Computational Chemistry
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- 2008
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Mark
Simple N UF3 and P UF3 molecules with triple bonds to uranium
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- Contribution to journal › Article
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Prediction of Activation Energies for Aromatic Oxidation by Cytochrome P450
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(50). p.13058-13065(
- Contribution to journal › Article
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Mark
Effect of covalent links on the structure, spectra, and redox properties of myeloperoxidase - A density functional study.
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- Contribution to journal › Article
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The ozone ring closure as a test for multi-state multi-configurational second order perturbation theory (MS-CASPT2)
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- Contribution to journal › Article
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QM/MM-PBSA method to estimate free energies for reactions in proteins
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- Contribution to journal › Article
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Not Innocent: Verdict from Ab Initio Multiconfigurational Second-Order Perturbation Theory on the Electronic Structure of Chloroiron Corrole
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- Contribution to journal › Article
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Mark
Proceedings of the 7th Liquid Matter Conference (Lund, Sweden, 27 June-1 July 2008) PREFACE
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- Contribution to journal › Debate/Note/Editorial
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New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3
2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(45). p.11431-11435(
- Contribution to journal › Article
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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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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