1 – 30 of 30
- show: 250
- |
- sort: year (new to old)
Close
Embed this list
<iframe src=" "
width=" "
height=" "
allowtransparency="true"
frameborder="0">
</iframe>
- 2021
-
Mark
Deep learning for inverse problems in quantum mechanics
(
- Contribution to journal › Article
- 2018
-
Mark
Influence of the protein and DFT method on the broken-symmetry and spin states in nitroge
(
- Contribution to journal › Article
-
Mark
Uncontracted basis sets for ab initio calculations of muonic atoms and molecules
(
- Contribution to journal › Article
- 2014
-
Mark
Analytical Gradients of the Second-Order Moller-Plesset Energy Using Cholesky Decompositions
(
- Contribution to journal › Article
- 2013
-
Mark
Emerging Polymorphism in Nanostructured TiO2: Quantum Chemical Comparison of Anatase, Rutile, and Brookite Clusters
(
- Contribution to journal › Article
-
Mark
Theoretical EXAFS studies of a model of the oxygen-evolving complex of photosystem II obtained with the quantum cluster approach
(
- Contribution to journal › Article
- 2012
-
Mark
Transferability of conformational dependent charges from protein simulations
(
- Contribution to journal › Article
-
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
-
Mark
The CCSD(T) Model With Cholesky Decomposition of Orbital Energy Denominators
(
- Contribution to journal › Article
- 2009
-
Mark
The Charge Capacitance of the Chemical Bond: Application to Bonds Containing Metals
(
- Contribution to journal › Article
-
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
-
Mark
Improvement of the NEMO Potential by Inclusion of Intramolecular Polarization
(
- Contribution to journal › Article
- 2006
-
Mark
Excited state properties of the chromophore of the asFP595 chromoprotein: 2D and 3D theoretical analyses
(
- Contribution to journal › Article
-
Mark
DFT Modeling of Bare and Dye-sensitized TiO2 Nanocrystals
(
- Contribution to journal › Article
- 2005
-
Mark
Correlation and spin polarization in quantum dots: Local spin density functional theory revisited
(
- Contribution to journal › Article
-
Mark
Variational energy functionals of the Green function tested on molecules
(
- Contribution to journal › Article
-
Mark
Theoretical study of structure of catalytic copper site in nitrite reductase
(
- Contribution to journal › Article
- 2004
-
Mark
2MOLCAS as a development platform for quantum chemistry software
(
- Contribution to journal › Article
- 2002
-
Mark
Quantum-chemical prediction of the adsorption conformations and dynamics at HCOOH covered ZnO(10-10)
(
- Contribution to journal › Article
- 2001
-
Mark
Structure, strain, and reorganization energy of blue copper models in the protein
(
- Contribution to journal › Article
- 1998
-
Mark
Periodic INDO Calculations of Organic Adsorbates on a TiO2 Surface
(
- Contribution to journal › Article
- 1995
-
Mark
On the gradient expansion of the exchange energy within linear-response theory and beyond
(
- Contribution to journal › Article
-
Mark
Electron correlation: keeping close to an orbital description
(
- Contribution to journal › Article
- 1994
-
Mark
The coordination chemistry of the catalytic zinc ion in alcohol dehydrogenase studied by ab initio quantum chemical calculations
(
- Contribution to journal › Article
-
Mark
Quantum chemical calculation of nickel and copper atomic valencies in crystalline oxides
(
- Contribution to journal › Article
- 1993
-
Mark
Complex scaling and self adjoint dilations
(
- Contribution to journal › Article
-
Mark
Resonances and irreversibility for Schroedinger evolution
(
- Contribution to journal › Article
- 1987
-
Mark
Multiphoton ionization of many‐electron atoms
(
- Contribution to journal › Article