Essentials Of Computational Chemistry

Author: Christopher J. Cramer
Publisher: John Wiley & Sons
ISBN: 1118712277
Size: 17.17 MB
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Reviews of the First Edition "This is an excellent text for graduates or advanced undergraduates in any field of chemistry……the text provides an excellent introduction to the field for students and researchers in any area of chemistry" ...

Computational Chemistry

Author: Errol G. Lewars
Publisher: Springer
ISBN: 3319309161
Size: 25.80 MB
Format: PDF
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C Handbook of Computational Quantum Chemistry, D. B. Cook, Dover Reprint,
Dover Publications, Mineola, New York, 2005 (original 1998). Concentrates on
the math behind quantum chemistry theory and algorithms, yet not dryly written.
Perhaps mainly for those who wish to write or modify programs. Best read after
acquiring the basics from a more general, introductory book. Essentials of
Computational Chemistry. Theories and Models, second Edition, C. J. Cramer,
Wiley, New ...

Computational Organic Chemistry

Author: Steven M. Bachrach
Publisher: John Wiley & Sons
ISBN: 9780470148129
Size: 62.79 MB
Format: PDF
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With a focus on methodologies, this unique resource: * Discusses simple molecular properties, pericyclic reactions, carbenes and radicals, anion chemistry, solvent effects, and more * Features sidebars that offer a personal look at some of ...

Annual Reports In Computational Chemistry

Author: Ralph A. Wheeler
Publisher: Elsevier
ISBN: 0444535535
Size: 45.43 MB
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J. Chem. Phys. 1998, 109(12), 4852—63. Zhan, C.G., Dixon, D.A. Absolute
hydration free energy of the proton from first-principles electronic structure
calculations. J. Phys. Chem. A 2001, 105(51), 11534—40. Cramer, C.J.
Essentials of Computational Chemistry: Theories and Models, 2nd edn., John
Wiley & Sons Ltd, Chichester, England, 2004, p. 579. Palascak, M.W., Shields,
G.C. Accurate experimental values for the free energies of hydration of Hþ, OHÀ,
and H3Oþ. J. Phys. Chem.

Pharmaceutical Stress Testing

Author: Steven W. Baertschi
Publisher: CRC Press
ISBN: 1439801800
Size: 41.46 MB
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Appendix: Books published on the topics of computational chemistry. In:
Lipkowitz KB, Boyd DB, eds. Reviews in Computational Chemistry. Vol. 17. New
York: Wiley-VCH, 2001: 255–357. Hehre WJ, Radom L. Schleyer PvR, Pople JA.
Ab Initio Molecular Orbital Theory. New York: Wiley-Interscience, 1986. Pople JA,
Beveridge DL. Approximate Molecular Orbital Theory. New York: McGraw-Hill,
1970. Cramer, CJ. Essentials of Computational Chemistry: Theories and Models.
Chichester ...

Reviews In Computational Chemistry

Author: Abby L. Parrill
Publisher: John Wiley & Sons
ISBN: 1119355435
Size: 17.56 MB
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We also highlighted computational aspects relevant to applications, such as
modeling spectroscopy and nonadiabatic processes in open-shell species. Of
course, a single chapter does not provide complete coverage of the topic. Thus,
we would like to conclude by suggesting additional reading. For a general
introduction to practical quantum chemistry, we suggest the textbook Essentials
of Computational Chemistry: Theories and Models.7 For readers seeking more-
advanced ...

Computational Chemistry Methodology In Structural Biology And Materials Sciences

Author: Tanmoy Chakraborty
Publisher: CRC Press
ISBN: 1351800361
Size: 26.11 MB
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Exploring Chemistry with Electronic Structure Methods. Pittsburgh, PA: Gaussian
Inc. Cramer, C. J. (2004). Essentials of Computational Chemistry: Theories and
Models (2nd ed.). Chichester, West Sussex, England; Hoboken, NJ: Wiley. Leach
, A. R. (2001). Molecular Modeling: Principles and Applications (2nd ed.). Harlow,
England; New York: Prentice Hall. Szabo, A. (1996). Modern Quantum Chemistry:
Introduction to Advanced Electronic Structure Theory. Mineola, NY: Dover ...

Annual Reports In Computational Chemistry

Author:
Publisher: Elsevier
ISBN: 0444637419
Size: 10.57 MB
Format: PDF, Mobi
View: 3533
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(114) have worked out a generalization of the Marcus theory of electron transfer
to include isotope fractionation driven by redox reactions. Such processes as the
mass ... Feller, D.; Peterson, K. A.; Dixon, D. A. The Impact of Larger Basis Sets
and Explicitly Correlated Coupled Cluster Theory on the Feller-Peterson-Dixon
Composite Method. In Annual Reports in ... Essentials of Computational
Chemistry: Theories and Models, 2nd ed.; Wiley: New York, 2004. 6. Szabo, A.;
Ostlund, N. S. ...

Functional Materials

Author: Mario Leclerc
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3110307820
Size: 76.79 MB
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Computational chemistry: a practical guide for applying techniques to real world
problems. Wiley, New York, 2001. – Jensen F. Introduction to computational
chemistry. 2nd ed. John Wiley & Sons, Chichester, UK, Hoboken, USA, 2007. –
Leach AR. Molecular modelling: principles and applications. 2nd ed. Prentice
Hall, Harlow, England, New York, 2001. – Cramer CJ. Essentials of
computational chemistry: theories and models. 2nd ed. John Wiley & Sons,
Chichester, UK, Hoboken, ...

Trends And Perspectives In Modern Computational Science

Author: George Maroulis
Publisher: CRC Press
ISBN: 904741862X
Size: 19.90 MB
Format: PDF
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C.J. Cramer and D.G. Truhlar, Thermodynamics of solvation and the treatment of
equilibrium and nonequilibrium solvation effects by models based on collective
solvent coordinates, Free Energy Calculations in Rational Drug Design, M.R.
Reddy and M.D. Erion (Eds.), Kluwer Academic/Plenum, New York, 2001, pp. 63-
95. C.J. Cramer, Essentials of Computational Chemistry: Theories and Models,
John Wiley & Sons, Chichester, 2004. J. Tomasi, Thirty years of continuum
solvation ...