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Force field / Computational chemistry / Molecular dynamics / Carbon nanotube / Crystal / Bond length / Chemical element / Carbon / William Andrew Goddard III / Chemistry / Molecular modelling / ReaxFF


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Document Date: 2005-02-11 20:34:05


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File Size: 497,60 KB

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City

Pasadena / Washington / DC / Tutein / Portland / /

Company

Marks N. A. / Gould / IBM / ChevronTexaco / General Motors / Cusbenzene CoCH3 Co / Schrodinger Inc. / Ni and Co / Cu Co / Asahi Kasei / /

Currency

USD / /

Facility

California Institute of Technology / Beckman Institute / /

IndustryTerm

metal-carbon interactions / chemical systems / metal-metal bond dissociation parameters / energy conservation / lowest energy spin state / search optimization technique / metal catalytic chemistry / energy profiles / conjugated systems / metal/hydrocarbon complexes / energy barriers / metal catalysis / overall system energy / reaction products / metal-hydrocarbon / metal clusters / ground-state systems / metal atoms / quantum chemical description / metal catalyst / reactant products / complicated chemical systems / energy / metal / chemical reactions / transition metal catalysts / partial energy terms / metal catalytic processes / relative energy / metal catalysts / methyl / high-energy / computational tractable tool / transition metal / lower metal concentration / energy determination / reduced metal-carbon reaction rates / chemical bonds / energy terms / partial energy contribution / larger systems / /

Organization

California Institute of Technology / National Institute of Health / A. Goddard III* Materials and Process Simulation Center / National Science Foundation / Cornell / American Chemical Society / Beckman Institute / /

Person

Curtis / V / Kevin D. Nielson / Adri C. T. van Duin / Jonas Oxgaard / Bedrov / Mann / William A. Goddard III / Hariharan / Wei-Qiao Deng / /

Position

D. J. / A. D. J. / /

Product

ReaxFF / /

ProgrammingLanguage

DC / /

ProvinceOrState

Oregon / California / A. B. / /

PublishedMedium

Physica B / /

Technology

MRI / Simulation / /

URL

http /

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