Essentials of Computational Chemistry

REFERENCES 301
Ban, F., Rankin, K. N., Gauld, J. W., and Boyd, R. J. 2002. ‘Recent Applications of Density Functional
Theory Calculations to Biomolecules’, Theor. Chem. Acc., 108, 1.
Cramer, C. J. 1998. ‘Bergman, Aza-Bergman, and Protonated Aza-Bergman Cyclizations and Intermediate
2,5-Arynes: Chemistry and Challenges to Computation’ J. Am. Chem. Soc., 120, 6261.
Frauenheim, T., Seifert, G., Elstner, M., Hajnal, Z., Jungnickel, G., Porezag, D., Suhai, S., and Scholz,
R. 2000. ‘A Self-consistent Charge Density-functional Based Tight-binding Method for Predictive
Materials Simulations in Physics, Chemistry and Biology’, Phys. Stat. Sol. B, 217, 41.
Geerlings, P., de Proft, F. and Langenaeker, W. 2003. ‘Conceptual Density Functional Theory’, Chem.
Rev., 103, 1793.
Ghosh, A. and Taylor, P. R. 2003. ‘High-level ab initio Calculations on the Energetics of Low-lying
Spin States of Biologically Relevant Transition Metal Complexes: A First Progress Report’, Curr.
Opin. Chem. Biol., 7, 113.
Jensen, F. 1999. Introduction to Computational Chemistry, Wiley: Chichester.
Koch, W. and Holthausen, M. C. 2001. A Chemist’s Guide to Density Functional Theory, 2nd Edn.,
Wiley, Chichester.
Laird, B. B., Ross, R. B., and Ziegler, T., Eds., 1996. Chemical Applications of Density-functional
Theory, ACS Symposium Series, Volume 629, American Chemical Society: Washington, DC.
Levine, I. N. 2000. Quantum Chemistry, 5th Edn., Prentice Hall: New York.
Perdew, J. P., Kurth, S., Zupan, A., and Blaha, P. 1999. ‘Accurate Density Functional with Correct
Formal Properties: A Step Beyond the Generalized Gradient Approximation’, Phys. Rev. Lett., 82,
2544.
Raghavachari, K. 2000. ‘Perspective on “Density Functional Thermochemistry. III. The Role of Exact
Exchange”’ Theor. Chem. Acc., 103, 361.
St-Amant, A. 1996. ‘Density Functional Methods in Biomolecular Modeling’ in Reviews in Computational
Chemistry, Vol. 1, Lipkowitz, K. B. and Boyd, D. B., Eds., VCH: New York, 217.
Stowasser, R. and Hoffmann, R. 1999. ‘What Do the Kohn-Sham Orbitals and Eigenvalues Mean?’ J.
Am. Chem. Soc., 121, 3414.
Worthington, S. E. and Cramer, C. J. 1997. ‘Density Functional Calculations of the Influence of Substitution
on Singlet-triplet Gaps in Carbenes and Vinylidenes’ J. Phys. Org. Chem., 10, 755.
Ziegler, T. 1991. ‘Approximate Density Functional Theory as a Practical Tool in Molecular Energetics
and Dynamics’ Chem. Rev., 91, 651.
References
Adamo, C. and Barone, V. 1998. J. Chem. Phys., 108, 664.
Adamo, C. and Barone, V. 2002. J. Chem. Phys., 116, 5933.
Adamo, C., Barone, V., Bencini, A., Totti, F., and Ciofini, I. 1999. Inorg. Chem., 38, 1996.
Baker, J., Muir, M., and Andzelm, J. 1995. J. Chem. Phys., 102, 2063.
Baker, J., Scheiner, A., and Andzelm, J. 1993. Chem. Phys. Lett., 216, 380.
Bally, T. and Sastry, G. N. 1997. J. Phys. Chem. A, 101, 7923.
Bauschlicher, C. W., Jr, and Gutsev, G. L. 2002. Theor. Chem. Acc., 108, 27.
Boese, A. D., Martin, J. M. L., and Handy, N. C. 2003. J. Chem. Phys., 119, 3005.
Bloch, F. 1929. Z. Physik, 57, 545.
Burke, K., Enzerhof, M., and Perdew, J. P. 1997. Chem. Phys. Lett., 265, 115.
Burke, K., Perdew, J. P., and Wang, Y. 1998. In: Electronic Density Functional Theory. Recent
Progress and New Directions, Dobson, J. F., Vignale, G., and Das, M. P., Eds., Plenum Press: New
York, 81.
Ceperley, D. M. and Alder, B. J. 1980. Phys. Rev. Lett., 45, 566.
Choi, C. H., Kertesz, M., and Karpfen, A. 1997. J. Chem. Phys., 107, 6712.