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@string{acp = {Adv. Chem. Phys.}} |
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@string{cp = {Chem. Phys.}} |
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@string{cpl = {Chem. Phys. Lett.}} |
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@string{jacs = {J. Am. Chem. Soc.}} |
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@string{jcc = {J. Comput. Chem.}} |
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@string{jcp = {J. Chem. Phys.}} |
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@string{jml = {J. Mol. Liq.}} |
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@string{jpc = {J. Phys. Chem.}} |
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@string{jpca = {J. Phys. Chem. A}} |
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@string{jpcb = {J. Phys. Chem. B}} |
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@string{mp = {Mol. Phys.}} |
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@string{pccp = {Phys. Chem. Chem. Phys.}} |
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@string{pnas = {Proc. Natl. Acad. Sci. USA}} |
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@string{pra = {Phys. Rev. A}} |
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@string{prb = {Phys. Rev. B}} |
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@string{pre = {Phys. Rev. E}} |
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@string{prl = {Phys. Rev. Lett.}} |
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@string{rmp = {Rev. Mod. Phys.}} |
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Author = {A. Aguado and P.~A. Madden}, |
50 |
Date-Added = {2006-08-16 10:42:15 -0400}, |
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Date-Modified = {2006-08-16 10:43:56 -0400}, |
52 |
Doi = {10.1063/1.1605941}, |
53 |
Journal = {J. Chem. Phys.}, |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/TheoryTechniques/Aguado_MultipoleEwald_03.pdf}, |
55 |
Number = {14}, |
56 |
Pages = {7471-7483}, |
57 |
Title = {Ewald summation of electrostatic multipole interactions up to the quadrupolar level}, |
58 |
Volume = {119}, |
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Year = {2003}} |
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Author = {W. Smith}, |
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Date-Added = {2006-08-16 10:02:44 -0400}, |
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Date-Modified = {2006-08-16 10:41:23 -0400}, |
65 |
Journal = {CCP5 Information Quarterly}, |
66 |
Number = {46}, |
67 |
Title = {Point multipoles in the \uppercase{E}wald summation (Revisited)}, |
68 |
Year = {1998}} |
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@book{Stone02, |
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Date-Added = {2006-08-14 18:14:32 -0400}, |
73 |
Date-Modified = {2006-08-14 22:45:20 -0400}, |
74 |
Editor = {J.~S. Rowlinson}, |
75 |
Publisher = {Oxford University Press, Inc.}, |
76 |
Title = {The Theory of Intermolecular Forces}, |
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Year = {2002}} |
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@book{Hirschfelder67, |
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Date-Added = {2006-08-14 10:15:21 -0400}, |
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Date-Modified = {2006-08-14 22:45:43 -0400}, |
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Editor = {M.~G. Mayer}, |
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Publisher = {John Wiley \& Sons, Inc.}, |
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Title = {Molecular Theory of Gases and Liquids}, |
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Year = {1967}} |
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Date-Added = {2006-08-06 17:05:44 -0400}, |
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Doi = {10.1016/0021-9991(77)90098-5}, |
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Journal = {J. Comput. Phys.}, |
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Pages = {327-341}, |
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Title = {Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of {\it n}-alkanes}, |
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Volume = {23}, |
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Year = {1977}} |
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Author = {R.~W. Impey and P.~A. Madden and I.~R. McDonald}, |
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Date-Added = {2006-08-03 08:42:21 -0400}, |
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Date-Modified = {2006-08-03 08:44:06 -0400}, |
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Journal = {Mol. Phys.}, |
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Number = {3}, |
107 |
Pages = {513-539}, |
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Title = {Spectroscopic and transport properties of water: \uppercase{M}odel calculations and the interpretation of experimental results}, |
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Volume = {46}, |
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Year = {1982}} |
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Date-Added = {2006-08-02 08:23:46 -0400}, |
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Date-Modified = {2006-08-02 13:09:18 -0400}, |
116 |
Journal = {J. Chem. Phys.}, |
117 |
Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/WaterSimulation/Laasonen_AbInitioLiquidWater_93.pdf}, |
118 |
Number = {11}, |
119 |
Pages = {9080-9089}, |
120 |
Title = {``{\it \uppercase{A}b initio}" liquid water}, |
121 |
Volume = {99}, |
122 |
Year = {1993}} |
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Author = {A.~G. Donchev and N.~G. Galkin and A.~A. Illarionov and O.~V. Khoruzhii and M.~A. Olevanov and M.~V. Subbotin and V.~I. Tarasov}, |
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Date-Added = {2006-08-02 08:15:11 -0400}, |
127 |
Date-Modified = {2006-08-02 08:16:16 -0400}, |
128 |
Doi = {www.pnas.org/cgi/doi/10.1073/pnas.0602982103}, |
129 |
Journal = {Proc. Natl. Acad. Sci. USA}, |
130 |
Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/2006/Donchev_QuantumWater_06.pdf}, |
131 |
Number = {23}, |
132 |
Pages = {8613-8617}, |
133 |
Title = {Water properties from first principles: \uppercase{S}imulations by a general-purpose quantum mechanical polarizable force field}, |
134 |
Volume = {103}, |
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Year = {2006}} |
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Author = {G.~G. Malmberg and A.~A. Maryott}, |
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Date-Added = {2006-08-01 17:19:00 -0400}, |
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Date-Modified = {2006-08-02 13:16:04 -0400}, |
141 |
Journal = {J. Res. Natl. Bur. Stand.}, |
142 |
Number = {1}, |
143 |
Pages = {1-8}, |
144 |
Title = {Dielectric constant of Water from 0$^\circ$ to 100$^\circ$\uppercase{C}}, |
145 |
Volume = {56}, |
146 |
Year = {1956}} |
147 |
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@article{Neumann80, |
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Author = {M. Neumann and O. Steinhauser}, |
150 |
Date-Added = {2006-08-01 17:17:52 -0400}, |
151 |
Date-Modified = {2006-08-01 17:18:51 -0400}, |
152 |
Journal = {Mol. Phys.}, |
153 |
Number = {2}, |
154 |
Pages = {437-454}, |
155 |
Title = {The influence of boundary conditions used in machine simulations on the structure of polar systems}, |
156 |
Volume = {39}, |
157 |
Year = {1980}} |
158 |
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Author = {M. Neumann}, |
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Date-Added = {2006-08-01 17:16:51 -0400}, |
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Date-Modified = {2006-08-01 17:17:45 -0400}, |
163 |
Journal = {Mol. Phys.}, |
164 |
Number = {4}, |
165 |
Pages = {841-858}, |
166 |
Title = {Dipole moment fluctuation formulas in computer simulations of polar systems}, |
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Volume = {50}, |
168 |
Year = {1983}} |
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Date-Added = {2006-08-01 16:05:09 -0400}, |
173 |
Date-Modified = {2006-08-02 13:17:29 -0400}, |
174 |
Journal = {J. Chem. Eng. Data}, |
175 |
Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/ExperimentalWater/Kell_CompressibilityAndExpansivityOfH2O_75.pdf}, |
176 |
Number = {1}, |
177 |
Pages = {91-105}, |
178 |
Title = {Density, Thermal Expansivity, and Compressibility of Liquid Water from 0$^\circ$ to 150$^\circ$\uppercase{C}: \uppercase{C}orrelations and Tables for Atmospheric Pressure and Saturation Reviewed and Expressed on 1968 Temperature Scale}, |
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Volume = {20}, |
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Year = {1975}} |
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Date-Added = {2006-08-01 16:02:31 -0400}, |
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Date-Modified = {2006-08-02 13:16:50 -0400}, |
186 |
Journal = {J. Phys. Chem. Ref. Data}, |
187 |
Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/ExperimentalWater/Wagner_ThermodynamicPropertiesOfH2O_03.pdf}, |
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Number = {2}, |
189 |
Pages = {387-535}, |
190 |
Title = {The \uppercase{IAPWS} Formulation 1995 for the Thermodynamic Properties of Ordinary Water Substance for General and Scientific Use}, |
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Volume = {31}, |
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Year = {2002}} |
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Date-Added = {2006-07-31 10:22:39 -0400}, |
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198 |
Journal = {Mol. Phys.}, |
199 |
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Volume = {52}, |
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Year = {1984}} |
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Journal = {J. Chem. Phys.}, |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/DielectricConst./Neumann_H2ODielConst_85.pdf}, |
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Pages = {5663-5672}, |
213 |
Title = {The dielectric constant of water. \uppercase{C}omputer simulations with the \uppercase{MCY} potential}, |
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Volume = {82}, |
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Year = {1985}} |
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Date-Added = {2006-07-30 14:49:40 -0400}, |
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Date-Modified = {2006-07-30 14:53:08 -0400}, |
222 |
Edition = {Second}, |
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Publisher = {Oxford University Press, Inc.}, |
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Title = {Physical Chemistry}, |
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Year = {2000}} |
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Journal = {J. Chem. Phys.}, |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/ExperimentalWater/THGord_X-RayRadial_2000.pdf}, |
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Pages = {9149-9161}, |
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Title = {What can x-ray scattering tell us about the radial distribution functions of water?}, |
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Volume = {113}, |
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Year = {2000}} |
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Date-Added = {2006-07-21 09:20:17 -0400}, |
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Date-Modified = {2006-07-21 09:20:17 -0400}, |
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Edition = 60, |
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Editor = {R.~C. Weast}, |
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Title = {CRC Handbook of Chemistry and Physics}, |
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Doi = {10.1021/jp062700h}, |
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Year = {2006}} |
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Doi = {10.1063/1.1652434}, |
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Journal = {J. Chem. Phys.}, |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/Research/Water_Models/Rick_TIP5P-E_04.pdf}, |
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Number = {13}, |
282 |
Pages = {6085-6093}, |
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Title = {A reoptimization of the five-site water potential (\uppercase{TIP5P}) for use with \uppercase{E}wald sums}, |
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Volume = {120}, |
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Year = {2004}} |
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Date-Added = {2006-07-18 10:18:42 -0400}, |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/Research/Water_Models/Horn_TIP4P-Ew_04.pdf}, |
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Pages = {9665-9678}, |
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Title = {Development of an improved four-site water model for biomolecular simulations: \uppercase{TIP4P-E}w}, |
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Volume = {120}, |
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Title = {\uppercase{E}wald summation method with electrostatic layer correction for interactions of point dipoles in slab geometry}, |
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Journal = {Proteins}, |
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Title = {Dipole Lattice Membrane Model for Protein Calculations}, |
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