Simulations of proton order and disorder in ice Ih (English)
National licence
- New search for: Rick, Steven W.
- New search for: Rick, Steven W.
In:
The Journal of Chemical Physics
;
122
, 9
;
094504-
;
2005
- Article (Journal) / Electronic Resource
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Title:Simulations of proton order and disorder in ice Ih
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Contributors:Rick, Steven W. ( author )
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Published in:The Journal of Chemical Physics ; 122, 9 ; 094504-
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Publisher:
- New search for: American Institute of Physics
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Publication date:2005-03-01
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Size:10 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Source:
Table of contents – Volume 122, Issue 9
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.
- 091101
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Continuous configuration time-dependent self-consistent field method for polyatomic quantum dynamical problemsZhang, Dong H. / Bao, Weizhu / Yang, Minghui / Lee, Soo-Y. et al. | 2005
- 091102
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Accelerating quantum mechanical/molecular mechanical sampling using pure molecular mechanical potential as an importance function: The case of effective fragment potentialBandyopadhyay, Pradipta et al. | 2005
- 091103
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The stabilization of arginine’s zwitterion by dipole-binding of an excess electronXu, Shoujun / Zheng, Weijun / Radisic, Dunja / Bowen, Kit H. et al. | 2005
- 091104
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Novel method for selective probing of ground-state rotational dynamics of solutes in solventsTruong, Thai V. / Shen, Y. R. et al. | 2005
- 091105
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Isomer selective infrared spectroscopy of neutral metal clustersFielicke, Andre´ / Ratsch, Christian / von Helden, Gert / Meijer, Gerard et al. | 2005
- 094101
-
Molecular wave packet interferometry and quantum entanglementMarti´nez-Galicia, Ricardo / Romero-Rochi´n, Vi´ctor et al. | 2005
- 094102
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Mixed quantum-classical equilibriumParandekar, Priya V. / Tully, John C. et al. | 2005
- 094103
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Dynamics of coupled Bohmian and phase-space variables: A moment approach to mixed quantum-classical dynamicsBurghardt, Irene et al. | 2005
- 094104
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Numerical study of the accuracy and efficiency of various approaches for Monte Carlo surface hopping calculationsHerman, Michael F. / Moody, Michael P. et al. | 2005
- 094105
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Third- and fourth-order perturbation corrections to excitation energies from configuration interaction singlesHirata, So et al. | 2005
- 094106
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Role of angular momentum conservation in unimolecular translational energy release: Validity of the orbiting transition state theoryGridelet, E. / Lorquet, J. C. / Leyh, B. et al. | 2005
- 094107
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Application of variational reduced-density-matrix theory to organic moleculesGidofalvi, Gergely / Mazziotti, David A. et al. | 2005
- 094108
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Stationary phase evaluations of quantum rate constantsYang, Shilong / Cao, Jianshu et al. | 2005
- 094109
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Testing wave packet dynamics in computing radiative association cross sectionsMartinazzo, Rocco / Tantardini, Gian Franco et al. | 2005
- 094110
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Electron correlation in Hooke’s law atom in the high-density limitGill, P. M. W. / O’Neill, D. P. et al. | 2005
- 094111
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Multireference configuration interaction based electronic Floquet states for molecules in an intense radiation field: Theory and application to Li2+Khait, Yuriy G. / Azenkeng, Alexander / Wang, Hefeng / Dudley, Timothy J. / Hoffmann, Mark R. et al. | 2005
- 094112
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Ab initio calculation of the C/D ratio of magnetic circular dichroismSeth, Michael / Ziegler, Tom / Autschbach, Jochen et al. | 2005
- 094113
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Local-MP2 electron correlation method for nonconducting crystalsPisani, C. / Busso, M. / Capecchi, G. / Casassa, S. / Dovesi, R. / Maschio, L. / Zicovich-Wilson, C. / Schu¨tz, M. et al. | 2005
- 094114
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Operator splitting algorithm for isokinetic SLLOD molecular dynamicsPan, Guoai / Ely, James F. / McCabe, Clare / Isbister, Dennis J. et al. | 2005
- 094115
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The merits of the frozen-density embedding scheme to model solvatochromic shiftsNeugebauer, Johannes / Louwerse, Manuel J. / Baerends, Evert Jan / Wesolowski, Tomasz A. et al. | 2005
- 094116
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Describing static correlation in bond dissociation by Kohn–Sham density functional theoryFuchs, M. / Niquet, Y.-M. / Gonze, X. / Burke, K. et al. | 2005
- 094301
-
Experiments and quantum-chemical calculations on Rydberg states of H2CS in the region 5.6–9.5 eVChiang, Su-Yu / Lin, I-Feng et al. | 2005
- 094302
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Excited-state decay of hydrocarbon radicals, investigated by femtosecond time-resolved photoionization: Ethyl, propargyl, and benzylZierhut, Matthias / Noller, Bastian / Schultz, Thomas / Fischer, Ingo et al. | 2005
- 094303
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Structures of [(CO2)n(H2O)m]− (n=1–4, m=1,2) cluster anions. I. Infrared photodissociation spectroscopyMuraoka, Azusa / Inokuchi, Yoshiya / Nishi, Nobuyuki / Nagata, Takashi et al. | 2005
- 094304
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The singlet electronic ground state isomers of dialuminum monoxide: AlOAl, AlAlO, and the transition state connecting themTurney, Justin M. / Sari, Levent / Yamaguchi, Yukio / Schaefer, Henry F. et al. | 2005
- 094305
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Electronic decay following ionization of aqueous Li+ microsolvation clustersMu¨ller, Imke B. / Cederbaum, Lorenz S. et al. | 2005
- 094306
-
Revision of the second ionization energy of tolueneRoithova´, Jana / Schro¨der, Detlef / Loos, Jessica / Schwarz, Helmut / Jankowiak, Hans-Christian / Berger, Robert / Thissen, Roland / Dutuit, Odile et al. | 2005
- 94307
-
Interaction of NH(X3S-) with He: Potential energy surface, bound states, and collisional Zeeman relaxationCybulski, H. et al. | 2005
- 094307
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Interaction of NH(X 3Σ−) with He: Potential energy surface, bound states, and collisional Zeeman relaxationCybulski, H. / Krems, R. V. / Sadeghpour, H. R. / Dalgarno, A. / Kłos, J. / Groenenboom, G. C. / van der Avoird, A. / Zgid, D. / Chałasin´ski, G. et al. | 2005
- 094308
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Parallel temperatures in supersonic beams: Ultracooling of light atoms seeded in a heavier carrier gasMiffre, A. / Jacquey, M. / Bu¨chner, M. / Tre´nec, G. / Vigue´, J. et al. | 2005
- 094309
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A comparative study for elastic electron collisions on the isoelectronic CNN, NCN, and CCO radicalsMichelin, S. E. / Oliveira, H. L. / Kroin, T. / Soares, L. S. S. / Veiteinheimer, E. / Luz, C. A. R. / Lima, M. F. / Fujimoto, M. M. / Lee, M.-T. et al. | 2005
- 094310
-
Structure and energetics of small gold nanoclusters and their positive ionsWalker, A. V. et al. | 2005
- 094311
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Photoisomerization of azobenzene from first-principles constrained density-functional calculationsTiago, Murilo L. / Ismail-Beigi, Sohrab / Louie, Steven G. et al. | 2005
- 094312
-
Anion and cation-yield spectroscopy of core-excited SF6Piancastelli, M. N. / Stolte, W. C. / Guillemin, R. / Wolska, A. / Yu, S.-W. / Sant’Anna, M. M. / Lindle, D. W. et al. | 2005
- 094313
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Structures of Mo2Oy− and Mo2Oy (y=2, 3, and 4) studied by anion photoelectron spectroscopy and density functional theory calculationsYoder, Bruce L. / Maze, Joshua T. / Raghavachari, Krishnan / Jarrold, Caroline Chick et al. | 2005
- 094314
-
Small para-hydrogen clusters doped with carbon monoxide: Quantum Monte Carlo simulations and observed infrared spectraMoroni, S. / Botti, M. / De Palo, S. / McKellar, A. R. W. et al. | 2005
- 094315
-
Mutual orientation of two C60 molecules: An ab initio studyTournus, Florent / Charlier, Jean-Christophe / Me´linon, Patrice et al. | 2005
- 094316
-
Quantum transition state theory for the full three-dimensional H+H2 reactionZheng, Yujun et al. | 2005
- 094317
-
The effect of zero-point energy differences on the isotope dependence of the formation of ozone: A classical trajectory studySchinke, Reinhard / Fleurat-Lessard, Paul et al. | 2005
- 094318
-
Fragmentation dynamics of H2S following S 2p photoexcitationGuillemin, R. / Stolte, W. C. / Dang, L. T. N. / Yu, S.-W. / Lindle, D. W. et al. | 2005
- 094319
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The principles of infrared-x-ray pump-probe spectroscopy. Applications on proton transfer in core-ionized water dimersFelici´ssimo, V. C. / Guimara˜es, F. F. / Gel’mukhanov, F. / Cesar, A. / A˚gren, H. et al. | 2005
- 094320
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Infrared overtone spectroscopy and unimolecular decay dynamics of peroxynitrous acidKonen, Ian M. / Pollack, Ilana B. / Li, Eunice X. J. / Lester, Marsha I. / Varner, Mychel E. / Stanton, John F. et al. | 2005
- 094321
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Photoelectron spectroscopy of fullerene dianions C762−, C782−, and C842−Ehrler, Oli T. / Furche, Filipp / Weber, J. Mathias / Kappes, Manfred M. et al. | 2005
- 094322
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Approaching the basis set limit for transition metal compounds with highly polar bonds: A benchmark coupled-cluster study of the ScF3 and FeF3 molecular structures and spectraSolomonik, Victor G. / Stanton, John F. / Boggs, James E. et al. | 2005
- 094501
-
Density functional theory based molecular-dynamics study of aqueous fluoride solvationHeuft, J. M. / Meijer, E. J. et al. | 2005
- 094502
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Diffusion coefficient of ionic solvation shell moleculesMasia, Marco / Rey, Rossend et al. | 2005
- 094503
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Stress anisotropy induced by periodic boundary conditionsGonza´lez-Melchor, Minerva / Orea, Pedro / Lo´pez-Lemus, Jorge / Bresme, Fernando / Alejandre, Jose´ et al. | 2005
- 094504
-
Simulations of proton order and disorder in ice IhRick, Steven W. et al. | 2005
- 094505
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Structural evolution of aqueous NaCl solutions dissolved in supercritical carbon dioxide under isobaric heating by mid and near infrared spectroscopyOparin, R. / Tassaing, T. / Danten, Y. / Besnard, M. et al. | 2005
- 094506
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Microstructure of inhomogeneous polyatomic mixtures from a density functional formalism for atomic mixturesTripathi, Sandeep / Chapman, Walter G. et al. | 2005
- 094507
-
A simple model of entropy relaxation for explaining effective activation energy behavior below the glass transition temperatureBisquert, Juan / Henn, Franc¸ois / Giuntini, Jean-Charles et al. | 2005
- 094508
-
Application of the Wolf damped Coulomb method to simulations of SiCMa, Y. / Garofalini, S. H. et al. | 2005
- 094509
-
Hydrophobic effects on partial molar volumeImai, Takashi / Hirata, Fumio et al. | 2005
- 094510
-
New spectroscopic method for aqueous solutions: Raman ξ-function dispersion for NaClO4 in waterWalrafen, George E. et al. | 2005
- 94510
-
New spectroscopic method for aqueous solutions: Raman x-function dispersion for NaClO4 in waterWalrafen, George E. et al. | 2005
- 094511
-
Incorporating variable dielectric environments into the generalized Born modelSigalov, Grigori / Scheffel, Peter / Onufriev, Alexey et al. | 2005
- 094512
-
Homogeneous nucleation of n-propanol, n-butanol, and n-pentanol in a supersonic nozzleGharibeh, Murad / Kim, Yoojeong / Dieregsweiler, Uta / Wyslouzil, Barbara E. / Ghosh, David / Strey, Reinhard et al. | 2005
- 094701
-
Absolute vibrational and electronic cross sections for low-energy electron (2–12 eV) scattering from condensed pyrimidineLevesque, P. L. / Michaud, M. / Sanche, L. et al. | 2005
- 094702
-
Restricted orientational motion of nitroxides in molecular glasses: Direct estimation of the motional time scale basing on the comparative study of primary and stimulated electron spin echo decaysDzuba, S. A. / Kirilina, E. P. / Salnikov, E. S. / Kulik, L. V. et al. | 2005
- 094703
-
Two-dimensional connective nanostructures of electrodeposited Zn on Au (111) induced by spinodal decompositionDogel, J. / Tsekov, R. / Freyland, W. et al. | 2005
- 094704
-
Water adsorption in disordered mesoporous silica (Vycor) at 300 K and 650 K: A Grand Canonical Monte Carlo simulation study of hysteresisPuibasset, Joe¨l / Pellenq, Roland J.-M. et al. | 2005
- 094705
-
Detailed characterization of (3×3) iodine adlayer on Pt(111) by unequal-sphere packing modelTkatchenko, Alexandre / Batina, Nikola et al. | 2005
- 94705
-
Detailed characterization of (3x3) iodine adlayer on Pt(111) by unequal-sphere packing modelTkatchenko, Alexandre et al. | 2005
- 094706
-
Role of molecular orbitals of the benzene in electronic nanodevicesChoi, Young Cheol / Kim, Woo Youn / Park, Kee-Su / Tarakeshwar, P. / Kim, Kwang S. / Kim, Tae-Suk / Lee, Jin Yong et al. | 2005
- 094707
-
Flow curves of dense colloidal dispersions: Schematic model analysis of the shear-dependent viscosity near the colloidal glass transitionFuchs, Matthias / Ballauff, Matthias et al. | 2005
- 094708
-
The structure, energetics, and nature of the chemical bonding of phenylthiol adsorbed on the Au(111) surface: Implications for density-functional calculations of molecular-electronic conductionBilic´, Ante / Reimers, Jeffrey R. / Hush, Noel S. et al. | 2005
- 094709
-
Solid/solid phase transitions in confined thin films: A zero temperature approachBock, H. / Gubbins, K. E. / Ayappa, K. G. et al. | 2005
- 094710
-
Cosurfactant and cosolvent effects on surfactant self-assembly in supercritical carbon dioxideChennamsetty, Naresh / Bock, Henry / Scanu, Lauriane F. / Siperstein, Flor R. / Gubbins, Keith E. et al. | 2005
- 094711
-
Survival and relaxation time, pore size distribution moments, and viscous permeability in random unidirectional fiber structuresTomadakis, Manolis M. / Robertson, Teri J. et al. | 2005
- 094712
-
Control of particle assisted wetting by an external magnetic fieldTierno, Pietro / Goedel, Werner A. et al. | 2005
- 94713
-
Nonequilibrium energy dissipation at the interface of sliding model hydroxylated a-alumina surfacesMazyar, Oleg A. et al. | 2005
- 094713
-
Nonequilibrium energy dissipation at the interface of sliding model hydroxylated α-alumina surfacesMazyar, Oleg A. / Xie, Hongwei / Hase, William L. et al. | 2005
- 094714
-
General calculation of 4f-5d transition rates for rare-earth ions using many-body perturbation theoryDuan, Chang-Kui / Reid, Michael F. et al. | 2005
- 094715
-
Fractal dimensions of silica gels generated using reactive molecular dynamics simulationsBhattacharya, Sudin / Kieffer, John et al. | 2005
- 094716
-
Pressure dependent study of the solid-solid phase change in 38-atom Lennard-Jones clusterSabo, Dubravko / Freeman, David L. / Doll, J. D. et al. | 2005
- 094717
-
Stripes of partially fluorinated alkyl chains: Dipolar Langmuir monolayersSchneider, Matthias F. / Andelman, David / Tanaka, Motomu et al. | 2005
- 094718
-
A molecular dynamics simulation of the adsorption of water molecules surrounding an Au nanoparticleJu, Shin-Pon et al. | 2005
- 094719
-
Effect of displacement and distortion of potential energy surfaces and overlapping resonances of electronic transitions on surface-enhanced Raman scattering: Models and ab initio theoretical calculationLee, M. T. / Wu, D. Y. / Tian, Z. Q. / Lin, S. H. et al. | 2005
- 094901
-
A molecular dynamics study on universal properties of polymer chains in different solvent qualities. Part I. A review of linear chain propertiesSteinhauser, Martin Oliver et al. | 2005
- 094902
-
Lattice-Boltzmann simulations of the dynamics of polymer solutions in periodic and confined geometriesBerk Usta, O. / Ladd, Anthony J. C. / Butler, Jason E. et al. | 2005
- 094903
-
Exciton migration in a polythiophene: Probing the spatial and energy domain by line-dipole Fo¨rster-type energy transferWestenhoff, Sebastian / Daniel, Cle´ment / Friend, Richard H. / Silva, Carlos / Sundstro¨m, Villy / Yartsev, Arkady et al. | 2005
- 94903
-
Exciton migration in a polythiophene: Probing the spatial and energy domain by line-dipole Förster-type energy transferWestenhoff, Sebastian et al. | 2005
- 094904
-
Dynamics and scaling of polymers in a dilute solution: Analytical treatment in two and higher dimensionsPunkkinen, O. / Falck, E. / Vattulainen, I. / Ala-Nissila, T. et al. | 2005
- 094905
-
Theoretical study of intramolecular interaction energies during dynamics simulations of oligopeptides by the fragment molecular orbital-Hamiltonian algorithm methodIshimoto, Takayoshi / Tokiwa, Hiroaki / Teramae, Hiroyuki / Nagashima, Umpei et al. | 2005
- 094906
-
The effect of density on the properties of short chain fluidsPorter, J. A. / Lipson, J. E. G. et al. | 2005
- 094907
-
Localization of a multiblock copolymer at a selective interface: Scaling predictions and Monte Carlo verificationCorsi, Andrea / Milchev, Andrey / Rostiashvili, Vakhtang G. / Vilgis, Thomas A. et al. | 2005
- 094908
-
Dynamic properties of microemulsions modified with homopolymers and diblock copolymers: The determination of bending moduli and renormalization effectsHolderer, Olaf / Frielinghaus, Henrich / Byelov, Dmytro / Monkenbusch, Michael / Allgaier, Ju¨rgen / Richter, Dieter et al. | 2005
- 094909
-
Statistical thermodynamics for chain molecules with simple RNA tertiary contactsKopeikin, Zoia / Chen, Shi-Jie et al. | 2005
- 094910
-
Integral equation theory for two-dimensional polymer meltsYethiraj, Arun / Sung, Bong June / Lado, Fred et al. | 2005
- 094911
-
Titration of hydrophobic polyelectrolytes using Monte Carlo simulationsUlrich, Serge / Laguecir, Abohachem / Stoll, Serge et al. | 2005
- 094912
-
Phase behavior and interfacial properties of nonadditive mixtures of Onsager rodsShundyak, Kostya / van Roij, Rene´ / van der Schoot, Paul et al. | 2005
- 096101
-
Charge-transfer Zn-porphyrin derivatives with very large two-photon absorption cross sections at 1.3–1.5 μm fundamental wavelengthsLuo, Yi / Rubio-Pons, Oscar / Guo, Jing-Dong / A˚gren, Hans et al. | 2005
- 96101
-
Charge-transfer Zn-porphyrin derivatives with very large two-photon absorption cross sections at 1.3-1.5 (micro)m fundamental wavelengthsLuo, Yi et al. | 2005
- 097101
-
Comment on “Silver nanoparticle array structures that produce remarkably narrow plasmon line shapes” [J. Chem. Phys. 120, 10871 (2004)]Markel, Vadim A. et al. | 2005
- 097102
-
Response to “Comment on ‘Silver nanoparticle array structures that produce remarkable narrow plasmon line shapes’ ” [J. Chem. Phys. 120, 10871 (2004)]Zou, Shengli / Schatz, George C. et al. | 2005
- 099901
-
Erratum: Electronic properties of silole-based organic semiconductors [J. Chem. Phys. 121, 9031 (2004)]Risko, C. / Kushto, G. P. / Kafafi, Z. H. / Bre´das, J. L. et al. | 2005