2373.

[Total ISI citations, as of September 2014: 0]

[194]    C. Fábri, T. Furtenbacher, and A. G. Császár, A hybrid variational-perturbational nuclear motion algorithm, Mol. Phys. 2014, 118, 2462-2467.

[Total ISI citations, as of January 2017: 6]

[195]    E. Mátyus, T. Szidarovszky, and A. G. Császár, Modelling Non-Adiabatic Effects in H3+: Solution of the Rovibrational Schrödinger Equation with Motion-Dependent Masses and Mass Surfaces, J. Chem. Phys. 2014, 141, 154111.

[Total ISI citations, as of January 2017: 2]

[196]    J. Tennyson, P. F. Bernath, A. Campargue, A. G. Császár, L. Daumont, R. R. Gamache, J. T. Hodges, D. Lisak, O. V. Naumenko, L. S. Rothman, H. Tran, N. F. Zobov, J. Buldyreva, C. D. Boone, M. D. De Vizia, L. Gianfrani, J.-M. Hartmann, R. McPheat, D. Weidmann, J. Murray, N. H. Ngo, and O. L. Polyansky, Recommended Isolated-Line Profile for Representing High-Resolution Spectroscopic Transitions (IUPAC Technical Report), Pure Appl. Chem. 2014, 86, 1931-1943.

[Total ISI citations, as of January 2017: 41]

[197]    G. Czakó, A. G. Császár, and H. F. Schaefer, Surprising Quenching of the Spin-Orbit Interaction Significantly Diminishes H2O…X [X = F, Cl, Br, I] Dissociation Energies, J. Phys. Chem. A (David Yarkony Special Issue) 2014, 118, 11956-11961.

[Total ISI citations, as of January 2017: 3]

[198]    T. Szidarovszky and A. G. Császár, Toward Accurate Thermochemistry of the 24MgH, 25MgH, and 26MgH Molecules at Elevated Temperatures: Corrections Due to Unbound States, J. Chem. Phys. 2015, 142, 014103.

[Total ISI citations, as of January 2017: 4]

[199]    A. G. Császár, J. Demaison, and H. D. Rudolph, Equilibrium Structures of 3-, 4-, 5-, 6-, and 7-Membered Unsaturated N-containing Heterocycles, J. Phys. Chem. A 2015, 119, 1731-1746.

[Total ISI citations, as of July 2016: 5]

[200]    A. R. Al Derzi, T. Furtenbacher, J. Tennyson, S. N. Yurchenko, and A. G. Császár, MARVEL Analysis of the Measured High-Resolution Spectra of 14NH3, J. Quant. Spectrosc. Rad. Transfer 2015, 161, 117-130.

[Total ISI citations, as of January 2017: 16]

[201]    P. R. Schreiner, J. P. Wagner, H. P. Reisenauer, D. Gerbig, D. Ley, J. Sarka, A. G. Császár, A. Vaughn, and W. D. Allen, Domino Tunneling, J. Am. Chem. Soc. 2015, 137, 7828-7834.

[Total ISI citations, as of January 2017: 5]

Highlights: Featured in http://comporgchem.com/blog/.

[202]    J. Tennyson and A. G. Császár, Spectroscopy of Water, Chem. Int. 2015, 37, 25-26.

[Total ISI citations, as of December 2015: 0]

[203]    J. Sarka, C. Fábri, T. Szidarovszky, A. G. Császár, Z. Lin, and A. B. McCoy, Modelling Rotations, Vibrations, and Rovibrational Couplings in Astructural Molecules – A Case Study Based on the H5+ Molecular Ion, Mol. Phys. 2015, 113, 1873-1883.

[Total ISI citations, as of January 2017: 4]

[204]    A. G. Császár and T. Furtenbacher, Zero-Cost Estimation of Zero-Point Energies, J. Phys. Chem. A 2015, 119, 10229-10240.

[Total ISI citations, as of January 2017: 2]

[205]    A. G. Császár and T. Furtenbacher, Promoting and Inhibiting Tunneling via Nuclear Motions, Phys. Chem. Chem. Phys. 2016, 18, 1092-1104.

[Total ISI citations, as of January 2017: 3]

[206]    P. Árendás, T. Furtenbacher, and A. G. Császár, On Spectra of Spectra, J. Math. Chem. 2016, 54, 806-822.

[Total ISI citations, as of January 2017: 1]

[207]    A. G. Császár, G. Chambaud, R. Linguerri, and M. Hochlaf, Les mouvements des molécules: des outils en développement pour explorer la matičre, Act. Chim. J. 2016, 404, 22-27.

[Total ISI citations, as of July 2016: 0]

[208]    J. Sarka and A. G. Császár, Interpretation of the Vibrational Energy Level Structure of the Astructural Molecular Ion H5+ and All of Its Deuterated Isotopomers, J. Chem. Phys. 2016, 144, 154309.

[Total ISI citations, as of January 2017: 3]

[209]    Y. Ajali, T. Trabelsi, O. Denis-Alpiraz, T. Stoecklin, A. G. Császár, M. Mogren Al-Mogren, J. S. Francisco, and M. Hochlaf, Vibrational Memory in Quantum Localized States, Phys. Rev. A 2016, 93, 052514.

[Total ISI citations, as of July 2016: 0]

[210]    T. Furtenbacher, I. Szabó, A. G. Császár, P. F. Bernath, S. N. Yurchenko, and J. Tennyson, Experimental Energy Levels and the Related High-Temperature Partition Function of the 12C2 Molecule, Astrophys. J. Suppl. 2016, 224, 44.

[Total ISI citations, as of January 2017: 3]

[211]    J. Sarka, D. Lauvergnat, V. Brites, A. G. Császár, and C. Léonard, Rovibrational States of the F-(H2O) and F-(D2O) Complexes, Phys. Chem. Chem. Phys. 2016, 18, 17678-17690.

[Total ISI citations, as of January 2017: 1]

[212]    H. Chung, B. J. Braams, K. Bartschat, A. G. Császár, G. W. F. Drake, T. Kirchner, V. Kokoouline, and J. Tennyson, Uncertainty Estimates for Theoretical Atomic and Molecular Data, J. Phys. D 2016, 49, 363002.

[Total ISI citations, as of April 2017: 6]

[213]    J. Sarka, A. G. Császár, S. C. Althorpe, D. J. Wales, and E. Mátyus, Rovibrational Transitions of the Methane-Water Dimer from Intermolecular Quantum Dynamical Computations, Phys. Chem. Chem. Phys. 2016, 18, 22816-22826.

[Total ISI citations, as of August 2016: 0]

Highlights: Featured on the back cover of the journal.

[214]    A. G. Császár, T. Furtenbacher, and P. Árendás, Small Molecules – Big Data, J. Phys. Chem. A 2016, 120, 8949-8969.

[Total ISI citations, as of November 2016: 0]

Highlights: Featured on the front cover of the journal.

[215]    T. Furtenbacher, T. Szidarovszky J. Hruby, A. A. Kyuberis, N. F. Zobov, O. L. Polyansky, J. Tennyson, A. G. Császár, Definitive Ideal-Gas Thermochemical Functions of the H216O Molecule, J. Phys. Chem. Ref. Data 2016, 45, 043104.

[Total ISI citations, as of January 2017: 0]

[216]    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.

[Total ISI citations, as of May 2017: 1]

[217]    D. Papp, T. Szidarovszky, J. Sarka, E. Mátyus, A. G. Császár, M. Hochlaf, and T. Stoecklin, Complex Rovibrational Dynamics of the Ar-NO+ Complex, Phys. Chem. Chem. Phys. 2017, 19, 8152-8160.

[Total ISI citations, as of April 2017: 0]

Highlights: Featured on the front cover of the journal.

[218]    J. Demaison, N. C. Craig, R. Gurusinghe, M. J. Tubergen, H. D. Rudolph, L. Coudert, P. G. Szalay, 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.

[Total ISI citations, as of May 2017: 0]

[219]    I. Simkó, T. Furtenbacher, J. Hruby, A. A. Kyuberis, 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, in press.

[220]    R. Tóbiás, T. Furtenbacher, and A. G. Császár, Cycle Bases to the Rescue, J. Quant. Spectrosc. Rad. Transfer 2017, in press.

[221]    D. Papp, P. Rovó, I. Jákli, A. G. Császár, A. Perczel, Four Faces of the Interaction between Ions and Aromatic Rings, J. Comp. Chem. 2017, in press.

[222]    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, in press.

[223]    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, submitted for publication.

[224]    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. Drouin, S. A. Tashkun, V. I. Perevalov, Total Internal Partition Sums for 167 Isotopologues of 53 Molecules Important in Planetary Atmospheres, J. Quant. Spectrosc. Rad. Trans. 2017, in press.

[225]    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, accepted for publication.

[226]    J. Tennyson, O. L. Polyansky, N. F. Zobov, A. Alijah, and A. G. Császár, High Accuracy Computations of the Spectrum of H3+, J. Phys. B 2017, submitted for publication.