Computational Chemistry Journals

For many years the focus of a large number of theoretical chemists was on the development of better computational methods and approximations. There was a small, but growing number of chemists who were interested in applying these methods to practical questions of concern to experimentalists. Computational chemistry has now achieved de facto recognition as a discipline through formation of the Division of Computers in Chemistry of the American Chemical Society and through the publications of Journal of Computational Chemistry, Journal of Molecular Structure, Computers and Chemistry, and Journal of Molecular Graphics. 

Journal of Chemical Physics Journal of Computational Chemistry Journal of Molecular Structure/Theochem Journal of Physical Chemistry Reviews in Computational Chemistry Theoretica Chimica Acta... 

It is also interesting to note and perhaps not surprising that the journal of the American Chemistry Society has the most papers (8) in Table 2. This journal is followed by Journal of Chemical Physics (6) and Journal of Physical Chemistry (3). The two journals specifically devoted to computational chemistry. Journal of Computational Chemistry and THEOCHEM, have only one paper each in this list. 

The computational chemistry journals listed in Table 3 complement existing chemistry journals with broader missions, such as the Journal of the American Chemical Society, Journal of Medicinal Chemistry, and Journal of Physical Chemistry, which themselves are replete w ith computational chemistry articles. 

Perhaps most noteworthy would be methodical ascents (or descents) in publication rates, but no major trends are discernible from Figure 3 (nor from the tables from which it was derived). One might expect the lifting of an oppressive political system in Russia or the political and economic changes in Germany to show up in our data, but no such trends are evident. Compared to other nations, Russia, as we define it here, has had the resources and scientific interest to maintain their level of contribution to the two computational chemistry journals between 2 and 4%, while Germany has stayed in the range 5-9%. 

In Volume 4 (1993), the preface dealt with the question of whether the number of extant journals in the field sufficed or were new ones needed Since 1993, we have seen the birth of two electronic online journals, the Journal of Molecular Modeling and, as of 1996, the Electronic Journal of Theoretical Chemistry, Structure Interactions. Also, many of the older computational chemistry journals have been trying to reinvent themselves. In fact, they seem to be converging such that their scopes overlap more and more with one another. We comment further on this later. 

Figure 4.50 from Molecular Parameters for Organosilicon Compounds Calculated from Ab Initio Computations, Grigoras S and T H Lame, Journal of Computational Chemistry 9 25-39, 1988. Reprinted by permission of John Wiley Sons, Inc. 

Journal of the American Chemical Society 112 114-118. iiai ii rach S M 1994. Population Analysis and Electron Densities from Quantum Mechanics. In Lipkowitz K B and D B Boyd (Editors). Reviews in Computational Chemistry Volume 5. New York, VCl 1 Publishers, pp 171-227. 

Stewart J J P 1989a. Optimisation of Parameters for Semi-empirical Methods 1. Method. Journal of Computational Chemistry 10 209-220. 

Cox S R and D E Williams 1981. Representation of the Molecular Electrostatic Potential by a New Atomic Charge Model. Journal of Computational Chemistry 2 304-323. 

Dinur U and A T Hagler 1995. Geometry-Dependent Atomic Charges Methodology and Application to Alkcmes, Aldehydes, Ketones and Amides. Journal of Computational Chemistry 16 154-170. 

Ferenczy G G, C A Reynolds and W G Richards 1990. Semi-Empirical AMI Electrostatic Potentials and AMI Electrostatic Potential Derived Charges - A Comparison with Ah Initio Values. Journal of Computational Chemistry 11 159-169. 

Ferguson D M 1995. Parameterisation and Evaluation of a Flexible Water Model. Journal of Computational Chemistry 16 501-511. 

Halgren T A 1996a. Merck Molecular Force Field I. Basis, Form, Scope, Parameterisation and Performance of MMFF94. Journal of Computational Chemistry 17 490-519. 

Halgren T A 1996b. Merck Molecular Force Field II MMEF94 van der Waals and Electrostatic Parameters for Intermolecular Interactions. Journal of Computational Chemistry 17 520-552. 

Price S L, R J Harrison and M F Guest 1989. An Ab Initio Distributed Multipole Study of the Electrostatic Potential Around an Undecapeptide Cyclosporin Derivative and a Comparison with Point Charge Electrostatic Models. Journal of Computational Chemistry 10 552-567. 

Singh U C and P A Kollman 1984. An Approach to Computing Electrostatic Charges for Molecules, Journal of Computational Chemistry 5 129-145. 

Baker J 1986. An Algorithm for the Location of Transition States. Journal of Computational Chemistry 7 385-395. 

C, P Y Ayala, H B Schlegel and M J Erisch 1996. Using Redundant Internal Coordinates to Optimise Equilibrium Geometries and Transition States, journal of Computational Chemistry 17 49-56. 

Dauber-Osguthorpe P and D J Osguthorpe 1993. Partitioning the Motion in Molecular Dynamii Simulations into Characteristic Modes of Motion. Journal of Computational Chemistry 14 1259-127... 

Leach A R and T E Klein 1995. A Molecular Dynamics Study of the Inhibitors of Dihydrofola Reductase by a Phenyl Triazine. Journal of Computational Chemistry 16 1378-1393. 

Guarnieri F and W C Still 1994. A Rapidly Convergent Simulation Method Mixed Monte Carlt Stochastic Dynamics. Journal of Computational Chemistry 15 1302-1310. 

Gibson K D and H A Scheraga 1987. Revised Algorithms for the Build-up Procedure for Predicting lAotein Conformations by Energy Minimization, journal of Computational Chemistry 8 826-834. 

Judson R S, W P Jaeger, A M Treasurywala and M L Peterson 1993. Conformational Searching Methods for Small Molecules. 2. Genetic Algorithm Approach. Journal of Computational Chemistry 14 1407-1414. 

Karfunkel H R and R J Gdanitz 1992. Ah initio Prediction of Possible Crystal Structures for General Organic Molecules. Journal of Computational Chemistry 13 1171-1183. 

Karfunkel H R, B Rohde, F J J Leusen, R J Gdanitz, emd G Rihs 1993. Continuous Similarity Measure Between Nonoverlapping X-ray Powder Diagrams of Different Crystal Modifications. Journal oj Computational Chemistry 14 1125-1135. 

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