GRAPH THEORY KOLMAN & BUSSY PDF

WHXB 1 www. China Abstract: Atomic charge is one of the simplest and the most intuitive description of charge distribution in chemical systems. It has great significance in theory and in practical applications. In this article we introduce the basic principles and special characteristics of twelve important computational methods for the determination of atomic charges and compare their pros and cons from various aspects by considering a large number of instances. Finally some general suggestions on how to choose a proper method for practical applications are given. Corresponding author.

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WHXB 1 www. China Abstract: Atomic charge is one of the simplest and the most intuitive description of charge distribution in chemical systems. It has great significance in theory and in practical applications. In this article we introduce the basic principles and special characteristics of twelve important computational methods for the determination of atomic charges and compare their pros and cons from various aspects by considering a large number of instances.

Finally some general suggestions on how to choose a proper method for practical applications are given. Corresponding author. Email: chenfeiwu ustb. AIM 1.

MMFF94 0. Li, J. A , , Cramer, C. Essentials of Computational Chemistry, 2nd ed. Jensen, F. Introduction to Computational Chemistry, 2nd ed. Electronic Wavefunction Analysis. Mulliken, R. Bachrach, S. Martin, F. Lu, H. Hirshfeld, F. Lu, T. Reed, A. Besler, B. Bader, R. Halgren, T. Jakalian, A. Gasteiger, J. Tetrahedron , 36, Rappe, A. Cusachs, L. Stout, E. Doggett, G. A , References 1 Qian, B. Acta Phys. Northeast Normal Univ. Natural Science Edition , B , , Pipek, J. Elstner, M. B , 58, Bickelhaupt, F.

Organometallics , 15, Modern Quantum Chemistry, 1st rev ed. Hariharan, P. Hehre, W. Frisch, M. Gaussian 03, Revison E. Multiwfn, Version 2.

Keith, T. AOIM, Version 1. Natural Bond Orbital Methods. NBO, Version 5. Sanchez-Portal, D. Solid State Commun. Matter , 8, Bader, F. Nalewajski, R. Davidson, E. Chirlian, L. Breneman, C. Sigfridsson, E. Bayly, C. Dewar, M. Storer, J. Olson, R.

Theory Comput. Kelly, C. Mayer, I. Sanderson, R. Science , , Mortier, W. Cioslowski, J. AmberTools, Version 1. Marsili, M. Acta , 53, Binkley, J. Krishnan, R. Dunning, J. Kendall, R. Becke, A. A , 38, Perdew, J. B , 33, Patel, S. Stewart, J. Quantum Chem. Sanville, E. Maseras, F.

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GRAPH THEORY KOLMAN & BUSSY PDF

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