Computational Chemistry
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- 2007
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Mark
Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals
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- Contribution to journal › Article
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Structural insights into the active-ready form of [FeFe]-Hydrogenase and mechanistic details of its inhibition by carbon monoxide
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- Contribution to journal › Article
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A simple correlation-corrected theory of systems described by screened Coulomb interactions
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- Contribution to journal › Article
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Solvent effects on NMR isotropic shielding constants. A comparison between explicit polarizable discrete and continuum approaches
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(20). p.4199-4210(
- Contribution to journal › Article
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Mark
Planar or nonplanar: What is the structure of urea in aqueous solution?
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- Contribution to journal › Article
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Hydration of trimethylamine-N-oxide and of dimethyldodecylamine-N-oxide: An ab initio study
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- Contribution to journal › Article
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Coupled cluster calculations of interaction energies in benzene-fluorobenzene van der Waals complexes
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- Contribution to journal › Article
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Simulations of the absorption and fluorescence of indole in aqueous solution and at a nonpolar/polar interface
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(42). p.10468-10477(
- Contribution to journal › Article
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Mark
Agostic interaction in the methylidene metal dihydride complexes H2MCH2 (M = Y, Zr, Nb, Mo, Ru, Th, or U)
2007) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 111(28). p.6420-6424(
- Contribution to journal › Article
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Calculated reaction cycle of cytochrome c oxidase
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- Contribution to journal › Article