Reviews in Computational Chemistry Volume 18

142 Polarizability in Computer Simulations
158. S.-B. Zhu, S. Singh, and G. W. Robinson, J. Chem. Phys., 95, 2791–2799 (1991). A New
Flexible/Polarizable Water Model.
159. M. Wilson and P. A. Madden, J. Phys.: Condens. Matter, 5, 2687–2706 (1993). Polarization
Effects in Ionic Systems from First Principles.
160. T. Campbell, R. K. Kalia, A. Nakano, P. Vashista, S. Ogata, and S. Rodgers, Phys. Rev. Lett.,
82, 4866–4869 (1999). Dynamics of Oxidation of Aluminum Nanoclusters Using Variable
Charge Molecular-Dynamics Simulation on Parallel Computers.
161. D. J. Keffer and J. W. Mintmire, Int. J. Quantum Chem., 80, 733–742 (2000). Efficient
Parallel Algorithms for Molecular Dynamics Simulations Using Variable Charge Transfer
Electrostatic Potentials.
162. M. Medeiros and M. E. Costas, J. Chem. Phys., 107, 2012–2019 (1997). Gibbs Ensemble
Monte Carlo Simulation of the Properties of Water with a Fluctuating Charges Model.
163. A. Nakano, Comput. Phys. Commun., 104, 59–69 (1997). Parallel Multilevel Preconditioned
Conjugate-Gradient Approach to Variable-Charge Molecular Dynamics.
164. S. W. Rick, in Simulation and Theory of Electrostatic Interactions in Solution, L. R. Pratt and
G. Hummer, Eds., American Institute of Physics, Melville, NY, 1999, pp. 114–126. The
Influence of Electrostatic Truncation on Simulations of Polarizable Systems.
165. B. Chen, J. J. Potoff, and J. I. Siepmann, J. Phys. Chem. B, 104, 2378–2390 (2000). Adiabatic
Nuclear and Electronic Sampling Monte Carlo Simulations in the Gibbs Ensemble: Application
to Polarizable Force Fields for Water.
166. H. A. Stern, F. Rittner, B. J. Berne, and R. A. Friesner, J. Chem. Phys., 115, 2237–2251 (2001).
Combined Fluctuating-Charge and Polarizable Dipole Models: Application to a Five-Site
Water Potential Function.
167. U. Dinur, J. Phys. Chem., 97, 7894–7898 (1993). Molecular Polarizabilities from Electronegativity
Equalization Models.
168. S. W. Rick and B. J. Berne, J. Phys. Chem. B, 101, 10488 (1997). The Free Energy of the
Hydrophobic Interaction from Molecular Dynamics Simulations: the Effects of Solute and
Solvent Polarizability.
169. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford
University Press, Oxford, UK, 1989.
170. L. J. Bartolotti and K. Flurchick, in Reviews in Computational Chemistry, K. B. Lipkowitz and
D. B. Boyd, Eds., VCH Publishers, Vol. 7, pp. 187–216 (1996). An Introduction to Density
Functional Theory. A. St-Amant, in Reviews in Computational Chemistry, K. B. Lipkowitz
and D. B. Boyd, Eds., VCH Publishers, New York, Vol. 7, pp. 217–259. Density Functional
Methods in Biomolecular Modeling.
171. P. Itskowitz and M. L. Berkowitz, J. Phys. Chem. A, 101, 5687–5691 (1997). Chemical
Potential Equalization Principle: Direct Approach from Density Functional Theory.
172. D. Borgis and A. Staib, Chem. Phys. Lett., 238, 187–192 (1995). A Semiempirical Quantum
Polarization Model for Water.
173. J. Gao, J. Phys. Chem. B, 101, 657–663 (1997). Toward a Molecular Orbital Derived
Empirical Potential for Liquid Simulations.
174. J. Gao, J. Chem. Phys., 109, 2346–2354 (1998). A Molecular-Orbital Derived Polarization
Potential for Liquid Water.
175. B. D. Bursulaya and H. J. Kim, J. Chem. Phys., 108, 3277–3285 (1998). Generalized
Molecular Mechanics Including Quantum Electronic Structure Variation of Polar Solvents.
I. Theoretical Formulation via a Truncated Adiabatic Basis Set Description.
176. B. D. Bursulaya, J. Jeon, D. A. Zichi, and H. J. Kim, J. Chem. Phys., 108, 3286–3295 (1998).
Generalized Molecular Mechanics Including Quantum Electronic Structure Variation of
Polar Solvents. II. A Molecular Dynamics Simulation Study of Water.
177. A. E. Lefohn, M. Ovchinnikov, and G. A. Voth, J. Phys. Chem. B, 105, 6628–6637 (2001). A
Multistate Empirical Valence Bond Approach to a Polarizable and Flexible Water Model.