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Theoretical chemistry / Ab initio quantum chemistry methods / Molecular physics / MNDO / Semi-empirical quantum chemistry method / Density functional theory / Molecular dynamics / Force field / NDDO / Chemistry / Computational chemistry / Molecular modelling


Document Date: 2014-11-10 05:44:33

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Gainesville / York / Ru / Athens / Stuttgart / Oslo / Lausanne / Pt / Minneapolis / Helsinki / Jerusalem / London / Mülheim / Ottawa / Lille / Brussels / Paris / /

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Engels / D17 / Vanadium / Suhm / highlevel / /

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United States / United Kingdom / /

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CHF / /

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Business Partnership / /

Facility

Chapel Hill / /

IndustryTerm

metal / computed free energy barrier / topical chemical problems / dinorbornyl chain / kinetic energy operator / homoleptic transition-metal carbonyl / improved parameterization tools / improved semiempirical quantum-chemical methods / conjugate gradient density matrix search / genetic algorithms / chemical shifts / high vibrational energy / potential energy surfaces / transition metal / transition metal compounds / homogeneous transition metal catalysis / desired addition product / gas phase / /

Person

M. N. Jagadeesh / V / Wei Wu / /

Position

Jahn-Teller / professor / static Jahn-Teller / /

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VB / /

Technology

X-ray / polymerization / spectroscopy / ATM / /

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