Molecular dynamics

Results: 1160



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171

Section 4 Molecular Rotation and Vibration Chapter 13 Treating the full internal nuclear-motion dynamics of a polyatomic molecule is complicated. It is conventional to examine the rotational movement of a hypothetical "r

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Source URL: simons.hec.utah.edu

Language: English - Date: 2008-08-05 11:03:08
    172Chemistry / Nature / Computational chemistry / Molecular modelling / Chemical bonding / Theoretical chemistry / Medicinal chemistry / Molecular dynamics / Drug design / Hydrogen bond / Solvent models / Ligand

    MGMS and RSC MMG Young Modellers’ Forum 2015 PROGRAMME & ABSTRACTS Programme of Oral Presentations 9.15 – – 10.00

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    Source URL: www.mgms.org

    Language: English - Date: 2015-11-19 13:54:20
    173

    Materials Physics and Mechanics363 Received: July 27, 2015 MOLECULAR DYNAMICS STUDY OF THE THERMAL STABILITY OF Ni3Al NANONEEDLES

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    Source URL: www.ipme.ru

    Language: English - Date: 2015-12-11 03:15:39
      174Fluid dynamics / Aerodynamics / Transport phenomena / Dimensionless numbers / Colloidal chemistry / Turbulence / Stokes number / NavierStokes equations / Flow measurement / Molecular diffusion / Settling / Reynolds number

      PHYSICS OF FLUIDS 23, Neutrally buoyant particle dynamics in fluid flows: Comparison of experiments with Lagrangian stochastic models Themistoklis P. Sapsis,1,a) Nicholas T. Ouellette,2,b)Jerry P. Gollub,3

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      Source URL: georgehaller.com

      Language: English - Date: 2015-06-08 09:43:28
      175Chemistry / Computational chemistry / Computational science / Constraint algorithm / Molecular dynamics

      THE JOURNAL OF CHEMICAL PHYSICS 126, 046101 共2007兲 A common, avoidable source of error in molecular dynamics integrators Ross A. Lippert, Kevin J. Bowers, Ron O. Dror, Michael P. Eastwood, Brent A. Gregersen, John L

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      Source URL: www.deshawresearch.com

      Language: English - Date: 2010-09-27 16:06:44
      176Software / Application software / Scientific modeling / Computational science / Virtual reality / Alternatives to animal testing / Computer simulation / Simulation / Molecular dynamics / Scientific modelling / ROOT

      Microsoft Word - 2-Damer-Bruce-Phd-thesis-appendices-FINAL.doc

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      Source URL: www.damer.com

      Language: English - Date: 2015-12-14 01:33:05
      177Chemistry / Physics / Nature / Molecular modelling / Computational chemistry / Elementary particles / Leptons / Computational physics / Molecular dynamics / Particle Mesh / Electron / Force field

      THE JOURNAL OF CHEMICAL PHYSICS 124, 184109 共2006兲 The midpoint method for parallelization of particle simulations Kevin J. Bowers and Ron O. Dror D. E. Shaw Research, LLC, 39th Floor, Tower 45, 120 West 45th Street

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      Source URL: www.deshawresearch.com

      Language: English - Date: 2010-09-27 16:06:45
      178Computing / Chemistry / Parallel computing / Theoretical chemistry / Computational chemistry / Molecular dynamics / Molecular modelling / Scientific modeling / Benchmark / Multi-core processor / Desmond

      DESRES/TRDesmond Performance on a Cluster of Multicore Processors Edmond Chow, 1 Charles A. Rendleman,1 Kevin J. Bowers,1 Ron O. Dror,1 Douglas H. Hughes,1 Justin Gullingsrud,1 Federico D. Sacerdoti,1 and Davi

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      Source URL: www.deshawresearch.com

      Language: English - Date: 2010-09-27 16:06:44
      179Digital signal processing / Mathematical analysis / Parallel computing / Mathematics / Fast Fourier transform / OpenAtom / Charm++ / Integral / Coordinate system / Computer programming

      OpenAtom: Scalable Ab-Initio Molecular Dynamics with Diverse Capability Nikhil Jain† , Eric Bohm† , Eric Mikida† , Subhasish Mandal§ , Minjung Kim§ , Prateek Jindal† , Qi Li? , Sohrab Ismail-Beigi§ , Glenn J.

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      Source URL: charm.cs.illinois.edu

      Language: English - Date: 2016-03-06 18:26:24
      180Chemistry / Matter / Nanomaterials / Monolayers / Emerging technologies / Graphene / Potential applications of graphene / Polymers / Molecular dynamics / Poly / Atom-transfer radical-polymerization / Graphene production techniques

      January 19, 2016 Volume 5, Issue 1 PagesAbout the Cover: Detailed, all-atom molecular dynamics simulation showing typical conformations of adsorbed Py-PMMA-Py chains on graphene sheets: loops (blue), bridges (red)

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      Source URL: www.iceht.forth.gr

      Language: English
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