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@string{rmp = {Rev. Mod. Phys.}} |
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@article{Aguado03, |
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Author = {A. Aguado and P.~A. Madden}, |
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Date-Added = {2006-08-16 10:42:15 -0400}, |
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Date-Modified = {2006-08-16 10:43:56 -0400}, |
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Doi = {10.1063/1.1605941}, |
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Journal = {J. Chem. Phys.}, |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/TheoryTechniques/Aguado_MultipoleEwald_03.pdf}, |
55 |
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Number = {14}, |
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Pages = {7471-7483}, |
57 |
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Title = {Ewald summation of electrostatic multipole interactions up to the quadrupolar level}, |
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Volume = {119}, |
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Year = {2003}} |
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@article{Smith98, |
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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 |
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Journal = {CCP5 Information Quarterly}, |
66 |
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Number = {46}, |
67 |
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Title = {Point multipoles in the \uppercase{E}wald summation (Revisited)}, |
68 |
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Year = {1998}} |
69 |
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@book{Stone02, |
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Author = {A.~J. Stone}, |
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Date-Added = {2006-08-14 18:14:32 -0400}, |
73 |
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Date-Modified = {2006-08-14 22:45:20 -0400}, |
74 |
+ |
Editor = {J.~S. Rowlinson}, |
75 |
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Publisher = {Oxford University Press, Inc.}, |
76 |
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Title = {The Theory of Intermolecular Forces}, |
77 |
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Year = {2002}} |
78 |
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@book{Hirschfelder67, |
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Author = {J.~O. Hirschfelder and C.~F. Curtiss and R.~B. Bird}, |
81 |
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Date-Added = {2006-08-14 10:15:21 -0400}, |
82 |
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Date-Modified = {2006-08-14 22:45:43 -0400}, |
83 |
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Editor = {M.~G. Mayer}, |
84 |
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Publisher = {John Wiley \& Sons, Inc.}, |
85 |
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Title = {Molecular Theory of Gases and Liquids}, |
86 |
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Year = {1967}} |
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@article{Ryckaert77, |
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Author = {J.-P. Ryckaert and G. Ciccotti and H.~J.~C. Berendsen}, |
90 |
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Date-Added = {2006-08-06 17:05:44 -0400}, |
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Date-Modified = {2006-08-06 17:08:35 -0400}, |
92 |
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Doi = {10.1016/0021-9991(77)90098-5}, |
93 |
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Journal = {J. Comput. Phys.}, |
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Month = {March}, |
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Number = {3}, |
96 |
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Pages = {327-341}, |
97 |
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Title = {Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of {\it n}-alkanes}, |
98 |
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Volume = {23}, |
99 |
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Year = {1977}} |
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@article{Impey82, |
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Author = {R.~W. Impey and P.~A. Madden and I.~R. McDonald}, |
103 |
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Date-Added = {2006-08-03 08:42:21 -0400}, |
104 |
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Date-Modified = {2006-08-03 08:44:06 -0400}, |
105 |
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Journal = {Mol. Phys.}, |
106 |
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Number = {3}, |
107 |
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Pages = {513-539}, |
108 |
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Title = {Spectroscopic and transport properties of water: \uppercase{M}odel calculations and the interpretation of experimental results}, |
109 |
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Volume = {46}, |
110 |
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Year = {1982}} |
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@article{Laasonen93, |
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Author = {K. Laasonen and M. Sprik and M. Parrinello and R. Car}, |
114 |
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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 |
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Journal = {J. Chem. Phys.}, |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/WaterSimulation/Laasonen_AbInitioLiquidWater_93.pdf}, |
118 |
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Number = {11}, |
119 |
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Pages = {9080-9089}, |
120 |
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Title = {``{\it \uppercase{A}b initio}" liquid water}, |
121 |
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Volume = {99}, |
122 |
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Year = {1993}} |
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@article{Donchev06, |
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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}, |
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Date-Modified = {2006-08-02 08:16:16 -0400}, |
128 |
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Doi = {www.pnas.org/cgi/doi/10.1073/pnas.0602982103}, |
129 |
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Journal = {Proc. Natl. Acad. Sci. USA}, |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/2006/Donchev_QuantumWater_06.pdf}, |
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Number = {23}, |
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Pages = {8613-8617}, |
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Title = {Water properties from first principles: \uppercase{S}imulations by a general-purpose quantum mechanical polarizable force field}, |
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Volume = {103}, |
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Year = {2006}} |
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@article{Malmberg56, |
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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}, |
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Journal = {J. Res. Natl. Bur. Stand.}, |
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Number = {1}, |
143 |
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Pages = {1-8}, |
144 |
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Title = {Dielectric constant of Water from 0$^\circ$ to 100$^\circ$\uppercase{C}}, |
145 |
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Volume = {56}, |
146 |
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Year = {1956}} |
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@article{Neumann80, |
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Author = {M. Neumann and O. Steinhauser}, |
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Date-Added = {2006-08-01 17:17:52 -0400}, |
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Date-Modified = {2006-08-01 17:18:51 -0400}, |
152 |
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Journal = {Mol. Phys.}, |
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Number = {2}, |
154 |
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Pages = {437-454}, |
155 |
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Title = {The influence of boundary conditions used in machine simulations on the structure of polar systems}, |
156 |
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Volume = {39}, |
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Year = {1980}} |
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@article{Neumann83, |
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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 |
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Journal = {Mol. Phys.}, |
164 |
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Number = {4}, |
165 |
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Pages = {841-858}, |
166 |
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Title = {Dipole moment fluctuation formulas in computer simulations of polar systems}, |
167 |
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Volume = {50}, |
168 |
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Year = {1983}} |
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@article{Kell75, |
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Author = {G.~S. Kell}, |
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Date-Added = {2006-08-01 16:05:09 -0400}, |
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Date-Modified = {2006-08-02 13:17:29 -0400}, |
174 |
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Journal = {J. Chem. Eng. Data}, |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/ExperimentalWater/Kell_CompressibilityAndExpansivityOfH2O_75.pdf}, |
176 |
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Number = {1}, |
177 |
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Pages = {91-105}, |
178 |
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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}, |
179 |
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Volume = {20}, |
180 |
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Year = {1975}} |
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@article{Wagner02, |
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Author = {W. Wagner and A. Pru{\ss}}, |
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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 |
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Journal = {J. Phys. Chem. Ref. Data}, |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/ExperimentalWater/Wagner_ThermodynamicPropertiesOfH2O_03.pdf}, |
188 |
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Number = {2}, |
189 |
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Pages = {387-535}, |
190 |
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Title = {The \uppercase{IAPWS} Formulation 1995 for the Thermodynamic Properties of Ordinary Water Substance for General and Scientific Use}, |
191 |
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Volume = {31}, |
192 |
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Year = {2002}} |
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@article{Neumann84, |
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Author = {M. Neumann and O. Steinhauser and G.~S. Pawley}, |
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Date-Added = {2006-07-31 10:22:39 -0400}, |
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Date-Modified = {2006-07-31 10:24:17 -0400}, |
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Journal = {Mol. Phys.}, |
199 |
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Number = {1}, |
200 |
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Pages = {97-113}, |
201 |
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Title = {Consistent calculation of the static and frequency-dependent dielectric constant in computer simulations}, |
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Volume = {52}, |
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Year = {1984}} |
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@article{Neumann85, |
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Author = {M. Neumann}, |
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Date-Added = {2006-07-31 10:19:17 -0400}, |
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Date-Modified = {2006-08-02 13:17:58 -0400}, |
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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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Number = {12}, |
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Pages = {5663-5672}, |
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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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@book{Berry00, |
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Address = {New York}, |
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Author = {R. Stephen Berry and Stuart A. Rice and John Ross}, |
220 |
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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}, |
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Edition = {Second}, |
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Editor = {Donald G. Truhlar}, |
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Publisher = {Oxford University Press, Inc.}, |
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Series = {Topics in Physical Chemistry}, |
226 |
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Title = {Physical Chemistry}, |
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Year = {2000}} |
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@article{Sorenson00, |
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Author = {J.~M. Sorenson and G. Hura and R.~M. Glaeser and T. Head-Gordon}, |
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Date-Added = {2006-07-21 11:41:31 -0400}, |
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@article{Rick04, |
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Author = {S.~W. Rick}, |
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Date-Added = {2006-07-18 10:49:48 -0400}, |
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Date-Modified = {2006-07-18 14:23:07 -0400}, |
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Date-Modified = {2006-08-19 19:34:36 -0400}, |
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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-Ew_04.pdf}, |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/Research/Water_Models/Rick_TIP5P-E_04.pdf}, |
281 |
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Number = {13}, |
282 |
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Pages = {6085-6093}, |
283 |
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Title = {A reoptimization of the five-site water potential (\uppercase{TIP5P}) for use with \uppercase{E}wald sums}, |
2517 |
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Title = {A high-quality x-ray scattering experiment on liquid water at ambient conditions}, |
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Volume = 113, |
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Year = 2000} |
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@article{Ryckaert77, |
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Author = {J.~P. Ryckaert and G. Ciccotti and H.~J.~C. Berendsen}, |
2342 |
– |
Date-Modified = {2006-07-18 15:12:28 -0400}, |
2343 |
– |
Journal = {Journal of Computational Physics}, |
2344 |
– |
Pages = {327-341}, |
2345 |
– |
Title = {Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: $\mbox{M}$olecular Dynamics of $n$-Alkanes}, |
2346 |
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Volume = 23, |
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Year = 1977} |
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@inbook{Fowles99, |
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Author = {G.~R. Fowles and G.~L. Cassiday}, |
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@article{Holz00, |
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Author = {M. Holz and S.~R. Heil and A. Sacco}, |
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Date-Modified = {2006-08-06 14:07:16 -0400}, |
2551 |
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Journal = {Phys. Chem. Chem. Phys.}, |
2552 |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/ExperimentalWater/Holz_SelfDiffusionOfWaterFromNMR_00.pdf}, |
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Pages = {4740-4742}, |
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Title = {Temperature-dependent self-diffusion coefficients of water and six selected molecular liquids for calibration in accurate $^1${\sc h} {\sc nmr pfg} measurements}, |
2554 |
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Title = {Temperature-dependent self-diffusion coefficients of water and six selected molecular liquids for calibration in accurate $^1$\uppercase{h nmr pfg} measurements}, |
2555 |
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Volume = 2, |
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Year = 2000} |
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Address = {Dordrecht}, |
2732 |
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Author = {H.~J.~C. Berendsen and J.~P.~M. Postma and W.~F. {van~Gunsteren} and J. Hermans}, |
2733 |
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Booktitle = {Intermolecular Forces}, |
2734 |
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Date-Modified = {2006-08-02 13:23:53 -0400}, |
2735 |
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Editor = {B. Pullman}, |
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< |
Pages = 331, |
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Pages = {331-342}, |
2737 |
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Publisher = {Reidel}, |
2738 |
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Title = {Simple Point Charge Water}, |
2739 |
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Year = 1981} |
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@article{Onsager36, |
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Author = {L. Onsager}, |
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Date-Modified = {2006-08-02 10:49:57 -0400}, |
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Journal = jacs, |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/TheoryTechniques/Onsager_electMoments_36.pdf}, |
2801 |
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Pages = {1486-1493}, |
2802 |
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Title = {Electric Moments of Molecules in Liquids}, |
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Volume = 58, |