Reviews in Computational Chemistry Volume 18
Reviews in Computational Chemistry Volume 18
Reviews in Computational Chemistry Volume 18
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146 Polarizability <strong>in</strong> Computer Simulations<br />
236. E. J. Dodson, G. J. Davis, V. S. Lamz<strong>in</strong>, G. N. Murshudov, and K. S. Wilson, Structure, 6,<br />
685–690 (1998). Validation Tools: Can They Indicate the Information Content of Macromolecular<br />
Crystal Structures?<br />
237. P. Hobza and J. S˘poner, Chem. Rev., 99, 3247–3276 (1999). Structure, Energics, and<br />
Dynamics of the Nucleic Acid Base Pairs: Nonempirical Ab Initio Calculations.<br />
238. J. N. Wilson and R. M. Curtis, J. Phys. Chem., 74, <strong>18</strong>7–196 (1970). Dipole Polarizabilities of<br />
Ions <strong>in</strong> Alkali Halide Crystals.<br />
239. G. D. Mahan, Solid State Ionics, 1, 29–45 (1980). Polarizability of Ions <strong>in</strong> Crystals.<br />
240. P. W. Fowler and P. A. Madden, Phys. Rev. B: Condens. Matter, 29, 1035–1042 (1984).<br />
In-crystal Polarizabilities of Alkali and Halide Ions.<br />
241. J. K. Badenhoop and F. We<strong>in</strong>hold, J. Chem. Phys., 107, 5422–5432 (1997). Natural Steric<br />
Analysis: Ab Initio van der Waals Radii of Atoms and Ions.<br />
242. A. Warshel and R. M. Weiss, J. Am. Chem. Soc., 102, 62<strong>18</strong>–6226 (1980). An Emprical<br />
Valence Bond Approach for Compar<strong>in</strong>g Reactions <strong>in</strong> Solutions and <strong>in</strong> Enzymes.<br />
243. M. J. L. Sangster, Solid State Commun., 15, 471–474 (1974). Properties of Diatomic<br />
Molecules from Dynamical Models for Alkali Halide Crystals.<br />
244. L. Greengard, and V. Rokhl<strong>in</strong>, J. Comput. Phys., 73, 325–348 (1987). A Fast Algorithm for<br />
Particle Simulations.<br />
245. H.-Q. D<strong>in</strong>g, N. Karasawa, and W. A. Goddard III, J. Chem. Phys., 97, 4309–4315 (1992).<br />
Atom Level Simulations of a Million Particles: The Cell Multipole Method for Coulomb and<br />
London Nonbond Interactions.<br />
246. R. W. Hockney and J. W. Eastwood, Computer Simulation Us<strong>in</strong>g Particles, Institute of<br />
Physics Publish<strong>in</strong>g, Bristol, UK, 1988.<br />
247. T. Darden, D. York, and L. Pedersen, J. Chem. Phys., 93, 10089–10092 (1993). Particle Mesh<br />
Ewald: An N log(N) Method for Ewald Sums <strong>in</strong> Large Systems.<br />
248. P. Ewald, Ann. Phys., 64, 253–287 (1921). Die Berechnung optischer und elektrostatischer<br />
Gitterpotentiale.<br />
249. D. M. Heyes, J. Chem. Phys., 74, 1924–1929 (1981). Electrostatic Potentials and Fields <strong>in</strong><br />
Inf<strong>in</strong>ite Po<strong>in</strong>t Charge Lattices.<br />
250. M. Tuckerman, B. J. Berne, and G. J. Martyna, J. Chem. Phys., 97, 1990–2001 (1992).<br />
Reversible Multiple Time Scale Molecular Dynamics.<br />
251. S. J. Stuart, R. Zhou, and B. J. Berne, J. Chem. Phys., 105, 1426–1436 (1996). Molecular<br />
Dynamics with Multiple Timescales: The Selection of Efficient Reference System Propagators.<br />
252. P. Kaatz, E. A. Donley, and D. P. Shelton, J. Chem. Phys., <strong>18</strong>0, 849–856 (1998). A<br />
Comparison of Molecular Hyperpolarizabilities from Gas and Liquid Phase Measurements.<br />
253. G. Maroulis, J. Chem. Phys., 94, 1<strong>18</strong>2–1190 (1991). Hyperpolarizability of H2O. 254. The l<strong>in</strong>ear <strong>in</strong>crease <strong>in</strong> polarization with molecule size assumes that the characteristic<br />
polarizability a is small compared to the characteristic volume per polarizable unit:<br />
a r3 . See Eqs. [15] and [16]. In cases where this approximation does not hold, the<br />
polarizability will <strong>in</strong>crease faster than l<strong>in</strong>early with system size, lead<strong>in</strong>g to a polarization<br />
catastrophe.<br />
255. B. L. Bush, C. I. Bayly, and T. A. Halgren, J. Comput. Chem., 20, 1495–1516 (1999).<br />
Consensus Bond-Charge Increments Fitted to Electrostatic Potential or Field of Many<br />
Compounds: Application to MMFF94 Tra<strong>in</strong><strong>in</strong>g Set.