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Reviews in Computational Chemistry Volume 18

Reviews in Computational Chemistry Volume 18

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140 Polarizability <strong>in</strong> Computer Simulations<br />

115. M. Baud<strong>in</strong> and K. Hermansson, Surf. Sci., 474, 107–113 (2001). Metal Oxide Surface<br />

Dynamics from Molecular Dynamics Simulations: The a-Al2O3(0001) Surface.<br />

116. G. Jacucci, I. R. McDonald, and A. Rahman, Phys. Rev. A, 13, 1581–1592 (1976). Effects of<br />

Polarization on Equilibrium and Dynamic Properties of Ionic Systems.<br />

117. M. Dixon and M. J. L. Sangster, J. Phys. C: Solid State Phys., 8, 909–925 (1976). Effects of<br />

Polarization on Some Static and Dynamic Properties of Molten NaI.<br />

1<strong>18</strong>. M. Dixon, Philos. Mag. B, 47, 509–530 (1983). Molecular Dynamics Studies of Molten NaI.<br />

I. Quasi-Elastic Neutron Scatter<strong>in</strong>g.<br />

119. M. Dixon, Philos. Mag. B, 47, 531–554 (1983). Molecular Dynamics Studies of Molten NaI.<br />

II. Mass-, Charge- and Number-Density Fluctuations.<br />

120. M. Dixon, Philos. Mag. B, 48, 13–29 (1983). Molecular Dynamics Studies of Molten NaI.<br />

III. Longitud<strong>in</strong>al and Transverse Currents.<br />

121. J. D. Carbeck, D. J. Lacks, and G. C. Rutledge, J. Chem. Phys., 103, 10347–10355 (1995). A<br />

Model of Crystal Polarization <strong>in</strong> b-Poly(V<strong>in</strong>ylidene Fluoride).<br />

122. R. S. Mulliken, J. Chem. Phys., 2, 782–793 (1934). A New Electronegativity Scale: Together<br />

with Data on Valence States and an Ionization Potential and Electron Aff<strong>in</strong>ities.<br />

123. R. G. Parr and R. G. Pearson, J. Am. Chem. Soc., 105, 7512–7516 (1983). Absolute Hardness:<br />

Companion Parameter to Absolute Electronegativity.<br />

124. R. G. Pearson, Inorg. Chem., 27, 734–740 (1988). Absolute Electronegativity and Hardness:<br />

Application to Inorganic <strong>Chemistry</strong>.<br />

125. A. K. Rappé and W. A. Goddard III, J. Phys. Chem., 95, 3358–3363 (1991). Charge<br />

Equilibration for Molecular Dynamics Simulations.<br />

126. S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys., 101, 6141–6156 (1994). Dynamical<br />

Fluctuat<strong>in</strong>g Charge Force Fields: Application to Liquid Water.<br />

127. F. H. Streitz and J. W. M<strong>in</strong>tmire, Phys. Rev. B, 50, 11996–12003 (1994). Electrostatic<br />

Potentials for Metal-Oxide Surfaces and Interfaces.<br />

128. S. Ogata, H. Iyetomi, K. Tsuruta, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashista, J. Appl.<br />

Phys., 86, 3036–3041 (1999). Variable-Charge Interatomic Potentials for Molecular-<br />

Dynamics Simulations of TiO2.<br />

129. M. Berkowitz, J. Am. Chem. Soc., 109, 4823–4825 (1987). Density Functional Approach to<br />

Frontier Controlled Reactions.<br />

130. D. M. York and W. Yang, J. Chem. Phys., 104, 159–172 (1996). A Chemical Potential<br />

Equalization Method for Molecular Simulations.<br />

131. C. Bret, M. J. Field, and L. Hemm<strong>in</strong>gsen, Mol. Phys., 98, 751–763 (2000). A Chemical<br />

Potential Equilization Model for Treat<strong>in</strong>g Polarization <strong>in</strong> Molecular Mechanics Force Fields.<br />

132. R. G. Parr, R. A. Donelly, M. Levy, and W. E. Palke, J. Chem. Phys., 68, 3801–3807 (1978).<br />

Electronegativity: The Density Functional Viewpo<strong>in</strong>t.<br />

133. L. C. Allen, Acc. Chem. Res., 23, 175–176 (1990). Electronegativity Scales.<br />

134. R. T. Sanderson, Science, 114, 670–672 (1951). An Interpretation of Bond Lengths and a<br />

Classification of Bonds.<br />

135. W. J. Mortier, K. V. Genechten, and J. Gasteiger, J. Am. Chem. Soc., 107, 829–835 (1985).<br />

Electronegativity Equalization: Application and Parameterization.<br />

136. W. J. Mortier, S. K. Ghosh, and S. Shankar, J. Am. Chem. Soc., 108, 4315–4320 (1986).<br />

Electronegativity Equalization: Method for the Calculation of Atomic Charges <strong>in</strong> Molecules.<br />

137. K. T. No, J. A. Grant, and H. A. Scheraga, J. Phys. Chem., 94, 4732–4739 (1990).<br />

Determ<strong>in</strong>ation of Net Ionic Charges Us<strong>in</strong>g a Modified Partial Equalization of Orbital<br />

Electronegativity Method. 1. Application to Neutral Molecules as Models for Polypeptides.<br />

138. K. T. No, J. A. Grant, M. S. Jkon, and H. A. Scheraga, J. Phys. Chem., 94, 4740–4746 (1990).<br />

Determ<strong>in</strong>ation of Net Atomic Charges Us<strong>in</strong>g a Modified Equalization of Orbital Electronegativity<br />

Method. 2. Application to Ionic an Aromatic Molecules as Models for Polypeptides.

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