Most cited papers in Molecular Spectroscopy and Structure
What are the most cited papers in Molecular Spectroscopy and Structure?
The most cited paper in Molecular Spectroscopy and Structure is "Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets" (Michael J. Frisch, John Anthony Pople, J. Stephen Binkley, 1984), with 8,596 citations. Next come "The Hydrogen Bond in the Solid State" (6,246) and "An Extended Hückel Theory. I. Hydrocarbons" (4,626).
Showing 50 of 100 papers. Every paper with more than 656 citations is listed.
| # | Paper | ||
|---|---|---|---|
| 1 | Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets Michael J. Frisch, John Anthony Pople, J. Stephen Binkley · The Journal of Chemical Physics | Apr 1984 | 8,596 |
| 2 | The Hydrogen Bond in the Solid State Thomas Steiner · Angewandte Chemie International Edition | 2 Jan 2002 | 6,246 |
| 3 | An Extended Hückel Theory. I. Hydrocarbons Roald Hoffmann · The Journal of Chemical Physics | 15 Sep 1963 | 4,626 |
| 4 | Application of the pople-santry-segal CNDO method to the cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane Kenneth B. Wiberg · Tetrahedron | 1968 | 4,493 |
| 5 | The Grotthuss mechanism Noam Agmon · Chemical Physics Letters | Oct 1995 | 3,479 |
| 6 | Semiempirical hybrid density functional with perturbative second-order correlation Stefan Grimme · The Journal of Chemical Physics | 13 Jan 2006 | 3,451 |
| 7 | Natural bond orbital analysis of near-Hartree–Fock water dimer Alan E. Reed, Frank Weinhold · The Journal of Chemical Physics | 15 Mar 1983 | 3,068 |
| 8 | Star Formation in the Milky Way and Nearby Galaxies Robert C. Kennicutt, Neal J. Evans · Annual Review of Astronomy and Astrophysics | 28 Aug 2012 | 2,941 |
| 9 | An Evaluation of Harmonic Vibrational Frequency Scale Factors Jeffrey P. Merrick, Damian Moran, Leo Radom · The Journal of Physical Chemistry A | 19 Oct 2007 | 2,728 |
| 10 | Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties David E. Woon, Thom H. Dunning · The Journal of Chemical Physics | 15 Feb 1994 | 2,652 |
| 11 | Theory of Star Formation Christopher F. McKee, Eve C. Ostriker · Annual Review of Astronomy and Astrophysics | 25 Jun 2007 | 2,489 |
| 12 | Star Formation in Molecular Clouds: Observation and Theory Frank H. Shu, Fred C. Adams, Susana Lizano · Annual Review of Astronomy and Astrophysics | Sep 1987 | 2,403 |
| 13 | Accuracy of AH n equilibrium geometries by single determinant molecular orbital theory P. C. Hariharan, John Anthony Pople · Molecular Physics | 1974 | 2,311 |
| 14 | SUBMILLIMETER, MILLIMETER, AND MICROWAVE SPECTRAL LINE CATALOG Herbert M. Pickett, Robert L. Poynter, Edward Arnold Cohen et al. · Journal of Quantitative Spectroscopy and Radiative Transfer | Nov 1998 | 2,209 |
| 15 | A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements ( Z = 1–86) Stefan Grimme, Christoph Bannwarth, Philip Shushkov · Journal of Chemical Theory and Computation | 18 Apr 2017 | 2,049 |
| 16 | The Cologne Database for Molecular Spectroscopy, CDMS: a useful tool for astronomers and spectroscopists Holger S P Müller, F. Schlöder, JÜRGEN STUTZKI et al. · Journal of Molecular Structure | 21 Feb 2005 | 2,036 |
| 17 | A long-range-corrected time-dependent density functional theory Yoshihiro Tawada, Takao Tsuneda, Susumu Yanagisawa et al. · The Journal of Chemical Physics | 19 Apr 2004 | 1,916 |
| 18 | Molecular Orbital Studies of Hydrogen Bonds. III. C=O···H–O Hydrogen Bond in H2CO···H2O and H2CO···2H2O Keiji Morokuma · The Journal of Chemical Physics | Aug 1971 | 1,913 |
| 19 | The C−H···O Hydrogen Bond: Structural Implications and Supramolecular Design Gautam Radhakrishna Desiraju · Accounts of Chemical Research | 11 Sep 1996 | 1,872 |
| 20 | Intermolecular Forces A. David Buckingham | 1980 | 1,860 |
| 21 | The second-order approximate coupled cluster singles and doubles model CC2 Ove Christiansen, Henrik Koch, Poul Jørgensen · Chemical Physics Letters | Sep 1995 | 1,832 |
| 22 | Blue-Shifting Hydrogen Bonds Pavel Hobza, Zdeněk Havlas · Chemical Reviews | 14 Sep 2000 | 1,817 |
| 23 | Complex Organic Interstellar Molecules Eric Herbst, Ewine F. van Dishoeck · Annual Review of Astronomy and Astrophysics | 20 Aug 2009 | 1,762 |
| 24 | A computer program for fast non-LTE analysis of interstellar line spectra F. F. S. van der Tak, J. H. Black, F. L. Schöier et al. · Astronomy and Astrophysics | 3 Apr 2007 | 1,724 |
| 25 | THE SPITZER c2d LEGACY RESULTS: STAR-FORMATION RATES AND EFFICIENCIES; EVOLUTION AND LIFETIMES Neal J. Evans, Michael M. Dunham, Jes Kristian Jørgensen et al. · The Astrophysical Journal Supplement Series | 11 Mar 2009 | 1,682 |
| 26 | The spectrum of molecular nitrogen Alf Lofthus, Paul H. Krupenie · Journal of Physical and Chemical Reference Data | 1977 | 1,655 |
| 27 | Determination of Molecular Structure from Microwave Spectroscopic Data J. Kraitchman · American Journal of Physics | 1953 | 1,624 |
| 28 | A survey for circumstellar disks around young stellar objects Steven V. W. Beckwith, Anneila I. Sargent, R. Chini et al. · The Astronomical Journal | Mar 1990 | 1,613 |
| 29 | Accretion and the Evolution of T Tauri Disks Lee W Hartmann, Nuria Calvet, Erik Gullbring et al. · The Astrophysical Journal | Mar 1998 | 1,586 |
| 30 | Resonant amplification of ν oscillations in matter and solar-neutrino spectroscopy S. Mikheyev, A. Yu. Smirnov · Il Nuovo Cimento C | 1986 | 1,425 |
| 31 | Evaluated Gas Phase Basicities and Proton Affinities of Molecules; Heats of Formation of Protonated Molecules Sharon G. Lias, Joel Fredric Liebman, Rhoda D. Levin · Journal of Physical and Chemical Reference Data | Jul 1984 | 1,328 |
| 32 | GALLEX solar neutrino observations: results for GALLEX IV Wolfgang Hampel et al. · Physics Letters B | Feb 1999 | 1,325 |
| 33 | The Cologne Database for Molecular Spectroscopy, CDMS Holger S P Müller, Sven Thorwirth, Daniel A. Roth et al. · Astronomy and Astrophysics | May 2001 | 1,280 |
| 34 | The Vibration-Rotation Energies of Molecules Harald H. Nielsen · Reviews of Modern Physics | Apr 1951 | 1,234 |
| 35 | Fractionnement en oxygène 18 et en deutérium entre l’eau et sa vapeur Michel Majoube · Journal de Chimie Physique | 1971 | 1,205 |
| 36 | A Molecular Jump Mechanism of Water Reorientation Damien Laage, James T. Hynes · Science | 26 Jan 2006 | 1,176 |
| 37 | Correlation of Rates of Intramolecular Tunneling Processes, with Application to Some Group V Compounds R. Stephen Berry · The Journal of Chemical Physics | Mar 1960 | 1,159 |
| 38 | Handbook of He(I) photoelectron spectra of fundamental organic molecules M Robin · Journal of Electron Spectroscopy and Related Phenomena | 1982 | 1,158 |
| 39 | Characterization of a Dihydrogen Bond on the Basis of the Electron Density Paul L. A. Popelier · The Journal of Physical Chemistry A | 4 Feb 1998 | 1,137 |
| 40 | The ultraviolet bands of OH Fundamental data G. H. Dieke, H. M. Crosswhite · Journal of Quantitative Spectroscopy and Radiative Transfer | Apr 1962 | 1,124 |
| 41 | Protoplanet Migration by Nebula Tides William R. Ward · Icarus | Apr 1997 | 1,089 |
| 42 | Distributed multipole analysis, or how to describe a molecular charge distribution Anthony J. Stone · Chemical Physics Letters | Oct 1981 | 1,087 |
| 43 | Approximate Self-Consistent Molecular Orbital Theory. II. Calculations with Complete Neglect of Differential Overlap John Anthony Pople, Gerald A. Segal · The Journal of Chemical Physics | 15 Nov 1965 | 1,083 |
| 44 | Tables of molecular vibrational frequencies. Consolidated volume II Takehiko Shimanouchi · Journal of Physical and Chemical Reference Data | Jul 1977 | 1,068 |
| 45 | Observations of the Icy Universe Adwin C. A. Boogert, P. A. Gerakines, Douglas C. B. Whittet · Annual Review of Astronomy and Astrophysics | 11 Jul 2015 | 1,044 |
| 46 | Organic Molecules in the Interstellar Medium, Comets, and Meteorites: A Voyage from Dark Clouds to the Early Earth P. Ehrenfreund, Steven B. Charnley · Annual Review of Astronomy and Astrophysics | Sep 2000 | 1,038 |
| 47 | Molecular Clusters of π-Systems: Theoretical Studies of Structures, Spectra, and Origin of Interaction Energies KWANG SOO KIM, P. Tarakeshwar, Jin Yong Lee · Chemical Reviews | 27 Sep 2000 | 1,027 |
| 48 | Defining the hydrogen bond: An account (IUPAC Technical Report) E. Arunan, Gautam Radhakrishna Desiraju, Roger A. Klein et al. · Pure and Applied Chemistry | 8 Jul 2011 | 1,011 |
| 49 | Fundamental Properties of the CH···O Interaction: Is It a True Hydrogen Bond? Yanliang Gu, Tapas Kar, Steve Scheiner · Journal of the American Chemical Society | 25 Sep 1999 | 1,009 |
| 50 | Determination of Molecular Structures from Ground State Rotational Constants C. C. Costain · The Journal of Chemical Physics | Oct 1958 | 1,002 |
Citations are OpenAlex's own counts, from its 2026-09-23 snapshot, so the ranking can differ from Google Scholar or Web of Science. A paper is listed for a field when OpenAlex files it under one of the field's topics; retracted papers and papers whose citation count cannot be traced to citing works are left out, and a preprint and the article it became are shown once. Release dates are OpenAlex's: where a source gave only a month or a year, that is what is shown. How the lists are chosen.