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- 2008
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Mark
Embedding fragment ab initio model potentials in CASSCF/CASPT2 calculations of doped solids: Implementation and applications
(
- Contribution to journal › Article
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Sulfoxide, sulfur, and nitrogen oxidation and dealkylation by cytochrome P450
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- Contribution to journal › Article
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Mark
Transition-state docking of flunitrazepam and progesterone in cytochrome P450
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- Contribution to journal › Article
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Accurate ab initio density fitting for multiconfigurational self-consistent field methods.
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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
FAUNUS: An object oriented framework for molecular simulation
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- Contribution to journal › Article
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A theoretical study of the binding and electronic spectrum of the Mo-2 molecule
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- Contribution to journal › Article
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A combined theoretical and experimental study of simple terminal group 6 nitride and phosphide N MX3 and P MX3 molecules
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(35). p.8030-8037(
- Contribution to journal › Article
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Mark
An intramolecular induction correction model of the molecular dipole moment.
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- Contribution to journal › Article
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Mark
Vibrational Contributions to Indirect Spin-Spin Coupling Constants Calculated via Variational Anharmonic Approaches.
(
- Contribution to journal › Article