Most cited papers in Molecular spectroscopy and chirality
What are the most cited papers in Molecular spectroscopy and chirality?
The most cited paper in Molecular spectroscopy and chirality is "Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions" (Raghavachari Krishnan, J. Stephen Binkley, Rolf Seeger et al., 1980), with 17,828 citations. Next come "Dictionary of protein secondary structure: Pattern recognition of hydrogen‐bonded and geometrical features" (15,893) and "The ORCA program system" (13,548).
Showing 50 of 100 papers. Every paper with more than 1,371 citations is listed.
| # | Paper | ||
|---|---|---|---|
| 1 | Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions Raghavachari Krishnan, J. Stephen Binkley, Rolf Seeger et al. · The Journal of Chemical Physics | 1980 | 17,828 |
| 2 | Dictionary of protein secondary structure: Pattern recognition of hydrogen‐bonded and geometrical features Wolfgang Kabsch, Christian Sander · Biopolymers | Dec 1983 | 15,893 |
| 3 | The ORCA program system Frank Neese · Wiley Interdisciplinary Reviews Computational Molecular Science | 28 Jun 2011 | 13,548 |
| 4 | Open Babel: An open chemical toolbox Noel M. O’Boyle, Michael Banck, Craig A. James et al. · Journal of Cheminformatics | 7 Oct 2011 | 11,469 |
| 5 | The Cambridge Structural Database: a quarter of a million crystal structures and rising Frank H. Allen · Acta Crystallographica Section B Structural Science | 29 May 2002 | 10,334 |
| 6 | Chemistry with ADF G. te Velde, F. Matthias Bickelhaupt, Evert Jan Baerends et al. · Journal of Computational Chemistry | 23 Apr 2001 | 10,169 |
| 7 | Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18 A. D. McLean, Graham S. Chandler · The Journal of Chemical Physics | 15 May 1980 | 9,809 |
| 8 | Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon David E. Woon, Thom H. Dunning · The Journal of Chemical Physics | 15 Jan 1993 | 9,597 |
| 9 | Patterns in Hydrogen Bonding: Functionality and Graph Set Analysis in Crystals Joel Bernstein, Raymond E. Davis, Liat Shimoni et al. · Angewandte Chemie International Edition in English | 18 Aug 1995 | 8,233 |
| 10 | PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data Daniel R. Roe, Thomas E. Cheatham · Journal of Chemical Theory and Computation | 10 Jun 2013 | 7,841 |
| 11 | Separable dual-space Gaussian pseudopotentials Stefan Goedecker, M. P. Teter, Jürg Hutter · Physical review. B, Condensed matter | 15 Jul 1996 | 7,602 |
| 12 | MOLMOL: A program for display and analysis of macromolecular structures Reto Koradi, Martin Billeter, Kurt Wüthrich · Journal of Molecular Graphics | Feb 1996 | 7,190 |
| 13 | Reaction path following in mass-weighted internal coordinates Carlos Alberto Gonzalez, H. Bernhard Schlegel · The Journal of Physical Chemistry | Jul 1990 | 6,003 |
| 14 | The interpretation of protein structures: Estimation of static accessibility B. Lee, F.M. Richards · Journal of Molecular Biology | Feb 1971 | 5,925 |
| 15 | Roothaan-Hartree-Fock atomic wavefunctions Enrico Clementi, Carla Roetti · Atomic Data and Nuclear Data Tables | Sep 1974 | 5,528 |
| 16 | The ORCA quantum chemistry program package Frank Neese, Frank Wennmohs, Ute Becker et al. · The Journal of Chemical Physics | 12 Jun 2020 | 5,351 |
| 17 | Gaussian-Type Functions for Polyatomic Systems. I Sigeru Huzinaga · The Journal of Chemical Physics | 15 Feb 1965 | 4,970 |
| 18 | Some Factors in the Interpretation of Protein Denaturation W. Kauzmann · Advances in protein chemistry | 1959 | 4,885 |
| 19 | Escape from Flatland: Increasing Saturation as an Approach to Improving Clinical Success Frank Lovering, Jack Andrew Bikker, Christine C. Humblet · Journal of Medicinal Chemistry | 14 Oct 2009 | 4,568 |
| 20 | Fingerprinting intermolecular interactions in molecular crystals Mark A. Spackman, Joshua J. McKinnon · CrystEngComm | 2002 | 4,108 |
| 21 | How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules? Junmei Wang, Piotr Cieplak, Peter A. Kollman · Journal of Computational Chemistry | 2000 | 3,994 |
| 22 | Macromodel—an integrated software system for modeling organic and bioorganic molecules using molecular mechanics Fariborz Mohamadi, Nigel G. J. Richards, Wayne C. Guida et al. · Journal of Computational Chemistry | May 1990 | 3,774 |
| 23 | NMR Chemical Shifts of Common Laboratory Solvents as Trace Impurities Hugo Emilio Gottlieb, Vadim Kotlyar, Abraham Nudelman · The Journal of Organic Chemistry | Oct 1997 | 3,742 |
| 24 | Essential dynamics of proteins Andrea Amadei, Antonius B. M. Linssen, Herman J. C. Berendsen · Proteins Structure Function and Bioinformatics | Dec 1993 | 3,543 |
| 25 | Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms Arthur J. H. Wachters · The Journal of Chemical Physics | Feb 1970 | 3,437 |
| 26 | How to study proteins by circular dichroism Sharon M. Kelly, Thomas J. Jess, Nicholas C. Price · Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics | 6 Jul 2005 | 3,372 |
| 27 | ACPYPE - AnteChamber PYthon Parser interfacE Alan Sousa da Silva, Wim Vranken · BMC Research Notes | 23 Jul 2012 | 3,233 |
| 28 | Gaussian-Type Functions for Polyatomic Systems. II Sigeru Huzinaga, Yoshiko Sakai · The Journal of Chemical Physics | Feb 1969 | 3,221 |
| 29 | AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules David A. Pearlman, David Andrew Case, James W. Caldwell et al. · Computer Physics Communications | Sep 1995 | 3,156 |
| 30 | New High-Intensity Source of Polarization-Entangled Photon Pairs Paul G. Kwiat, Klaus Mattle, Harald Weinfurter et al. · Physical Review Letters | 11 Dec 1995 | 3,151 |
| 31 | Estimation of Protein Secondary Structure from Circular Dichroism Spectra: Comparison of CONTIN, SELCON, and CDSSTR Methods with an Expanded Reference Set Narasimha Sreerama, Robert W. Woody · Analytical Biochemistry | Dec 2000 | 3,036 |
| 32 | Protein backbone angle restraints from searching a database for chemical shift and sequence homology Gabriel Cornilescu, Frank Delaglio, Ad Bax · Journal of Biomolecular NMR | Mar 1999 | 2,972 |
| 33 | Analysis of Macromolecular Polydispersity in Intensity Correlation Spectroscopy: The Method of Cumulants Dennis E. Koppel · The Journal of Chemical Physics | Dec 1972 | 2,876 |
| 34 | Vibrational Spectroscopy and Conformation of Peptides, Polypeptides, and Proteins S. Krimm, Jagdeesh Bandekar · Advances in protein chemistry | 1986 | 2,869 |
| 35 | Substituent Constants for Correlation Analysis in Chemistry and Biology. Gordon L. Flynn · Journal of Pharmaceutical Sciences | Sep 1980 | 2,829 |
| 36 | Advances in methods and algorithms in a modern quantum chemistry program package Yihan Shao et al. · Physical Chemistry Chemical Physics | 2006 | 2,816 |
| 37 | Continuous surface charge polarizable continuum models of solvation. I. General formalism Giovanni Scalmani, Michael J. Frisch · The Journal of Chemical Physics | 17 Mar 2010 | 2,764 |
| 38 | Experimental Realization of Einstein-Podolsky-Rosen-Bohm Gedankenexperiment : A New Violation of Bell's Inequalities Alain Aspect, Philippe Grangier, Gérard Roger · Physical Review Letters | 12 Jul 1982 | 2,709 |
| 39 | Physics of liquid crystals Michael J. Stephen, Joseph P. Straley · Reviews of Modern Physics | Oct 1974 | 2,627 |
| 40 | The Properties of Known Drugs. 1. Molecular Frameworks Guy W. Bemis, Mark A. Murcko · Journal of Medicinal Chemistry | 1996 | 2,604 |
| 41 | Submicrosecond bistable electro-optic switching in liquid crystals Noel A. Clark, Sven Torbjörn Lagerwall · Applied Physics Letters | Jun 1980 | 2,597 |
| 42 | Graph-set analysis of hydrogen-bond patterns in organic crystals Margaret C. Etter, John Chisholm MacDonald, Joel Bernstein · Acta Crystallographica Section B Structural Science | Apr 1990 | 2,563 |
| 43 | ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution Chuan Tian, Koushik Kasavajhala, Kellon A. A. Belfon et al. · Journal of Chemical Theory and Computation | 12 Nov 2019 | 2,552 |
| 44 | The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets M. Beck · Physics Reports | 2000 | 2,488 |
| 45 | Gabedit—A graphical user interface for computational chemistry softwares Abdul-Rahman Allouche · Journal of Computational Chemistry | 6 Jul 2010 | 2,486 |
| 46 | Attenuated T 2 relaxation by mutual cancellation of dipole–dipole coupling and chemical shift anisotropy indicates an avenue to NMR structures of very large biological macromolecules in solution Konstantin Pervushin, Roland Riek, Gerhard Wider et al. · Proceedings of the National Academy of Sciences | 11 Nov 1997 | 2,471 |
| 47 | Automated exploration of the low-energy chemical space with fast quantum chemical methods Philipp Pracht, Fabian Bohle, Stefan Grimme · Physical Chemistry Chemical Physics | 2020 | 2,455 |
| 48 | Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals Narbe Mardirossian, Martin Head‐Gordon · Molecular Physics | 21 Jun 2017 | 2,388 |
| 49 | DICHROWEB, an online server for protein secondary structure analyses from circular dichroism spectroscopic data Lee Whitmore, B.A. Wallace · Nucleic Acids Research | Jul 2004 | 2,368 |
| 50 | The fitting and prediction of vibration-rotation spectra with spin interactions Herbert M. Pickett · Journal of Molecular Spectroscopy | Aug 1991 | 2,350 |
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.