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@book{Tolman38, |
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Address = {New York}, |
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Author = {R.~C. Tolman}, |
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Author = {D. Beeman}, |
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Title = {Some Multistep Methods for Use in Molecular Dynamics Calculations}, |
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Doi = {10.1063/1.1931662}, |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/2005/Abascal_Tip4p-Ice_05.pdf}, |
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Author = {S.~C. Harvey and R.~K.-Z. Tan and T.~E. {Cheatham III}}, |
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Author = {L. Verlet}, |
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Author = {L. Verlet}, |
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Author = {C.~J. Thompson}, |
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Date-Added = {2006-09-06 11:59:49 -0400}, |
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Date-Modified = {2006-09-06 12:02:07 -0400}, |
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Journal = {CCP5 Quarterly}, |
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Pages = {20-28}, |
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Title = {Use of neighbor lists in molecular dynamics}, |
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Volume = {8}, |
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Author = {V. Kr\"{a}utler and W.~F. {van Gunsteren} and P.~H. H\"{u}nenberger}, |
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Date-Added = {2006-09-04 00:17:15 -0400}, |
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Date-Modified = {2006-09-04 00:29:36 -0400}, |
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Journal = {J. Comp. Chem.}, |
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Author = {W.~C. Swope and H.~C. Andersen and P.~H. Berens and K.~R. Wilson}, |
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Pages = {637-649}, |
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Author = {H.~F. Trotter}, |
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Date-Added = {2006-09-03 18:05:35 -0400}, |
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Date-Modified = {2006-09-03 18:07:32 -0400}, |
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Pages = {545-551}, |
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Title = {On the product of Semi-Groups of Operators}, |
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Volume = {10}, |
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Author = {J. Barojas and D. Levesque and B. Quentrec}, |
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Date-Added = {2006-09-03 14:32:02 -0400}, |
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Date-Modified = {2006-09-03 14:34:00 -0400}, |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/OldPapers/Barojas_EulerSwitch_73.pdf}, |
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Number = {3}, |
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Pages = {1092-1105}, |
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Date-Added = {2006-08-28 07:48:49 -0400}, |
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Date-Modified = {2006-08-28 07:50:59 -0400}, |
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Doi = {10.1002/jcc.540130515}, |
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Journal = {J. Comp. Chem.}, |
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Journal = jcc, |
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Number = {5}, |
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Pages = {651-656}, |
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Title = {Polynomial path for the calculation of liquid state free energies from computer simulations tested on liquid water}, |
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Author = {L. Pauling}, |
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Date-Added = {2006-08-27 22:01:49 -0400}, |
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Date-Modified = {2006-08-27 22:03:59 -0400}, |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/ResidualEntropy/Pauling_ResidEntropy_33.pdf}, |
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Pages = {2680-2684}, |
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Title = {The Structure and Entropy of Ice and of Other Crystals with Some Randomness of Atomic Arrangement}, |
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Date-Added = {2006-08-27 21:44:08 -0400}, |
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Date-Modified = {2006-08-27 21:47:37 -0400}, |
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Doi = {10.1063/1.1562610}, |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/Research/Water_Models/Nada_6siteH2O_03.pdf}, |
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Number = {16}, |
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Pages = {7401-7413}, |
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Author = {J.~T. Kindt and C.~A. Schmuttenmaer}, |
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Date-Added = {2006-08-27 13:55:26 -0400}, |
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Date-Modified = {2006-08-27 13:56:35 -0400}, |
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Journal = jpc, |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/ExperimentalWater/Kindt_FarIRDielectricOfPolarLiquids_96.pdf}, |
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Number = {24}, |
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Pages = {10373-10379}, |
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Author = {J.~D. Bernal and R.~H. Fowler}, |
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Date-Added = {2006-08-24 09:58:00 -0400}, |
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Date-Modified = {2006-08-24 09:59:43 -0400}, |
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Journal = {J. Chem. Phys.}, |
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Date-Added = {2006-08-24 09:49:57 -0400}, |
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Date-Modified = {2006-08-24 09:49:57 -0400}, |
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Doi = {10.1063/1.2206581}, |
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Author = {D.~J. Evans and S. Murad}, |
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Date-Modified = {2006-08-22 14:23:16 -0400}, |
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Journal = {Mol. Phys.}, |
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Pages = {327-331}, |
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Title = {Singularity-free algorithm for molecular dynamics simulation of rigid polyatomics}, |
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Volume = 34, |
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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 = jcp, |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/TheoryTechniques/Aguado_MultipoleEwald_03.pdf}, |
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Pages = {7471-7483}, |
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@article{Ryckaert77, |
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Author = {J.-P. Ryckaert and G. Ciccotti and H.~J.~C. Berendsen}, |
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Date-Added = {2006-08-06 17:05:44 -0400}, |
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Date-Modified = {2006-09-05 22:29:01 -0400}, |
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Date-Modified = {2006-09-27 10:08:56 -0400}, |
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Doi = {10.1016/0021-9991(77)90098-5}, |
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Journal = {J. Comp. Phys.}, |
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Journal = jcop, |
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Month = {March}, |
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Number = {3}, |
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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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Title = {Numerical integration of the cartesian equations of motion of a system with constraints: \uppercase{m}olecular 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-Modified = {2006-08-03 08:44:06 -0400}, |
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Journal = {Mol. Phys.}, |
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Number = {3}, |
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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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Author = {K. Laasonen and M. Sprik and M. Parrinello and R. Car}, |
507 |
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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}, |
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Journal = {J. Chem. Phys.}, |
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Journal = jcp, |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/WaterSimulation/Laasonen_AbInitioLiquidWater_93.pdf}, |
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Number = {11}, |
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Pages = {9080-9089}, |
519 |
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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}, |
521 |
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Doi = {www.pnas.org/cgi/doi/10.1073/pnas.0602982103}, |
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Journal = {Proc. Natl. Acad. Sci. USA}, |
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Journal = pnas, |
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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}, |
542 |
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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}, |
545 |
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Journal = {Mol. Phys.}, |
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Journal = mp, |
546 |
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Number = {2}, |
547 |
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Pages = {437-454}, |
548 |
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Title = {The influence of boundary conditions used in machine simulations on the structure of polar systems}, |
553 |
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Author = {M. Neumann}, |
554 |
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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}, |
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Journal = {Mol. Phys.}, |
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Journal = mp, |
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Number = {4}, |
558 |
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Pages = {841-858}, |
559 |
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Title = {Dipole moment fluctuation formulas in computer simulations of polar systems}, |
588 |
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Author = {M. Neumann and O. Steinhauser and G.~S. Pawley}, |
589 |
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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.}, |
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Journal = mp, |
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Number = {1}, |
593 |
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Pages = {97-113}, |
594 |
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Title = {Consistent calculation of the static and frequency-dependent dielectric constant in computer simulations}, |
599 |
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Author = {M. Neumann}, |
600 |
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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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Journal = jcp, |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/DielectricConst./Neumann_H2ODielConst_85.pdf}, |
604 |
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Number = {12}, |
605 |
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Pages = {5663-5672}, |
623 |
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Author = {J.~M. Sorenson and G. Hura and R.~M. Glaeser and T. Head-Gordon}, |
624 |
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Date-Modified = {2006-07-21 11:44:44 -0400}, |
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Journal = {J. Chem. Phys.}, |
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Journal = jcp, |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/ExperimentalWater/THGord_X-RayRadial_2000.pdf}, |
628 |
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Number = {20}, |
629 |
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Pages = {9149-9161}, |
646 |
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Date-Added = {2006-07-20 15:28:29 -0400}, |
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Date-Modified = {2006-07-20 15:29:45 -0400}, |
648 |
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Doi = {10.1021/jp062700h}, |
649 |
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Journal = {J. Phys. Chem. B}, |
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Journal = jpcb, |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/2006/Shi_MixedAtomisticCGIonChannel_06.pdf}, |
651 |
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Title = {Mixed Atomistic and Coarse-Grained Molecular Dynamics: Simulation of a Membrane-Bound Ion Channel}, |
652 |
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Year = {2006}} |
656 |
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Date-Added = {2006-07-20 15:22:45 -0400}, |
657 |
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Date-Modified = {2006-07-20 15:24:22 -0400}, |
658 |
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Doi = {10.1063/1.2215614}, |
659 |
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Journal = {J. Chem. Phys.}, |
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Journal = jcp, |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/2006/Weis_OrientationalOrderHardSphereDipole_06.pdf}, |
661 |
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Number = {3}, |
662 |
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Pages = {034504}, |
669 |
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Date-Added = {2006-07-18 10:49:48 -0400}, |
670 |
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Date-Modified = {2006-08-19 19:34:36 -0400}, |
671 |
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Doi = {10.1063/1.1652434}, |
672 |
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Journal = {J. Chem. Phys.}, |
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Journal = jcp, |
673 |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/Research/Water_Models/Rick_TIP5P-E_04.pdf}, |
674 |
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Number = {13}, |
675 |
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Pages = {6085-6093}, |
682 |
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Date-Added = {2006-07-18 10:18:42 -0400}, |
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Date-Modified = {2006-07-18 14:21:48 -0400}, |
684 |
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Doi = {10.1063/1.1683075}, |
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Journal = {J. Chem. Phys.}, |
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Journal = jcp, |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/Research/Water_Models/Horn_TIP4P-Ew_04.pdf}, |
687 |
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Number = {20}, |
688 |
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Pages = {9665-9678}, |
695 |
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Date-Added = {2006-04-26 09:41:52 -0400}, |
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Date-Modified = {2006-07-18 14:29:43 -0400}, |
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Doi = {10.1016/j.cplett.2004.10.086}, |
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Journal = {Chem. Phys. Lett.}, |
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Journal = cpl, |
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Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/TheoryTechniques/Ewald/Brodka_PointDipoleSlabEwald_04.pdf}, |
700 |
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Pages = {62-67}, |
701 |
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Title = {\uppercase{E}wald summation method with electrostatic layer correction for interactions of point dipoles in slab geometry}, |
707 |
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Date-Added = {2006-04-26 09:40:15 -0400}, |
708 |
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Date-Modified = {2006-07-18 14:35:47 -0400}, |
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3185 |
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