Annual Reports in Computational Chemistry, Vol. 1 by David C. Spellmeyer (Ed.)

By David C. Spellmeyer (Ed.)

Annual reviews in Computational Chemistry is a brand new periodical delivering well timed and important reports of significant themes in computational chemistry as utilized to all chemical disciplines. themes lined contain quantum chemistry, molecular mechanics, strength fields, chemical schooling, and purposes in educational and commercial settings. each one quantity is prepared into (thematic) sections with contributions written by way of specialists. concentrating on the latest literature and advances within the box, each one article covers a particular subject of value to computational chemists. Annual stories in Computational Chemistry is a 'must' for researchers and scholars wishing to stick up to date on present advancements in computational chemistry.

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Chem. , 2000, 113, 36– 43. Time-Dependent Density Functional Theory in Quantum Chemistry 29 [15] H. Weiss, R. Ahlrichs and M. Ha¨ser, A direct algorithm for self-consistent-field linear response theory and application to C60: excitation energies, oscillator strengths, and frequency-dependent polarizabilities, J. Chem. , 1993, 99, 1262–1270. [16] F. Furche, Dissertation, Universita¨t Karlsruhe, 2002. [17] S. Hirata and M. Head-Gordon, Time-dependent density functional theory within the Tamm –Dancoff approximation, Chem.

Chem. , 2003, 119, 3005–3014. [12] A. D. Boese and N. C. Handy, New exchange-correlation density functionals: the role of the kinetic-energy density, J. Chem. , 2002, 116, 9559–9569. [13] J. M. Tao, J. P. Perdew, V. N. Staroverov and G. E. Scuseria, Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids, Phys. Rev. , 2003, 91, 146401. [14] F. Jensen, Polarization consistent basis sets: principles, J. Chem. , 2001, 115, 9113–9125; F.

20] F. Furche, On the density matrix based approach to time-dependent density functional theory, J. Chem. , 2001, 114, 5982–5992. [21] F. Furche, R. Ahlrichs, C. Wachsmann, E. Weber, A. Sobanski, F. Vo¨gtle and S. Grimme, Circular dichroism of helicenes investigated by time-dependent density functional theory, J. Am. Chem. , 2000, 122, 1717–1724. [22] J. Autschbach, F. E. Jorge and T. Ziegler, Density functional calculations on electronic circular dichroism spectra of chiral transition metal complexes, Inorg.

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