Computational Chemistry
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- 2007
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Mark
Accurate metal-site structures in proteins obtained by combining experimental data and quantum chemistry
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- Contribution to journal › Scientific review
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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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Mark
General transition-state force field for cytochrome p450 Hydroxylation
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- Contribution to journal › Article
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Mark
Performance of density functionals for first row transition metal systems
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- Contribution to journal › Article
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Mark
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
Basic statistics and variational concepts behind the reverse Monte Carlo technique
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- Contribution to journal › Article
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Mark
Ab initio characterization of C-5
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- Contribution to journal › Article