Topic · Chemical Reaction Mechanisms
Most cited papers in Chemical Reaction Mechanisms
What are the most cited papers in Chemical Reaction Mechanisms?
The most cited paper in Chemical Reaction Mechanisms is "Conceptual Density Functional Theory" (Paul Geerlings, Frank De Proft, Wilfried Langenaeker, 2003), with 5,304 citations. Next come "PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical p K a Predictions" (4,654) and "Interactions with Aromatic Rings in Chemical and Biological Recognition" (3,543).
Showing 50 of 100 papers. Every paper with more than 519 citations is listed.
| # | Paper | ||
|---|---|---|---|
| 1 | Conceptual Density Functional Theory Paul Geerlings, Frank De Proft, Wilfried Langenaeker · Chemical Reviews | 17 Apr 2003 | 5,304 |
| 2 | PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical p K a Predictions Mats H. M. Olsson, Chresten R. Søndergaard, Michał Rostkowski et al. · Journal of Chemical Theory and Computation | 6 Jan 2011 | 4,654 |
| 3 | Interactions with Aromatic Rings in Chemical and Biological Recognition Emmanuel A. Meyer, Ronald K. Castellano, François Diederich · Angewandte Chemie International Edition | 13 Mar 2003 | 3,543 |
| 4 | Using redundant internal coordinates to optimize equilibrium geometries and transition states Chunyang Peng, Philippe Y. Ayala, H. Bernhard Schlegel et al. · Journal of Computational Chemistry | 15 Jan 1996 | 2,751 |
| 5 | Protective groups in organic synthesis Philip Hodge · Polymer | 1992 | 2,222 |
| 6 | Epik: a software program for pK a prediction and protonation state generation for drug-like molecules John C. Shelley, Anuradha Cholleti, Leah L. Frye et al. · Journal of Computer-Aided Molecular Design | 26 Sep 2007 | 2,140 |
| 7 | Asymmetric Catalysis by Chiral Hydrogen‐Bond Donors Mark S. Taylor, Eric N. Jacobsen · Angewandte Chemie International Edition | 21 Feb 2006 | 1,908 |
| 8 | Artificial Organic Host Molecules for Anions Franz Peter Schmidtchen, Michael J. Berger · Chemical Reviews | Aug 1997 | 1,785 |
| 9 | A Medicinal Chemist’s Guide to Molecular Interactions Caterina Bissantz, Bernd Kuhn, Martin Ståhl · Journal of Medicinal Chemistry | 26 Mar 2010 | 1,760 |
| 10 | IMOMM: A new integrated ab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states Feliu Maseras, Keiji Morokuma · Journal of Computational Chemistry | Sep 1995 | 1,721 |
| 11 | Electrophilicity Index Pratim Kumar Chattaraj, Utpal Sarkar, Debesh Ranjan Roy · Chemical Reviews | 25 May 2006 | 1,668 |
| 12 | Stereoselective Organic Reactions in Water Ulf M. Lindström · Chemical Reviews | 19 Jun 2002 | 1,643 |
| 13 | Key green chemistry research areas—a perspective from pharmaceutical manufacturers David J. C. Constable, Peter J. Dunn, John D. Hayler et al. · Green Chemistry | 2007 | 1,554 |
| 14 | Hepatic Triphosphopyridine Nucleotide-Cytochrome c Reductase: Isolation, Characterization, and Kinetic Studies Alvah H. Phillips, ROBERT G. LANGDON · Journal of Biological Chemistry | Aug 1962 | 1,433 |
| 15 | Determination ofD-amino acids. II. Use of a bifunctional reagent, 1,5-difluoro-2,4-dinitrobenzene Peter S. Marfey · Carlsberg Research Communications | 1984 | 1,386 |
| 16 | New Dual Descriptor for Chemical Reactivity Christophe Morell, André Grand, Alejandro Toro‐Labbé · The Journal of Physical Chemistry A | 13 Dec 2004 | 1,375 |
| 17 | Simple Allosteric Model for Membrane Pumps Oleg Jardetzky · Nature | Aug 1966 | 1,338 |
| 18 | Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches Dirk Bakowies, Walter Thiel · The Journal of Physical Chemistry | 1996 | 1,279 |
| 19 | Water: Nature’s Reaction Enforcer—Comparative Effects for Organic Synthesis “In-Water” and “On-Water” Richard Noel Butler, Anthony G. Coyne · Chemical Reviews | 3 Sep 2010 | 1,110 |
| 20 | Quantitative characterization of the global electrophilicity power of common diene/dienophile pairs in Diels–Alder reactions Luis Ramon Domingo, María José Aurell, Patricia Pérez et al. · Tetrahedron | May 2002 | 1,085 |
| 21 | Über Pyridinium‐ N ‐phenol‐betaine und ihre Verwendung zur Charakterisierung der Polarität von Lösungsmitteln Karl Dimroth, Christian L. Reichardt, Theodor Siepmann et al. · Justus Liebig s Annalen der Chemie | 18 Feb 1963 | 1,081 |
| 22 | Understanding the Reactivity of Captodative Ethylenes in Polar Cycloaddition Reactions. A Theoretical Study Luis Ramon Domingo, Eduardo E. Chamorro, Patricia Pérez · The Journal of Organic Chemistry | 17 May 2008 | 1,073 |
| 23 | The acceptor number ? A quantitative empirical parameter for the electrophilic properties of solvents Ulrich Mayer, Viktor Gutmann, Wolfgang Gerger · Monatshefte für Chemie - Chemical Monthly | 1975 | 1,054 |
| 24 | The Methylation Effect in Medicinal Chemistry Eliezer J. Barreiro, Arthur Eugen Kümmerle, Carlos Alberto Manssour Fraga · Chemical Reviews | Jun 2011 | 1,023 |
| 25 | An Update on the Nitrogen Heterocycle Compositions and Properties of U.S. FDA-Approved Pharmaceuticals (2013–2023) Christopher M. Marshall, John G. Federice, Chloe N. Bell et al. · Journal of Medicinal Chemistry | 12 Jul 2024 | 1,016 |
| 26 | π-Nucleophilicity in Carbon−Carbon Bond-Forming Reactions Herbert Mayr, Bernhard Kempf, Armin R. Ofial · Accounts of Chemical Research | 30 Aug 2002 | 1,014 |
| 27 | Determination of sulfhydryl groups with 2,2′- or 4,4′-dithiodipyridine Davide R. Grassetti, John F. Murray · Archives of Biochemistry and Biophysics | 1967 | 994 |
| 28 | Oxidative Damage and Tyrosine Nitration from Peroxynitrite Joseph S. Beckman · Chemical Research in Toxicology | 1996 | 993 |
| 29 | Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution Jeremy R. Greenwood, David R. Calkins, Arron P. Sullivan et al. · Journal of Computer-Aided Molecular Design | 30 Mar 2010 | 993 |
| 30 | Polyspecific Organic Cation Transporters: Structure, Function, Physiological Roles, and Biopharmaceutical Implications Hermann Koepsell, Katrin Susanne Lips, Christopher Volk · Pharmaceutical Research | 30 Apr 2007 | 986 |
| 31 | Solvent effects on the reactivities of organometallic compounds Viktor Gutmann · Coordination Chemistry Reviews | Feb 1976 | 976 |
| 32 | Molecular modeling of the kinetic isotope effect for the [1,5]-sigmatropic rearrangement of cis-1,3-pentadiene Yi Ping Liu, Gillian C. Lynch, Thanh N. Truong et al. · Journal of the American Chemical Society | Mar 1993 | 967 |
| 33 | Extension of the Self-Consistent Spectrophotometric Basicity Scale in Acetonitrile to a Full Span of 28 p K a Units: Unification of Different Basicity Scales Ivari Kaljurand, Agnes Kütt, Lilli Sooväli et al. · The Journal of Organic Chemistry | 12 Jan 2005 | 953 |
| 34 | Highly potent and selective ligands for histamine H3-receptors J.M. Arrang, Monique Garbarg, J.-C. Lancelo et al. · Nature | May 1987 | 907 |
| 35 | Hydrolytic Stability of Hydrazones and Oximes Jeet Kalia, Ronald T. Raines · Angewandte Chemie International Edition | 19 Aug 2008 | 907 |
| 36 | Potent Competitive Interactions of Some Brominated Flame Retardants and Related Compounds with Human Transthyretin in Vitro Ilonka A.T.M. Meerts · Toxicological Sciences | Jul 2000 | 905 |
| 37 | Structure-activity relationship of mutagenic aromatic and heteroaromatic nitro compounds. Correlation with molecular orbital energies and hydrophobicity Asim Kumar Debnath, Rosa L. Lopez de Compadre, Gargi Debnath et al. · Journal of Medicinal Chemistry | Feb 1991 | 893 |
| 38 | Empirical parameters for donor and acceptor properties of solvents Viktor Gutmann · Electrochimica Acta | Sep 1976 | 855 |
| 39 | Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions Luis Ramon Domingo, Patricia Pérez, Jose Antonio De Saja Saez · RSC Advances | 14 Nov 2012 | 853 |
| 40 | “STRONG” HYDROGEN BONDS IN CHEMISTRY AND BIOLOGY Charles L. Perrin, Jennifer B. Nielson · Annual Review of Physical Chemistry | Oct 1997 | 837 |
| 41 | Hexafluoroisopropanol as a highly versatile solvent Ignacio Colomer, Anna E. R. Chamberlain, Maxwell B. Haughey et al. · Nature Reviews Chemistry | 8 Nov 2017 | 830 |
| 42 | Philicity: A Unified Treatment of Chemical Reactivity and Selectivity Pratim Kumar Chattaraj, Buddhadev Maiti, Utpal Sarkar · The Journal of Physical Chemistry A | 30 May 2003 | 827 |
| 43 | Mammalian Epoxide Hydrases: Inducible Enzymes Catalysing the Inactivation of Carcinogenic and Cytotoxic Metabolites Derived from Aromatic and Olefinic Compounds Franz Oesch · Xenobiotica | 1973 | 824 |
| 44 | Wavefunction and reactivity study of benzo[a]pyrene diol epoxide and its enantiomeric forms Tian Lu, Sergio Manzetti · Structural Chemistry | 23 Apr 2014 | 823 |
| 45 | Aromaticity as a Cornerstone of Heterocyclic Chemistry Alexandrù T. Balaban, Daniela Carmen Oniciu, ALAN ROY KATRITZKY · Chemical Reviews | 17 Apr 2004 | 812 |
| 46 | Exchange reactions and electron transfer reactions including isotopic exchange. Theory of oxidation-reduction reactions involving electron transfer. Part 4.—A statistical-mechanical basis for treating contributions from solvent, ligands, and inert salt R. A. Marcus · Discussions of the Faraday Society | 1960 | 808 |
| 47 | Update 1 of: Electrophilicity Index Pratim Kumar Chattaraj, Debesh Ranjan Roy · Chemical Reviews | Sep 2007 | 769 |
| 48 | RECEPTORS MEDIATING SOME ACTIONS OF HISTAMINE A. S. F. Ash, H. O. Schild · British Journal of Pharmacology and Chemotherapy | Aug 1966 | 766 |
| 49 | Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory Benjamin J. Lynch, Yan Zhao, Donald G. Truhlar · The Journal of Physical Chemistry A | 7 Feb 2003 | 766 |
| 50 | Predicting Hydrogen-Bond Strengths from Acid−Base Molecular Properties. The pKa Slide Rule: Toward the Solution of a Long-Lasting Problem P. Gilli, Loretta Pretto, Valerio Bertolasi et al. · Accounts of Chemical Research | 16 Oct 2008 | 746 |
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.