Computational Chemistry
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- 2008
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Mark
Inclusion of the quadrupole moment when describing polarization. The effect of the dipole-quadrupole polarizability.
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- Contribution to journal › Article
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Mark
Solvent effects on zero-point vibrational corrections to optical rotations and nuclear magnetic resonance shielding constants
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- Contribution to journal › Article
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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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Mark
Accurate ab initio density fitting for multiconfigurational self-consistent field methods.
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- Contribution to journal › Article
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Mark
Ab initio investigation on the chemical origin of the firefly bioluminescence
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- Contribution to journal › Article
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Mark
Induction correction model for rotation of two or three dihedral angles.
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- Contribution to journal › Article
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Mark
Specific ion binding to nonpolar surface patches of proteins
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- Contribution to specialist publication or newspaper › Specialist publication article
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Mark
Variation of polarizability in the [4n+2] annulene series: from [22]- to [66]-annulene
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- Contribution to journal › Article
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Mark
A Synthetic Analogue of Rieske-Type [2Fe-2S] Clusters
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- Contribution to journal › Article
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Mark
Like-charge attraction in a slit system: pressure components for the primitive model and molecular solvent simulations
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- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding