Simulating water with rigid non-polarizable models: a general perspective (English)
- New search for: Vega, C.
- New search for: Abascal, J. F.
- New search for: Vega, C.
- New search for: Abascal, J. F.
In:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS -CAMBRIDGE- ROYAL SOCIETY OF CHEMISTRY
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13
, 44
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19663-19688
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2011
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ISSN:
- Article (Journal) / Print
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Title:Simulating water with rigid non-polarizable models: a general perspective
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Contributors:Vega, C. ( author ) / Abascal, J. F. ( author )
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Published in:PHYSICAL CHEMISTRY CHEMICAL PHYSICS -CAMBRIDGE- ROYAL SOCIETY OF CHEMISTRY ; 13, 44 ; 19663-19688
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Publisher:
- New search for: Royal Society of Chemistry
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Publication date:2011-01-01
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Size:26 pages
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ISSN:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 541.3
- Further information on Dewey Decimal Classification
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Classification:
DDC: 541.3 -
Source:
© Metadata Copyright the British Library Board and other contributors. All rights reserved.
Table of contents – Volume 13, Issue 44
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 19643
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Front cover| 2011
- 19644
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Inside front cover| 2011
- 19645
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Contents list| 2011
- 19660
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Physics and chemistry of water and iceVega, Carlo / Abascal, Jose Luis F. / Debenedetti, Pablo G. et al. | 2011
- 19663
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Simulating water with rigid non-polarizable models: a general perspectiveVega, Carlo / Abascal, Jose L. F. et al. | 2011
- 19689
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Water and aqueous solutions: simple non-speculative model approachNezbeda, Ivo / Jirsák, Jan et al. | 2011
- 19704
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Single freezing and triple melting of micrometre-scaled (NH4)2SO4/H2O dropletsBogdan, Anatoli / Molina, Mario J. / Tenhu, Heikki / Loerting, Thoma et al. | 2011
- 19707
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Relating the current science of ion-defect behavior in ice to a plausible mechanism for directional charge transfer during ice particle collisionsDevlin, J. Paul et al. | 2011
- 19714
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Free energy calculations for a flexible water modelHabershon, Scott / Manolopoulos, David E. et al. | 2011
- 19728
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A non-polarizable model of water that yields the dielectric constant and the density anomalies of the liquid: TIP4QAlejandre, José / Chapela, Gustavo A. / Saint-Martin, Humberto / Mendoza, Noé et al. | 2011
- 19741
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Heat capacity and glass transition in P2O5–H2O solutions: support for Mishima's conjecture on solvent water at low temperatureCorti, Horacio R. / Nores-Pondal, Federico J. / Angell, C. Austen et al. | 2011
- 19749
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Solvation of hydrophobes in water and simple liquidsKoga, Kenichiro et al. | 2011
- 19759
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Study of the ST2 model of water close to the liquid–liquid critical pointSciortino, Francesco / Saika-Voivod, Ivan / Poole, Peter H. et al. | 2011
- 19765
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Clathrate hydrate formation after CO2–H2O vapour depositionMitterdorfer, Christian / Bauer, Marion / Loerting, Thoma et al. | 2011
- 19773
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Multiple relaxation processes versus the fragile-to-strong transition in confined waterBruni, F. / Mancinelli, R. / Ricci, M. A. et al. | 2011
- 19780
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Dynamical and energetic properties of hydrogen and hydrogen–tetrahydrofuran clathrate hydratesGorman, Paul D. / English, Niall J. / MacElroy, J. M. D. et al. | 2011
- 19788
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Proton ordering in cubic ice and hexagonal ice; a potential new ice phase—XIcRaza, Zamaan / Alfè, Dario / Salzmann, Christoph G. / Klimeš, Jiří / Michaelides, Angelo / Slater, Ben et al. | 2011
- 19796
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Interfacial mechanisms governing cyclopentane clathrate hydrate adhesion/cohesionAman, Zachary M. / Brown, Erika P. / Sloan, E. Dendy / Sum, Amadeu K. / Koh, Carolyn A. et al. | 2011
- 19807
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Homogeneous ice nucleation from supercooled waterLi, Tianshu / Donadio, Davide / Russo, Giovanna / Galli, Giulia et al. | 2011
- 19814
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Ion hydration and structural properties of water in aqueous solutions at normal and supercooled conditions: a test of the structure making and breaking conceptGallo, P. / Corradini, D. / Rovere, M. et al. | 2011
- 19823
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Collective dynamics of supercooled water close to the liquid–liquid coexistence linesJedlovszky, Pál / Garberoglio, Giovanni / Vallauri, Renzo et al. | 2011
- 19830
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Water adsorption around oxalic acid aggregates: a molecular dynamics simulation of water nucleation on organic aerosolsDarvas, Maria / Picaud, Sylvain / Jedlovszky, Pál et al. | 2011
- 19840
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Influence of water–protein hydrogen bonding on the stability of Trp-cage miniprotein. A comparison between the TIP3P and TIP4P-Ew water modelsPaschek, Dietmar / Day, Ryan / García, Angel E. et al. | 2011
- 19848
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Probing the interaction of amorphous solid water on a hydrophobic surface: dewetting and crystallization kinetics of ASW on carbon tetrachlorideMay, R. Alan / Smith, R. Scott / Kay, Bruce D. et al. | 2011
- 19856
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Crystal growth simulations of methane hydrates in the presence of silica surfacesLiang, Shuai / Rozmanov, Dmitri / Kusalik, Peter G. et al. | 2011
- 19865
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Hydrogen bond dynamics in heavy water studied with quantum dynamical simulationsPaesani, Francesco et al. | 2011
- 19876
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Lattice- and network-structure in plastic iceHimoto, Kazuhiro / Matsumoto, Masakazu / Tanaka, Hideki et al. | 2011
- 19882
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Initiation of the ice phase by marine biogenic surfaces in supersaturated gas and supercooled aqueous phasesAlpert, Peter A. / Aller, Josephine Y. / Knopf, Daniel A. et al. | 2011
- 19895
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Water reorientation dynamics in the first hydration shells of F− and I−Boisson, Jean / Stirnemann, Guillaume / Laage, Damien / Hynes, James T. et al. | 2011
- 19902
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Computational probe of cavitation events in protein systemsWang, Jihang / Kudesia, Shobhit / Bratko, Dusan / Luzar, Alenka et al. | 2011
- 19911
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Non-monotonic dependence of water reorientation dynamics on surface hydrophilicity: competing effects of the hydration structure and hydrogen-bond strengthStirnemann, Guillaume / Castrillón, Santiago Romero-Varga / Hynes, James T. / Rossky, Peter J. / Debenedetti, Pablo G. / Laage, Damien et al. | 2011
- 19918
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Spatially inhomogeneous bimodal inherent structure of simulated liquid waterWikfeldt, K. T. / Nilsson, A. / Pettersson, L. G. M. et al. | 2011
- 19925
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A classical polarizable model for simulations of water and iceViererblová, Linda / Kolafa, Jiří et al. | 2011
- 19936
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Growth inhibition at the ice prismatic plane induced by a spruce budworm antifreeze protein: a molecular dynamics simulation studyNada, H. / Furukawa, Y. et al. | 2011
- 19943
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Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functionalMcGrath, Matthew J. / Kuo, I.-Feng William / Siepmann, J. Ilja et al. | 2011
- 19951
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The cages, dynamics, and structuring of incipient methane clathrate hydratesWalsh, Matthew R. / Rainey, J. Daniel / Lafond, Patrick G. / Park, Da-Hye / Beckham, Gregg T. / Jones, Michael D. / Lee, Kun-Hong / Koh, Carolyn A. / Sloan, E. Dendy / Wu, David T. et al. | 2011
- 19960
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Arrhenius analysis of anisotropic surface self-diffusion on the prismatic facet of iceGladich, Ivan / Pfalzgraff, William / Maršálek, Ondřej / Jungwirth, Pavel / Roeselová, Martina / Neshyba, Steven et al. | 2011
- 19970
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Water under temperature gradients: polarization effects and microscopic mechanisms of heat transferMuscatello, Jordan / Römer, Frank / Sala, Joná / Bresme, Fernando et al. | 2011
- 19979
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Applying the Z method to estimate temperatures of melting in structure II clathrate hydratesFinney, Aaron R. / Rodger, P. Mark et al. | 2011
- 19988
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Acetone adsorption on ice investigated by X-ray spectroscopy and density functional theoryStarr, D. E. / Pan, D. / Newberg, J. T. / Ammann, M. / Wang, E. G. / Michaelides, A. / Bluhm, H. et al. | 2011
- 19997
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Wide-angle X-ray diffraction and molecular dynamics study of medium-range order in ambient and hot waterHuang, Congcong / Wikfeldt, K. T. / Nordlund, D. / Bergmann, U. / McQueen, T. / Sellberg, J. / Pettersson, L. G. M. / Nilsson, A. et al. | 2011
- 20008
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Is it cubic? Ice crystallization from deeply supercooled waterMoore, Emily B. / Molinero, Valeria et al. | 2011
- 20017
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Back matter| 2011
- 20021
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Back cover| 2011