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- 2013
-
Mark
Emerging Polymorphism in Nanostructured TiO2: Quantum Chemical Comparison of Anatase, Rutile, and Brookite Clusters
(
- Contribution to journal › Article
- 2012
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Mark
Transferability of conformational dependent charges from protein simulations
(
- Contribution to journal › Article
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Mark
Computational study of the catalytic effect of platinum on the decomposition of DNT
(
- Contribution to journal › Article
- 2011
-
Mark
How to Select Active Space for Multiconfigurational Quantum Chemistry?
(
- Contribution to journal › Article
-
Mark
Fast Generation of Broken-Symmetry States in a Large System Including Multiple Iron-Sulfur Assemblies: Investigation of QM/MM Energies, Clusters Charges, and Spin Populations
(
- Contribution to journal › Article
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Mark
The CCSD(T) Model With Cholesky Decomposition of Orbital Energy Denominators
(
- Contribution to journal › Article
- 2009
-
Mark
Role of Electronic Curve Crossing of Benzene S-1 State in the Photodissociation of Aryl Halides, Effect of Fluorination: RASSI-SO MS-CASPT2 Study
(
- Contribution to journal › Article
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Mark
The Charge Capacitance of the Chemical Bond: Application to Bonds Containing Metals
(
- Contribution to journal › Article
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Mark
Improvement of the NEMO Potential by Inclusion of Intramolecular Polarization
(
- Contribution to journal › Article
- 2006
-
Mark
DFT Modeling of Bare and Dye-sensitized TiO2 Nanocrystals
(
- Contribution to journal › Article