References analysis of the Wikipedia article "Water model" in the English version

arxiv.org

McBride, C.; Vega, C.; Noya, E.G.; Ramirez, R.; Sese', L.M. (2009). "Quantum contributions in the ice phases: The path to a new empirical model for water—TIP4PQ/2005". J. Chem. Phys. 131 (2): 024506. arXiv:0906.3967. Bibcode:2009JChPh.131b4506M. doi:10.1063/1.3175694. PMID 19604003. S2CID 15505037.

Izadi S, Anandakrishnan R, Onufriev AV (November 2014). "Building Water Models: A Different Approach". The Journal of Physical Chemistry Letters. 5 (21): 3863–3871. arXiv:1408.1679. Bibcode:2014arXiv1408.1679I. doi:10.1021/jz501780a. PMC 4226301. PMID 25400877.

Habershon, S.; Markland, T.E.; Manolopoulos, D.E. (2009). "Competing quantum effects in the dynamics of a flexible water model". J. Chem. Phys. 131 (2): 024501. arXiv:1011.1047. Bibcode:2009JChPh.131b4501H. doi:10.1063/1.3167790. PMID 19603998. S2CID 9095938.

Wikfeldt KT, Batista ER, Vila FD, Jónsson H (October 2013). "A transferable H2O interaction potential based on a single center multipole expansion: SCME". Physical Chemistry Chemical Physics. 15 (39): 16542–56. arXiv:1306.0327. Bibcode:2013PCCP...1516542W. doi:10.1039/c3cp52097h. PMID 23949215. S2CID 15215071.

doi.org

Skyner RE, McDonagh JL, Groom CR, van Mourik T, Mitchell JB (March 2015). "A review of methods for the calculation of solution free energies and the modelling of systems in solution" (PDF). Physical Chemistry Chemical Physics. 17 (9): 6174–91. Bibcode:2015PCCP...17.6174S. doi:10.1039/C5CP00288E. PMID 25660403.

Dyer KM, Perkyns JS, Stell G, Pettitt BM (2009). "Site-renormalised molecular fluid theory: on the utility of a two-site model of water". Molecular Physics. 107 (4–6): 423–431. Bibcode:2009MolPh.107..423D. doi:10.1080/00268970902845313. PMC 2777734. PMID 19920881.

Jorgensen, William L. (1981). "Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers. Application to liquid water". Journal of the American Chemical Society. 103 (2). American Chemical Society (ACS): 335–340. doi:10.1021/ja00392a016. ISSN 0002-7863.

Jorgensen WL, Chandrasekhar J, Madura JD, Impey RW, Klein ML (1983). "Comparison of simple potential functions for simulating liquid water". The Journal of Chemical Physics. 79 (2): 926–935. Bibcode:1983JChPh..79..926J. doi:10.1063/1.445869.

Berendsen HJ, Grigera JR, Straatsma TP (1987). "The missing term in effective pair potentials". The Journal of Physical Chemistry. 91 (24): 6269–6271. doi:10.1021/j100308a038.

MacKerell AD, Bashford D, Bellott M, Dunbrack RL, Evanseck JD, Field MJ, et al. (April 1998). "All-atom empirical potential for molecular modeling and dynamics studies of proteins". The Journal of Physical Chemistry B. 102 (18): 3586–616. doi:10.1021/jp973084f. PMID 24889800.

Mao Y, Zhang Y (2012). "Thermal conductivity, shear viscosity and specific heat of rigid water models". Chemical Physics Letters. 542: 37–41. Bibcode:2012CPL...542...37M. doi:10.1016/j.cplett.2012.05.044.

Toukan K, Rahman A (March 1985). "Molecular-dynamics study of atomic motions in water". Physical Review B. 31 (5): 2643–2648. Bibcode:1985PhRvB..31.2643T. doi:10.1103/PhysRevB.31.2643. PMID 9936106.

Berendsen HJ, Grigera JR, Straatsma TP (1987). "The missing term in effective pair potentials". Journal of Physical Chemistry. 91 (24): 6269–6271. doi:10.1021/j100308a038.

Praprotnik M, Janezic D, Mavri J (2004). "Temperature Dependence of Water Vibrational Spectrum: A Molecular Dynamics Simulation Study". Journal of Physical Chemistry A. 108 (50): 11056–11062. Bibcode:2004JPCA..10811056P. doi:10.1021/jp046158d.

Ferguson, David M. (April 1995). "Parameterization and evaluation of a flexible water model". Journal of Computational Chemistry. 16 (4): 501–511. doi:10.1002/jcc.540160413. S2CID 206038409. Retrieved 28 July 2021.

Kumagai N, Kawamura K, Yokokawa T (1994). "An Interatomic Potential Model for H2O: Applications to Water and Ice Polymorphs". Molecular Simulation. 12 (3–6). Informa UK Limited: 177–186. doi:10.1080/08927029408023028. ISSN 0892-7022.

Burnham CJ, Li J, Xantheas SS, Leslie M (1999). "The parametrization of a Thole-type all-atom polarizable water model from first principles and its application to the study of water clusters (n=2–21) and the phonon spectrum of ice Ih". The Journal of Chemical Physics. 110 (9): 4566–4581. Bibcode:1999JChPh.110.4566B. doi:10.1063/1.478797.

Bernal JD, Fowler RH (1933). "A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions". The Journal of Chemical Physics. 1 (8): 515. Bibcode:1933JChPh...1..515B. doi:10.1063/1.1749327.

Jorgensen (1982). "Revised TIPS for simulations of liquid water and aqueous solutions". The Journal of Chemical Physics. 77 (8): 4156–4163. Bibcode:1982JChPh..77.4156J. doi:10.1063/1.444325.

Horn HW, Swope WC, Pitera JW, Madura JD, Dick TJ, Hura GL, Head-Gordon T (May 2004). "Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew". The Journal of Chemical Physics. 120 (20): 9665–78. Bibcode:2004JChPh.120.9665H. doi:10.1063/1.1683075. PMID 15267980. S2CID 39545298.

Abascal JL, Sanz E, García Fernández R, Vega C (June 2005). "A potential model for the study of ices and amorphous water: TIP4P/Ice". The Journal of Chemical Physics. 122 (23): 234511. Bibcode:2005JChPh.122w4511A. doi:10.1063/1.1931662. PMID 16008466. S2CID 8382245.

Abascal JL, Vega C (December 2005). "A general purpose model for the condensed phases of water: TIP4P/2005". The Journal of Chemical Physics. 123 (23): 234505. Bibcode:2005JChPh.123w4505A. doi:10.1063/1.2121687. PMID 16392929. S2CID 9757894.

Piana S, Donchev AG, Robustelli P, Shaw DE (April 2015). "Water dispersion interactions strongly influence simulated structural properties of disordered protein states". The Journal of Physical Chemistry B. 119 (16): 5113–23. doi:10.1021/jp508971m. PMID 25764013.

Gonzalez, M.A.; Abascal, J.J.F. (2011). "A flexible model for water based on TIP4P/2005". J. Chem. Phys. 135 (22): 224516. Bibcode:2011JChPh.135v4516G. doi:10.1063/1.3663219. PMID 22168712.

Stillinger FH, Rahman A (1974). "Improved simulation of liquid water by molecular dynamics". The Journal of Chemical Physics. 60 (4): 1545–1557. Bibcode:1974JChPh..60.1545S. doi:10.1063/1.1681229. S2CID 96035805.

Mahoney MW, Jorgensen WL (2000). "A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions". The Journal of Chemical Physics. 112 (20): 8910–8922. Bibcode:2000JChPh.112.8910M. doi:10.1063/1.481505. S2CID 16367148.

Rick SW (April 2004). "A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums". The Journal of Chemical Physics. 120 (13): 6085–93. Bibcode:2004JChPh.120.6085R. doi:10.1063/1.1652434. PMID 15267492.

Nada, H. (2003). "An intermolecular potential model for the simulation of ice and water near the melting point: A six-site model of H₂O". The Journal of Chemical Physics. 118 (16): 7401. Bibcode:2003JChPh.118.7401N. doi:10.1063/1.1562610.

Abascal JL, Fernández RG, Vega C, Carignano MA (October 2006). "The melting temperature of the six site potential model of water". The Journal of Chemical Physics. 125 (16): 166101. Bibcode:2006JChPh.125p6101A. doi:10.1063/1.2360276. PMID 17092145. S2CID 33883071.

Nada H (December 2016). "2O and a molecular dynamics simulation". The Journal of Chemical Physics. 145 (24): 244706. Bibcode:2016JChPh.145x4706N. doi:10.1063/1.4973000. PMID 28049310.

Florová P, Sklenovský P, Banáš P, Otyepka M (November 2010). "Explicit Water Models Affect the Specific Solvation and Dynamics of Unfolded Peptides While the Conformational Behavior and Flexibility of Folded Peptides Remain Intact". Journal of Chemical Theory and Computation. 6 (11): 3569–79. doi:10.1021/ct1003687. PMID 26617103.

Silverstein KA, Haymet AD, Dill KA (1998). "A Simple Model of Water and the Hydrophobic Effect". Journal of the American Chemical Society. 120 (13): 3166–3175. doi:10.1021/ja973029k.

Izvekov S, Voth GA (October 2005). "Multiscale coarse graining of liquid-state systems". The Journal of Chemical Physics. 123 (13). AIP Publishing: 134105. Bibcode:2005JChPh.123m4105I. doi:10.1063/1.2038787. PMID 16223273.

Medders GR, Paesani F (March 2015). "Infrared and Raman Spectroscopy of Liquid Water through "First-Principles" Many-Body Molecular Dynamics". Journal of Chemical Theory and Computation. 11 (3): 1145–54. doi:10.1021/ct501131j. PMID 26579763.

Cisneros GA, Wikfeldt KT, Ojamäe L, Lu J, Xu Y, Torabifard H, et al. (July 2016). "Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions". Chemical Reviews. 116 (13): 7501–28. doi:10.1021/acs.chemrev.5b00644. PMC 5450669. PMID 27186804.

harvard.edu

ui.adsabs.harvard.edu

Jorgensen (1982). "Revised TIPS for simulations of liquid water and aqueous solutions". The Journal of Chemical Physics. 77 (8): 4156–4163. Bibcode:1982JChPh..77.4156J. doi:10.1063/1.444325.

Gonzalez, M.A.; Abascal, J.J.F. (2011). "A flexible model for water based on TIP4P/2005". J. Chem. Phys. 135 (22): 224516. Bibcode:2011JChPh.135v4516G. doi:10.1063/1.3663219. PMID 22168712.

Nada H (December 2016). "2O and a molecular dynamics simulation". The Journal of Chemical Physics. 145 (24): 244706. Bibcode:2016JChPh.145x4706N. doi:10.1063/1.4973000. PMID 28049310.

nih.gov

pubmed.ncbi.nlm.nih.gov

Gonzalez, M.A.; Abascal, J.J.F. (2011). "A flexible model for water based on TIP4P/2005". J. Chem. Phys. 135 (22): 224516. Bibcode:2011JChPh.135v4516G. doi:10.1063/1.3663219. PMID 22168712.

Nada H (December 2016). "2O and a molecular dynamics simulation". The Journal of Chemical Physics. 145 (24): 244706. Bibcode:2016JChPh.145x4706N. doi:10.1063/1.4973000. PMID 28049310.

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Water model (English Wikipedia)

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