Theoretical and computational chemistry

Frisch M J, G W Trucks and J R Cheeseman 1996. Systematic Model Chemistries Based on Density Functional Theory Comparison with Traditional Models and with Experiment. Theoretical and Computational Chemistry (Recent Developments and Applications of Modem Density Functional Theory) 4 679-707. 

This part describes the essentials of HyperChem s theoretical and computational chemistry or how HyperChem performs chemical calculations that you request from the Setup and Compute menus. While it has pedagogical value, it is not a textbook of computational chemistry the discussions are restricted to topics of immediate relevance to HyperChem only. Nevertheless, you can learn much about computational chemistry by reading this manual while using HyperChem. 

Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, School of Chemistry and Chemical Engineering Nanjing University, Nanjing 210093, People s Republic of China e-mail majing nju.edu.cn... 

Maksic, Z. B. Eckert-Maksic, M. Mo, O. Yanez, M. Pauling s Legacy Modern Modelling of the Chemical Bond, Theoretical and Computational Chemistry Elsevier Amsterdam, 1999 Vol. 6, p. 47. 

Levy, M. In Recent Developments and Applications of Modern Density Functional Theory, Theoretical and Computational Chemistry, Vol. 4, Seminario, J.M. (Ed.), p. 17. 

Murray, J. S., and K. D. Sen, Eds. 1996. Molecular Electrostatic Potentials Concepts and Applications. Vol. 3, Theoretical and Computational Chemistry. Elsevier, Amsterdam. 

Seminario, J. M., and P. Politzer, Eds. 1995. Modem Density Functional Theory A Tool for Chemistry. Vol. 2, Theoretical and Computational Chemistry. Elsevier, Amsterdam. 

Malkin, V. G., O. L. Malkina, L. A. Eriksson, and D. S. Salahub. 1995. The Calculation of NMR and ESR Spectroscopy Parameters Using Density Functional Theory in Theoretical and Computational Chemistry, vol. 1, Density Functional Calculations, P. Polotzer and J. M. Seminario, eds., Amsterdam, Elsevier. 

Eriksson, L. A. (ed.), Theoretical and Computational Chemistry, Vol. 9, Theoretical Biochemistry - Processes and Properties of... 

Ludena EV, Kryachko ES, Koga T, Ldpez-Boada R, Hinze J, Maldonado J, Valderrama E (1995) In Seminario JM, Politzer P (eds) Theoretical and computational chemistry density functional calculations. Elsevier, Amsterdam, p 75... 

Schwerdtfeger, P. (ed.). Relativistic Electronic Structure Theory. Part 2. Applications, vol. 14 of Theoretical and Computational Chemistry (Elsevier, Amsterdam, 2004). XV + 787 pp. 

S. W. (1994) Estimation of chemical reactivity parameters and physical properties of organic molecules using SPARC, in Quantitative Treatments of Solute J Solvent Interactions, Theoretical and Computational Chemistry (eds P. Politzer and J.S. Murray), Elsevier, Amsterdam, pp. 291-353. 

Compared with earlier approaches, both prospecting and exploiting of the fields is greatly aided and accelerated by advanced analytical technology and, in particular, by synergism with theoretical and computational chemistry. Overall, asymmetric organocatalysis has matured in recent few years into a very powerful, practical, and broadly applicable third methodological approach in catalytic asymmetric... 

Theory, Theoretical and Computational Chemistry, Elsevier, Amsterdam, 1997. 

Long before Canada developed a reputation in theoretical and computational chemistry, the one Canadian scientist who needed no introduction was Gerhard Herzberg. His book on atomic structure1 was known to many generations of chemistry students, and his book on diatomic molecules2 and the later one on polyatomic molecules3 became standard references for theoretical chemists worldwide. 

The individual was actively involved in theoretical and computational chemistry at the time of his or her appointment ... 

As noted elsewhere in this chapter, 1965 was a very significant year for the development of theoretical and computational chemistry in Canada. After completing his Ph.D. under the supervision of J. O. Hirschfelder at the University of Wisconsin, Bill Meath immediately took up an appointment at the University of Western Ontario, where he developed a strong research program in three, often interconnected, areas. 

Although the research of Gerhard Herzberg and his colleagues at the National Research Council of Canada needs no introduction to computational and theoretical chemists, the emergence of theoretical and computational chemistry at the NRC is a relatively recent development. 

Many reviews touching on aspects of computational inorganic chemistry have appeared in fact, too many to list here. Several special thematic issues can be highlighted Chem. Rev. 2000,100 (2), 351-818 on computational transition metal chemistry Coord. Chem. Rev. 2003, 238/239, 1-417 on theoretical and computational chemistry Struct. Bond. 2004, 112/113, on principles and applications of density functional theory in inorganic chemistry J. Comput. Chem. 2006, 27 (12), 1221-1475 on theoretical bioinorganic chemistry, and no doubt many others. 

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