Isothermal-isobaric first-principles molecular-dynamics: application to polymorphism in liquids and amorphous materials (English)
- New search for: Morishita, T.
- New search for: Morishita, T.
In:
Molecular simulation
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33
, 1-2
; 5-12
;
2007
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ISSN:
- Article (Journal) / Print
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Title:Isothermal-isobaric first-principles molecular-dynamics: application to polymorphism in liquids and amorphous materials
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Contributors:Morishita, T. ( author )
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Published in:Molecular simulation ; 33, 1-2 ; 5-12
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Publisher:
- New search for: Gordon and Breach
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Place of publication:New York, NY [u.a.]
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Publication date:2007
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ISSN:
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ZDBID:
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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: 54.76 / 35.11 / 33.30 / 30.03
- Further information on Basic classification
- New search for: 770/3932
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Keywords:
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Source:
Table of contents – Volume 33, Issue 1-2
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.
- 1
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Guest Editorial: Nosé MemorialOkamoto, Yuko et al. | 2007
- 5
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Isothermal–isobaric first-principles molecular-dynamics: application to polymorphism in liquids and amorphous materialsMorishita, T. et al. | 2007
- 13
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Nosé–Hoover nonequilibrium dynamics and statistical mechanicsHoover, Wm. G. et al. | 2007
- 13
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Nose-Hoover nonequilibrium dynamics and statistical mechanicsHoover, Wn. G. et al. | 2007
- 21
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A thermostat for molecular dynamics of complex fluidsAllen, Michael P. / Schmid, Friederike et al. | 2007
- 27
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Multi-property fitting and parameterization of a coarse grained model for aqueous surfactantsShinoda, W. / DeVane, R. / Klein, M. L. et al. | 2007
- 37
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The phase diagram of the step-function system by molecular simulationsKataoka, Y. / Yamada, Y. et al. | 2007
- 47
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Generalized-ensemble algorithms for molecular dynamics simulationsItoh, Satoru G. / Okumura, Hisashi / Okamoto, Yuko et al. | 2007
- 57
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Charge localisation and hopping in DNABoero, M. / Gervasio, F. L. / Parrinello, M. et al. | 2007
- 61
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Surface tension and strength in SPAM (smooth particle applied mechanics)Hoover, Carol G. / Hoover, Wm. G. et al. | 2007
- 65
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Molecular dynamics simulations of structure-H hydrates formed with methane and 3,3-dimethylpentane or 2,2-dimethylpentaneMiyoshi, T. / Ohmura, R. / Yasuoka, K. et al. | 2007
- 71
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The Nosé thermostat for the pattern formation dynamicsTeramoto, T. et al. | 2007
- 77
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Ergodicity of the Nosé–Hoover methodWatanabe, H. / Kobayashi, Hiroto et al. | 2007
- 77
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Ergodicity of the Nose-Hoover methodWatanabe, H. / Kobayashi, H. et al. | 2007
- 83
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A new generalized-ensemble algorithm: multicanonical–multioverlap algorithmItoh, S. G. / Okamoto, Y. et al. | 2007
- 91
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Multibaric–multithermal molecular dynamics simulation: generalized Nosé–Poincaré–Andersen methodOkumura, Hisashi / Okamoto, Yuko et al. | 2007
- 91
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Multibaric-multithermal molecular dynamics simulation: generalized Nose-Poincare-Andersen methodOkumura, H. / Okamoto, Y. et al. | 2007
- 97
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Replica-exchange molecular dynamics simulation of diffracted X-ray trackingKawashima, Y. / Sasaki, Y. C. / Sugita, Y. / Yoda, T. / Okamoto, Y. et al. | 2007
- 103
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DNA deformability and hydration studied by molecular dynamics simulationYonetani, Y. / Kono, H. / Fujii, S. / Sarai, A. / Go, N. et al. | 2007
- 109
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Molecular dynamics simulation of time-irreversibility of stationary heat fluxMima, Toshiki / Yasuoka, Kenji / Nosé, Shuichi et al. | 2007
- 115
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Molecular dynamics simulation of micelle formation in amphiphilic solutionFujiwara, S. / Itoh, T. / Hashimoto, M. / Tamura, Y. et al. | 2007
- 121
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Molecular dynamics simulation of sputtering process of hydrogen and graphene sheetsNakamura, H. / Ito, A. et al. | 2007
- 127
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Structures of filled ice nanotubes inside carbon nanotubesTakaiwa, D. / Koga, K. / Tanaka, H. et al. | 2007
- 133
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Molecular dynamics—Monte Carlo hybrid simulation of thin film growth and void formation in electrodeposition processHiwatari, Yasuaki / Kaneko, Yutaka / Mikami, Takashi / Ohara, Katsuhiko / Asa, Fujio et al. | 2007
- 139
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Molecular understanding of dynamical properties of the vapor/ethanol-aqueous-solution interfaceAndoh, Y. / Yasuoka, K. et al. | 2007
- 147
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Statistical properties of granular gas under microgravity one-dimensional inelastic hard rod systemIsobe, M. / Ochiai, A. et al. | 2007
- 153
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Dielectric screening effects in molten AgI–AgBr systemMatsunaga, S. / Saito, M. / Koishi, T. / Tamaki, S. et al. | 2007
- 159
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GRcut: a modeling tool for nanoparticles including five-fold symmetriesOgawa, H. et al. | 2007
- 165
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Molecular dynamics calculations of solid C60 under high pressureKita, Y. / Okada, I. et al. | 2007
- 171
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Ab initio quantum mechanical/molecular mechanical molecular dynamics using multiple-time-scale approach and perturbation theoryShiga, Motoyuki / Tachikawa, Masanori et al. | 2007
- 185
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H / D isotope effect on the dihydrogen bond by ab initio path integral molecular dynamics simulationHayashi, A. / Shiga, M. / Tachikawa, M. et al. | 2007