[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.
[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. Spectrosc.
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
[Total ISI citations, as of August 2015: 54]
[50] A. Perczel, Ö.
Farkas, A. G. Császár and
[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
[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 2020: 66]
[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,
[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,
[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,
[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. Spectrosc. 2006,
236, 216-223.
Identified as one of the Top 25 Hottest Articles in J. Mol. Spectrosc. 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 2020: 50]
[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. Spectrosc. 2007, 245, 115-125.
[Total ISI citations, as of October 2014: 47]
Identified as one of the Top 25 Hottest Articles in J. Mol. Spectrosc. 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. Transf. 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 July 2020: 186]
[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 August 2017: 30]
[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 August 2017: 80]
[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 August 2017: 6]
[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. Transf. 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. Transf. 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. Transf. 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 2017: 26]
[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 August 2017: 7]
[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 August 2017: 34]
[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 August 2017: 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, 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. Transf. 2010,
111(9), 143-1064.
[Total ISI citations, as of T.2017: 42]
[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 T.2017: 16]
[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 August 2017: 35]
[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. Transf. 2010, 111, 2160-2184.
[Total ISI citations, as of T.2017: 83]
Highlights: Identified as the 13th “Most cited article
published in J. Quant. Spectrosc. Rad.
Transf. 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 T.2017: 39]
[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 August 2017: 33]
[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 August 2017: 18]
[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 August 2017: 7]
[161] A. G. Császár and T. Furtenbacher,
Spectroscopic Networks, J. Mol. Spectrosc.
2011, 266, 99-103.
[Total ISI citations, as of August 2017: 21]
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 August 2017: 33]
[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 November 2022: 22]
[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 November 2022: 168]
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 November 2022: 84]
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 November 2022: 33]
[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 November 2022: 10]
[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 August 2017: 6]
[169] A. G. Császár, Anharmonic Molecular
Force Fields, WIREs CMS 2012, 2, 273-289.
[Total ISI citations, as of November 2022: 64]
[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 November 2022: 7]
[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 November 2022: 27]
[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 January 2024: 36]
[173] T. Furtenbacher
and A. G. Császár, MARVEL: Measured
Active Rotational-Vibrational Energy Levels. II. Algorithmic Improvements, J. Quant. Spectr. Rad. Transf. (Flaud, Camy-Peyret, Barbe Special Issue)
2012, 113, 929-935.
[Total ISI citations, as of January 2024: 105]
[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 August 2017: 36]
[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 November 2022: 31]
[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 January 2024: 32]
[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.
[Total ISI citations, as of January 2024: 199]
Highlights: This paper has been identified as a “Highly Cited Paper” by
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 January 2024: 36]
[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 January 2024: 36]
[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 January 2024: 10]
[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 January 2024: 17]
[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 January 2024: 67]
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 January 2024: 27]
[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 January 2024: 49]
[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 November 2022: 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 2024: 43]
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 2024: 72]
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 in 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 2024: 29]
[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 2024: 25]
[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. Transf. 2014,
142, 93-108.
[Total ISI citations, as of January 2024: 75]
[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 2024: 2]
[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, 112, 2373.
[Total ISI citations, as of January 2024: 1]
[194] C.
Fábri, T. Furtenbacher, and A. G.
Császár, A hybrid variational-perturbational nuclear motion algorithm, Mol. Phys. 2014, 112, 2462-2467.
[Total ISI citations, as of January 2024: 10]
[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 2024: 19]
[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 2024: 214]
[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 2024: 6]
[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 2024: 20]
[199] A. G. Császár, J. Demaison, and H. D.
Rudolph, Equilibrium Structures of Three-, Four-, Five-, Six-, and
Seven-Membered Unsaturated N-containing Heterocycles, J. Phys. Chem. A 2015, 119, 1731-1746.
[Total ISI citations, as of January 2024: 31]
[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. Transf. 2015, 161, 117-130.
[Total ISI citations, as of January 2024: 66]
[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 2024: 37]
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 2024: 14]
[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 2024: 8]
[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 2024: 11]
[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 2024: 17]
[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 2024: 28]
[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 January 2024: 14]
[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 2024: 45]
[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 2024: 20]
[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 January 2024: 66]
[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 January 2024: 20]
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 January 2024: 29]
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 2024: 33]
[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 January 2024: 46]
[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 January 2024: 16]
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 January 2024: 5]
[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,
46, 023104.
[Total ISI citations, as of January 2024: 16]
Highlights: Editor’s
pick.
[220] 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.
[Total ISI citations, as of January 2024: 20]
[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, 38, 1762-1773.
[Total ISI citations, as of January 2024: 8]
[222] 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.
[Total ISI citations, as of January 2024: 14]
[223] 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.
[Total ISI citations, as of January 2024: 27]
Highlights: Editor’s choice.
[224] 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.
[Total ISI citations, as of January 2024: 2099]
Highlights: (1) Hot
paper. (2) Highly
cited paper.
[225] 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.
[Total ISI citations, as of January 2024: 114]
[226] R.
Tóbiás, T. Furtenbacher, and A. G.
Császár, Cycle Bases to the Rescue, J.
Quant. Spectrosc. Rad. Transf. 2017,
203, 557-564.
[Total ISI citations, as of January 2024: 14]
[227] 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, 50, 232001.
[Total ISI citations, as of January 2024: 16]
[228] K. L. Chubb, M. Joseph, J. Franklin, N.
Choudhury, T. Furtenbacher, A. G.
Császár, G. Gaspard, P. Aguoko, A. Kelly, S. N. Yurchenko, J. Tennyson, and
C. Sousa-Silva, MARVEL Analysis of the Measured High-Resolution Rovibronic
Spectra of C2H2, J.
Quant. Spectrosc. Rad. Transf. 2018,
204, 42-55.
[Total ISI citations, as of January 2024: 38]
[229] 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. 2018, 39, 424-437.
[Total ISI citations, as of January 2024: 3]
[230] E. Czinki, T. Furtenbacher, A. G. Császár, A. K. Eckhardt, and G.
Ch. Mellau, The 1943 K Emission Spectrum of H216O Between
6600 and 7050 cm-1, J. Quant.
Spectrosc. Rad. Transf. 2018, 206, 46-54.
[Total ISI citations, as of January 2024: 6]
[231] R. Tóbiás, T. Furtenbacher, A. G. Császár, O. Naumenko, J.
Tennyson, P. Kumar, and B. Poirier, Critical Evaluation of Measured
Rotational-Vibrational Transitions of Four Sulphur Isotopologues of S16O2,
J. Quant. Spectrosc. Rad. Transf. 2018, 208, 152-163.
[Total ISI citations, as of January 2024: 33]
[232] D. Papp, A. G. Császár, K. Yamanouchi, and T. Szidarovszky, Rovibrational
Resonances in H2He+, J.
Chem. Theory Comput. 2018, 14, 1523-1533.
[Total ISI citations, as of January 2023: 10]
[233] T. Szidarovszky, G. Halász, A. G. Császár, L. Cederbaum, and Á.
Vibók, Direct Signatures of Light-Induced Conical Intersections on the
Field-Dressed Spectrum of Na2, J.
Phys. Chem. Lett. 2018, 9,
2739-2745.
[Total ISI citations, as of January 2024: 29]
[234] C. Fábri and A. G. Császár, Vibrational Quantum Graphs and their Application to
the Quantum Dynamics of CH5+, Phys. Chem. Chem. Phys. 2018,
20, 16913-16917.
[Total ISI citations, as of January 2024: 11]
Highlights: 2018
PCCP Hot Article.
[235] K. L. Chubb, O. Naumenko, S. Keely, S.
Bartolotto, S. Macdonald, M. Mukhtar, A. Grachov, J. White, E. Coleman, A. Liu,
A. Z. Fazliev, E. R. Polovtseva, V.-M. Horneman, A. Campargue, T. Furtenbacher,
A. G. Császár, S. N. Yurchenko, and
J. Tennyson, MARVEL Analysis of the Measured High-Resolution Rovibrational
Spectra of H232S, J.
Quant. Spectrosc. Rad. Transf. 2018,
218, 178-186.
[Total ISI citations, as of January 2024: 28]
[236] T. Szidarovszky, A. G. Császár, G. J. Halász, L. S. Cederbaum, and Á. Vibók, Conical
Intersections Induced by Quantum Light: Field-Dressed Spectra from the Weak to
the Ultrastrong Coupling Regimes, J.
Phys. Chem. Lett. 2018, 9, 6215-6223.
[Total ISI citations, as of January 2024: 57]
[237] L. K. McKemmish, J. Borsovszky, K. L. Goodhew,
S. Sheppard, A. F. V. Bennett, A. D. J. Martin, A. Singh, C. A. J. Sturgeon, T.
Furtenbacher, A. G. Császár, J.
Tennyson, MARVEL Analysis of the Measured High-Resolution Rovibronic Spectra of
90Zr16O, Astrophys.
J. 2018, 867, 33.
[Total ISI citations, as of January 2024: 24]
[238] C. Fábri, R. Marquardt, A. G. Császár, and M. Quack, Controlling Tunneling in Ammonia
Isotopomers, J. Chem. Phys. 2019, 150, 014102.
[Total ISI citations, as of January 2024: 23]
Highlights: Editor’s choice.
[239] J. Šmydke, C. Fábri, J.
Sarka, and A. G. Császár, Rovibrational
Quantum Dynamics of the Vinyl Radical and its Deuterated Isotopologues, Phys.
Chem. Chem. Phys. 2019, 21,
3453-3472.
[Total ISI citations, as of January 2024: 13]
Highlights: 2018
PCCP Hot Article.
[240] R. Tóbiás, T. Furtenbacher, J. Tennyson, and
A. G. Császár, Accurate Empirical
Rovibrational Energies and Transitions of H216O, Phys. Chem. Chem. Phys. 2019, 21, 3473-3495.
[Total ISI citations, as of January 2024: 49]
[241] T. Furtenbacher, M. Horváth, D. Koller, A.
Balogh, I. Balogh, and A. G. Császár,
MARVEL Analysis of the Measured High-Resolution Rovibronic Spectra and Definitive
Ideal-Gas Thermochemistry of the 16O2 Molecule, J. Phys. Chem. Ref. Data 2019, 48, 023101.
[Total ISI citations, as of January 2024: 14]
Highlights: Scilight
article.
[242] A. G.
Császár, T. Szidarovszky, O. Asvany, and S. Schlemmer, Fingerprints of
Microscopic Superfluidity in HHen+
Clusters, Mol. Phys. (Dieter Cremer Memorial Issue) 2019, 117, 1559-1583.
[Total ISI citations, as of January 2024: 10]
[243] A. G. Császár and M. Hochlaf, Special
Issue: Atoms, Molecules, and Clusters in Motion, Mol. Phys.
2019, 117, 1587-1588.
[Total ISI citations, as of May 2023: 3]
[244] J. Šmydke and A. G. Császár, On the Use of Reduced Density Matrices for the
Semi-Automatic Assignment of Vibrational States, Mol. Phys. (Atoms, Molecules,
and Clusters in Motion Special Issue) 2019,
117, 1682-1693.
[Total ISI citations, as of January 2024: 6]
[245] D. Darby-Lewis, H. Shah, D. Joshi, F. Kahn,
M. Kauwo, N. Sethi, P. F. Bernath, T. Furtenbacher, R. Tóbiás, A. G. Császár, and J. Tennyson, MARVEL
Analysis of the Measured High-Resolution Spectra of 14NH, J. Mol. Spectrosc. 2019, 362, 69-76.
[Total ISI citations, as of January 2024: 20]
[246] M. P. Metz, K. Szalewicz, J. Sarka, R.
Tóbiás, A. G. Császár, and E.
Mátyus, Molecular Dimers of Methane Clathrates: ab initio Potential Energy
Surfaces and Variational Vibrational States, Phys. Chem. Chem. Phys. 2019,
21, 13504-13525.
[Total ISI citations, as of January 2024: 26]
Highlights: 2019
PCCP Hot Article.
[247] I. Simkó, T. Szidarovszky, and A. G. Császár, Toward Automated
Variational Computation of Rovibrational Resonances, Including a Case Study of
the H2 Dimer, J. Chem. Theory
Comput. 2019, 15, 4156-4169.
[Total ISI citations, as of January 2024: 4]
[248] A. G.
Császár, Digital Chemistry, Magy.
Kém. Foly. 2019, 125, 105-110 (in Hungarian).
[Total ISI citations, as of February 2022: 0]
[249] O. Asvany, S. Schlemmer, T. Szidarovszky,
and A. G. Császár, Infrared
Signatures of the HHen+
and DHen+, n = 3–6, Complexes, J. Phys. Chem. Lett. 2019,
10, 5325-5330.
[Total ISI citations, as of January 2024: 18]
[250] T. Szidarovszky, G. J. Halász, A. G. Császár, and Á. Vibók, Rovibronic
Spectra of Molecules Dressed by Laser Fields, Phys. Rev. A 2019, 100, 033414.
[Total ISI citations, as of January 2024: 11]
[251] B. Lu, C. Song, W. Qian, Z. Wu, A. G. Császár, and X. Zeng,
Heterocumulenic Carbene Nitric Oxide Radical OCCNO, Chem. Comm. 2019, 55, 13510-13513.
[Total ISI citations, as of January 2024: 4]
[252] A. G.
Császár, C. Fábri, and J. Sarka, Quasistructural Molecules, WIREs Comput. Mol. Sci. 2020, 10, e1432.
[Total ISI citations, as of January 2024: 15]
[253] J. Sarka, B. Poirier, V. Szalay, and A. G. Császár, On Neglecting Coriolis
and Related Couplings in Rovibrational Spectroscopy: Considerations of
Symmetry, Accuracy, and Simplicity, Sci.
Rep. 2020, 10, 4872.
[Total ISI citations, as of January 2024: 6]
[254] R. Tóbiás, T. Furtenbacher, I. Simkó, A. G. Császár, M. L. Diouf, F. M. J.
Cozijn, J. M. A. Staa, E. J. Salumbides, and W. Ubachs,
Spectroscopic-Network-Assisted Precision Spectroscopy: Application to Water, Nat. Commun. 2020, 11, 1708.
[Total ISI citations, as of January 2024: 28]
Highlights: (1) Editor’s
highlight. (2) Molecular skyscrapers: Device
& materials engineering blog. (3) Inforádió
– Szigma a holnap világa.
[255] T. Furtenbacher, P. A. Coles, J. Tennyson,
S. N. Yurchenko, S. Yu, B. Drouin, R. Tóbiás, and A. G. Császár, Empirical Rovibrational Energy Levels of Ammonia up
to 7500 cm-1, J. Quant.
Spectrosc. Rad. Transf. 2020, 251, 107027.
[Total ISI citations, as of January 2024: 26]
[256] T. Furtenbacher, R. Tóbiás, J. Tennyson, O.
L. Polyansky, and A. G. Császár,
W2020: A Database of Validated Rovibrational Experimental Transitions and
Empirical Energy Levels of H216O, J. Phys. Chem. Ref. Data 2020,
49, 033101.
[Total ISI citations, as of January 2024: 21]
Highlights: Scilight article.
[257] A. G.
Császár, I. Simkó, T. Szidarovszky, G. C. Groenenboom, T. Karman, and A.
van der Avoird, Rotational-Vibrational Resonance States, Phys. Chem. Chem. Phys. 2020,
22, 15081-15104.
[Total ISI citations, as of January 2024: 9]
Highlights: (1) 2020
HOT PCCP article. (2) Front cover.
[258] T. Szidarovszky, G. J. Halász, A. G. Császár, and Á. Vibók,
Light-Dressed Spectroscopy, in Progress
in Ultrafast Intense Laser Science XV, eds. Kaoru Yamanouchi, Philippe
Martin, Marc Sentis, Li Ruxin, and Didier Normand, Top. Appl. Phys. 2020, 136, 77-100.
[Total ISI citations, as of September 2021: 0]
[259] L. K. McKemmish, A.-M. Syme, J. Borsovszky,
S. N. Yurchenko, J. Tennyson, T. Furtenbacher, and A. G. Császár, An Update to the MARVEL Dataset and ExoMol Line List
for 12C2, Mon. Not.
R. Astron. Soc. 2020, 497, 1081-1097.
[Total ISI citations, as of January 2024: 22]
[260] M. Töpfer, A. Jensen, K. Nagamori, H.
Kohguchi, T. Szidarovszky, A. G. Császár,
S. Schlemmer, and O. Asvany, Spectroscopic Signatures of HHe2+
and HHe3+, Phys.
Chem. Chem. Phys. 2020, 22, 22885-22888.
[Total ISI citations, as of January 2024: 11]
[261] P. Árendás, T. Furtenbacher, and A. G. Császár, From Bridges to Cycles
in Spectroscopic Networks, Sci. Rep. 2020, 10, 19489.
[Total ISI citations, as of January 2024: 2]
[262] T. Furtenbacher, R. Tóbiás, J. Tennyson, O.
L. Polyansky, A. Kyuberis, R. I. Ovsyannikov, N. F. Zobov, and A. G. Császár, The W2020 Database of
Validated Rovibrational Experimental Transitions and Empirical Energy Levels of
Water Isotopologues. Part II. H217O and H218O
with an update to H216O, J. Phys. Chem. Ref. Data 2020,
49, 043103.
[Total ISI citations, as of January 2024: 26]
Highlights: Front cover.
[263] A. G.
Császár, C. Fábri, and T. Szidarovszky, Exact Numerical Methods for
Stationary-State-Based Quantum Dynamics of Complex Polyatomic Molecules, in Molecular Spectroscopy and Quantum Dynamics,
eds. M. Quack and R. Marquardt, Elsevier, 2021,
pp. 43-78.
[Total ISI citations, as of July 2021: 0]
[264] A. G.
Császár and C. Fábri, From Tunneling Control to Controlling Tunneling, in
Tunnelling in Molecules, eds. Sebastian Kozuch and Johannes Kaestner, Royal
Society of Chemistry: London, 2021,
pp. 146-166.
[Total ISI citations, as of July 2021: 0]
[265] J. Sarka, B. Poirier, V. Szalay, and A. G. Császár, On Neglecting Coriolis
and Related Couplings in First-Principles Rovibrational Spectroscopy:
Considerations of Symmetry, Accuracy, and Simplicity. Part II. Case Studies for
H2O isotopologues, H3+, O3, and NH3,
Spectrochim. Acta Part A 2021, 250, 119164.
[Total ISI citations, as of January 2024: 7]
[266] P. Árendás and A. G. Császár, Comment on “Wigner Numbers” [J. Chem. Phys. 151,
244122 (2019)], J. Chem. Phys. 2021, 154, 087101.
[Total ISI citations, as of May 2023: 0]
[267] O. Asvany, S. Schlemmer, A. van der Avoird,
T. Szidarovszky, and A. G. Császár,
Vibrational Spectroscopy of H2He+ and D2He+,
J. Mol. Spectrosc. 2021, 377, 111423.
[Total ISI citations, as of January 2024: 6]
[268] A. Al-Derzi, J. Tennyson, S. Yurchenko, M.
Melosso, N. Jiang, C. Puzzarini, L. Dore, T. Furtenbacher, R. Tóbiás, and A. G. Császár, An Improved
Rovibrational Line List of Formaldehyde, H212C16O,
J. Quant. Spectrosc. Rad. Transf. 2021, 266, 107563.
[Total ISI citations, as of January 2024: 17]
[269] J. Šmydke and A. G. Császár, Understanding the Structure of Complex
Multidimensional Wave Functions. A Case Study of Excited Vibrational States of
Ammonia, J. Chem. Phys. 2021, 154, 144306.
[Total ISI citations, as of January 2024: 1]
[270] J. I. Rawlinson, C. Fábri, and A. G. Császár, Exactly Solvable 1D Model Explains the Low-Energy Vibrational Level Structure of Protonated Methane, Chem. Comm. 2021, 57, 4827-4830.
[Total ISI citations, as of January 2024: 2]
[271] M. L. Diouf, R. Tóbiás, I. Simkó, F. M. J.
Cozijn, E. J. Salumbides, W. Ubachs, and A. G. Császár, Network-Based Design of Near-Infrared Lamb-Dip
Experiments and Determination of Pure Rotational Energies of H218O at kHz Accuracy, J. Phys. Chem. Ref. Data 2021, 50, 023106.
[Total ISI citations, as of January 2024: 7]
Highlights: Front cover.
[272] R. Tóbiás, K. Bérczi, C. Szabó, and A. G. Császár, autoECART: Automatic
Energy Conservation Analysis of Rovibronic Transitions, J. Quant. Spectrosc. Rad. Transf. 2021, 272, 107756.
[Total ISI
citations, as of January 2024: 2]
[273] A. G.
Császár, Á. Szabados, and I. Szalai, The Future is Present. Roundtable
Discussions on the Occasion of OTDK. Part I, Magy. Kém. Lapja 2021, 76, 250-254 (in Hungarian).
[Total ISI
citations, as of February 2022: 0]
[274] A. G.
Császár, Á. Szabados, and I. Szalai, The Future is Present. Roundtable
Discussions on the Occasion of OTDK. Part II, Magy. Kém. Lapja 2021, 76, 293-297 (in Hungarian).
[Total ISI
citations, as of February 2022: 0]
[275] P. Árendás, T.
Furtenbacher, and A. G. Császár, Selecting Lines for Spectroscopic
(Re)measurements to Improve the Accuracy of Absolute Energies of Rovibronic
Quantum States, J. Cheminform. 2021, 13, 67.
[Total ISI
citations, as of November 2021: 0]
[276] J. I. Rawlinson, C. Fábri, and A. G. Császár, The Rovibrational
Aharonov-Bohm Effect, Phys. Chem. Chem.
Phys. 2021, 23, 24154-24164.
[Total ISI
citations, as of January 2024: 2]
[277] I. E. Gordon, L. S.
Rothman, R. J. Hargreaves, R. Hashemi, E. V. Karlovets, F. M. Skinner, E. K.
Conway, C. Hill, R. V. Kochanova, Y. Tana, P. Wcislo, A. A. Finenko, K. Nelson,
P. F. Bernath, M. Birk, V. Boudon, A. Campargue, K. V. Chance, A. Coustenis, B.
J. Drouin, J.–M. Flaud, R. R. Gamache, J. T. Hodges, D. Jacquemart, E. J.
Mlawer, A. V. Nikitin, V. I. Perevalov, M. Rotger, K. P. Shines, J. Tennyson,
G. C. Toon, H. Tran, V. G. Tyuterev, E. M. Adkins, A. Baker, A. Barber, E.
Canev, A. G. Császár, O. Egorov, A. J. Fleisher, A. Foltynowicz, T.
Furtenbacher, J. J. Harrison, J.–M. Hartmann, V.–M. Horneman, X. Huang, T.
Karman, J. Karnsa, S. Kassi, I. Kleiner, V. Kofman, F. Kwabia–Tchana, T. J.
Lee, D. A. Longo, A. A. Lukashevskaya, O. M. Lyulin, V. Yu. Makhneva, S. T. Massie,
M. Melosso, S. N. Mikhailenko, D. Mondelain, H. S. P. Müller, O. V. Naumenko,
A. Perrin, O. L. Polyansky, E. Raddaoui, P. L. Rastonah, Z. D. Reed, M. Rey, C.
Richard, R. Tóbiás, I. Sadieky, D. W. Schwenke, E. Starikova, K. Sung, F.
Tamassia, S. A. Tashkun, J. Vander Auwera, A. A. Vigasina, G. L. Villanueva, B.
Vispoel, G. Wagner, S. N. Yurchenko, The HITRAN2020 Molecular Spectroscopic
Database, J. Quant. Spectr. Rad. Transf. 2022, 277, 107949.
[Total ISI
citations, as of January 2024: 523]
Highlights: Hot paper (WoS).
[278] B. Rácsai, T. Furtenbacher, L. Fusina, G. Di
Lonardo, and A. G. Császár, MARVEL Analysis of the High-Resolution Rovibrational
Spectra of H16O35Cl, J. Mol.
Spectrosc. 2022,
384, 111561.
[Total ISI
citations, as of January 2024: 1]
[279] I. Simkó, K. Chordiya, A. G. Császár, M. U. Kahaly, and T. Szidarovszky, Quantum-Chemical
Perspective on the Laser-Induced Alignment and Orientation Dynamics of the CH3X
(X = F, Cl, Br, I) Molecules, J. Comp.
Chem. 2022, 43, 519-538.
[Total ISI
citations, as of January 2024: 5]
[280] R. R. Gamache, B. Vispoel, M. Rey, V.
Tyuterev, A. Barbe, A. Nikitin, O. L. Polyansky, J. Tennyson, S. N. Yurchenko, A. G. Császár, T. Furtenbacher, V. I.
Perevalov, and S. A. Tashkun, Partition Sums for Non-Local Thermodynamic
Equilibrium Conditions for Nine Molecules of Importance in Planetary
Atmospheres, Icarus 2022, 378, 114947.
[Total ISI
citations, as of January 2024: 7]
[281] R. Tóbiás, P. Árendás, and A. G. Császár, Normal-Mode Vibrational
Analysis of Weakly-Bound Oligomers at Constrained Stationary Points of
Arbitrary Order, J. Chem. Theory Comput.
2022, 18, 1788-1798.
[Total ISI
citations, as of May 2022: 0]
[282] E. Vogt, I. Simkó, A. G. Császár, H. G. Kjaergaard, Reduced-Dimensional Vibrational
Models of the Water Dimer, J. Chem. Phys.
2022, 156, 164304.
[Total ISI
citations, as of January 2024: 4]
[283] D. Kedziera, G. Rauhut, and A. G. Császár, Structure, Energetics,
and Dynamics of the Chromophores of HHen+,
H2Hen+,
and Hen+
Clusters, Phys. Chem. Chem. Phys. 2022, 24, 12176-12195.
[Total ISI
citations, as of November 2022: 0]
Highlights: 2022 HOT PCCP article.
[284] T. Furtenbacher, S. T. Hegedus, J. Tennyson,
and A. G. Császár, Analysis of
Measured High-Resolution Doublet Rovibronic Spectra and Related Line Lists of 12CH
and 16OH, Phys. Chem. Chem.
Phys. 2022, Phys. Chem. Chem.
Phys. 2022, 24, 19287-19301.
[Total ISI citations, as of January 2024: 2]
[285] H. Kageyama, T. Szidarovszky, T. Ando, A.
Iwasaki, A. G. Császár, and K. Yamanouchi, Vibrational Wave-Packet
Dynamics of H2O+ and H2O by Strong-Field Fourier-Transform Spectroscopy, Chem.
Phys. Lett. (Kozo Kuchitsu Memorial Issue) 2022, 805, 139941
[Total ISI citations, as of January 2024: 1]
[286] M. L. Diouf, R. Tóbiás, T. van der Schaaf,
F. M. J. Cozijn, E. J. Salumbides, A. G.
Császár, and W. Ubachs, Ultraprecise Rovibrational Energies in the
(2 0 0) Vibrational Band of H216O, Mol. Phys. (HRMS 2021/Jean-Marie Flaud Festschrift) 2022, 121, e2050430.
[Total ISI
citations, as of January 2024: 4]
[287] M. L. Diouf, R. Tóbiás, F. M. J. Cozijn, E.
J. Salumbides, C. Fábri, C. Puzzarini, A.
G. Császár, and W. Ubachs, Parity-Pair-Mixing Effects in
Nonlinear Spectroscopy of HDO, Opt. Expr.
2022, 30,
46040-46059.
[Total ISI
citations, as of January 2024: 1]
[288] A. G.
Császár, C. Fábri, and J. Rawlinson, Dynamics of Quasistructural Molecules,
Magy. Kém. Foly. 2022, 128, 123-129 (in
Hungarian).
[Total ISI
citations, as of September 2023: 0]
[289] I. Simkó, C. Fábri, and A. G. Császár, Quantum-Chemical and Quantum-Graph Models of the Dynamical
Structure of CH5+, J. Chem. Theory Comput. 2023, 19, 42-50.
[Total ISI
citations, as of January 2024: 2]
[290] A. G.
Császár, Research in the Fourth Age of Quantum Chemistry, Magy. Kém. Foly. 2023, 129, 15-33 (in
Hungarian).
[Total ISI
citations, as of October 2023: 0]
[291] A. Castrillo, E.
Fasci, M. Asad Khan, S. Gravina, L. Gianfrani, T. Furtenbacher, and A. G. Császár, Spectroscopic Network of 12C2H2 Formed by Transitions Measured with kHz Accuracy,
Phys. Chem. Chem. Phys. 2023, 25, 23614-23625.
[Total ISI citations, as of October 2023: 0]
[292] I. Simkó, C. Schran, F. Brieuc, C. Fábri, O.
Asvany, S. Schlemmer, D. Marx, and A. G.
Császár, Quantum Nuclear Delocalization and its Rovibrational Fingerprints,
Angew. Chem. Int. Ed. 2023, 62, e202306744.
[Total ISI
citations, as of October 2023: 0]
[293] G. Ecseri, I. Simkó, T.
Furtenbacher, B. Rácsai, L. Fusina, G. Di Lonardo, K. Peterson, A. G. Császár, Joint Analysis of the Experimental
High-Resolution Spectra of H16O37Cl and H16O35Cl with Emphasis on the 2n2 Band, J. Mol. Spectrosc.
2023, 397,
111834.
[Total ISI
citations, as of October 2023: 0]
[294] E. Vogt, I. Simkó, A. G. Császár, and H. Kjaergaard, Quantum Chemical Investigation of
theCold Water Dimer Spectrum in the First OH-Stretching Overtone Region
Provides a New Interpretation, J. Phys.
Chem. A 2023, 127, 9409-9418.
[Total ISI
citations, as of January 2024: 1]
[295] I. Simkó, R. Tóbiás, and A. G. Császár, Unusual Dynamics and
Spectroscopic Fingerprints of Linear Molecular Systems Solvated by Rare-Gas
Atoms, J. Chem. Theory Comput. 2023, 19, 8767-8781.
[Total ISI citations,
as of January 2024: 0]
[296] P. Árendás, T. Furtenbacher, and A. G. Császár, Verification Labels for
Rovibronic Quantum State Energy Uncertainties, Sci. Rep. 2024, 14, 794.
[Total ISI citations,
as of January 2024: 0]
[297] J. Salem, R. Tóbiás, A. G. Császár, M. M. Al-Mogren, N.-E. Jaidane, and M. Hochlaf,
Temperature-Dependent Line-Broadening Effects in CO2 Caused by Ar, ChemPhysChem 2024, 25, e202300467.
[Total ISI
citations, as of January 2024: 0]
[298] P. Árendás, T. Furtenbacher, and A. G. Császár, Spectroscopic Heat Maps
Reveal How to Design Experiments to Improve the Uncertainties of Transitions
and Energy Levels Present in line-by-line databases, J. Quant. Spectrosc. Rad. Transf. 2024, 315, 108878.
[Total ISI
citations, as of January 2024: 0]
[299] M. T. I. Ibrahim, D. Alatoom, T.
Furtenbacher, A. G. Császár, S. N.
Yurchenko, A. A. A. Azzam, and J. Tennyson, MARVEL Analysis of High-Resolution
Rovibrational Spectra of 13C16O2, J. Comp. Chem. 2024, in press.
[300] R. Tóbiás, M. L. Diouf, F. M. J. Cozijn, W.
Ubachs, and A. G. Császár, All Paths
Lead to Hubs in the Spectroscopic Networks of Water Isotopologues H216O
and H218O, Comms.
Chem. 2024, in press.
[301] J. Tennyson, T. Furtenbacher, S. N. Yurchenko,
and A. G. Császár, Empirical
Rovibrational Energy Levels for Nitrous Oxide, J. Quant. Spectrosc. Rad. Transf. 2023, in press.
[302] D. Alatoom, M. T. I. Ibrahim, T.
Furtenbacher, A. G. Császár, S. N.
Yurchenko, A. A. A. Azzam, and J. Tennyson, MARVEL Analysis of High-Resolution
Rovibrational Spectra of 16O12C18O, J. Comp. Chem. 2024, submitted.