New PDF release: Annual Reports in Computational Chemistry, Vol. 1

By David C. Spellmeyer (Ed.)

ISBN-10: 0444518576

ISBN-13: 9780444518576

Annual stories in Computational Chemistry is a brand new periodical delivering well timed and important experiences of vital 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 business settings. every one quantity is equipped into (thematic) sections with contributions written through specialists. concentrating on the latest literature and advances within the box, each one article covers a particular subject of significance to computational chemists. Annual stories in Computational Chemistry is a 'must' for researchers and scholars wishing to stick updated on present advancements in computational chemistry.

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1989, 23, 345 –354. [25] J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari and L. A. Curtiss, Gaussian-1 theory: a general procedure for prediction of molecular energies, J. Chem. , 1989, 90, 5622–5629; L. A. Curtiss, C. Jones, G. W. Trucks, K. Raghavachari and J. A. Pople, Gaussian-1 theory of molecular energies for second-row compounds, J. Chem. , 1990, 93, 2537–2545. [26] J. M. L. Martin, Coupling between the convergence behavior of basis set and electron correlation – a quantitative study, Theor.

Martin, Coupling between the convergence behavior of basis set and electron correlation – a quantitative study, Theor. Chem. , 1997, 97, 227 –231. [27] L. A. Curtiss, K. Raghavachari, G. W. Trucks and J. A. Pople, Gaussian-2 theory for molecular energies of first- and second-row compounds, J. Chem. , 1991, 94, 7221–7230. [28] L. A. Curtiss, M. P. -P. Blaudeau, N. E. Davies, R. C. Binning, Jr. and L. Radom, Extension of Gaussian-2 theory to molecules containing third-row atoms Ga –Kr, J. Chem. , 1995, 103, 6104–6113.

J. DeLeeuw, P. R. Taylor, C. W. Bauschlicher, Jr. and P. E. M. Siegbahn, The dissociation energy of N2, Int. J. Quantum Chem. , 1989, 23, 345 –354. [25] J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari and L. A. Curtiss, Gaussian-1 theory: a general procedure for prediction of molecular energies, J. Chem. , 1989, 90, 5622–5629; L. A. Curtiss, C. Jones, G. W. Trucks, K. Raghavachari and J. A. Pople, Gaussian-1 theory of molecular energies for second-row compounds, J. Chem. , 1990, 93, 2537–2545.

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


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