Computational Chemistry
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- 2007
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Mark
Simulations and density functional calculations of surface forces in the presence of semiflexible polymers
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- Contribution to journal › Article
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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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A QM/MM investigation of the activation and catalytic mechanism of Fe-only hydrogenases
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- Contribution to journal › Article
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Mark
Many-body polarization, a cause of asymmetric solvation of ions and quadrupoles
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- Contribution to journal › Article
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Mark
Implications of a high dielectric constant in proteins
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- Contribution to journal › Article
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Mark
Infrared spectrum and bonding in uranium methylidene dihydride, CH2=UH2
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- Contribution to journal › Article
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Mark
General transition-state force field for cytochrome p450 Hydroxylation
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- Contribution to journal › Article
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Vibrational and thermal effects on the dipole polarizability of methane and carbon tetrachloride from vibrational structure calculations
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- Contribution to journal › Article
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Performance of density functionals for first row transition metal systems
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- Contribution to journal › Article
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Spin-orbit ab initio investigation of the ultraviolet photolysis of diiodomethane
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- Contribution to journal › Article