Computational Chemistry
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- 2008
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Mark
The Influence of X-Rays on the Structural Studies of Peroxide-Derived Myoglobin Intermediates
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- Contribution to journal › Scientific review
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Mark
On the performance of quantum chemical methods to predict solvatochromic effects: The case of acrolein in aqueous solution.
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- Contribution to journal › Article
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Exact density functional theory for ideal polymer fluids with nearest neighbor bonding constraints
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- Contribution to journal › Article
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Mark
Weak- and strong-coupling electrostatic interactions between asymmetrically charged planar surfaces
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- Contribution to journal › Article
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Mark
Proton transfer at metal sites in proteins studied by quantum mechanical free-energy perturbations
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- Contribution to journal › Article
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Mark
On the accuracy of density functional theory to predict shifts in nuclear magnetic resonance shielding constants due to hydrogen bonding
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- Contribution to journal › Article
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Mark
A virtual vibrational self-consistent-field method for efficient calculation of molecular vibrational partition functions and thermal effects on molecular properties.
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- Contribution to journal › Article
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Mark
Density functional theory for polymer fluids with molecular weight polydispersity
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- Contribution to journal › Article
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Mark
Cholesky decomposition-based multiconfiguration second-order perturbation theory (CD-CASPT2): Application to the spin-state energetics of Co-III(diiminato)(NPh)
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- Contribution to journal › Article
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Mark
Sulfoxide, sulfur, and nitrogen oxidation and dealkylation by cytochrome P450
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- Contribution to journal › Article