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- 2021
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Mark
Deep learning for inverse problems in quantum mechanics
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- Contribution to journal › Article
- 2018
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Mark
Influence of the protein and DFT method on the broken-symmetry and spin states in nitroge
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- Contribution to journal › Article
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Mark
Uncontracted basis sets for ab initio calculations of muonic atoms and molecules
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- Contribution to journal › Article
- 2014
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Mark
Analytical Gradients of the Second-Order Moller-Plesset Energy Using Cholesky Decompositions
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- Contribution to journal › Article
- 2013
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Mark
Theoretical EXAFS studies of a model of the oxygen-evolving complex of photosystem II obtained with the quantum cluster approach
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- Contribution to journal › Article
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Mark
Emerging Polymorphism in Nanostructured TiO2: Quantum Chemical Comparison of Anatase, Rutile, and Brookite Clusters
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- Contribution to journal › Article
- 2012
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Mark
Transferability of conformational dependent charges from protein simulations
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- Contribution to journal › Article
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Mark
Computational study of the catalytic effect of platinum on the decomposition of DNT
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- Contribution to journal › Article
- 2011
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Mark
How to Select Active Space for Multiconfigurational Quantum Chemistry?
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- Contribution to journal › Article
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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
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- Contribution to journal › Article
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Mark
The CCSD(T) Model With Cholesky Decomposition of Orbital Energy Denominators
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- Contribution to journal › Article
- 2009
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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
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- Contribution to journal › Article
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Mark
The Charge Capacitance of the Chemical Bond: Application to Bonds Containing Metals
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- Contribution to journal › Article
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Mark
Improvement of the NEMO Potential by Inclusion of Intramolecular Polarization
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- Contribution to journal › Article
- 2006
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Mark
Excited state properties of the chromophore of the asFP595 chromoprotein: 2D and 3D theoretical analyses
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- Contribution to journal › Article