FA
| Title | Published in | Access level | OA Policy | Year | Views | Downloads | |
|---|---|---|---|---|---|---|---|
| OpenMolcas: From Source Code to Insight | Journal of chemical theory and computation |  | 2019 | 53 | 0 | ||
| First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order | The Journal of chemical physics |  | 2016 | 579 | 351 | ||
| Homogeneity properties of the embedding potential in frozen-density embedding theory | Molecular physics | | 2016 | 643 | 0 | ||
| Orthogonality of embedded wave functions for different states in frozen-density embedding theory | The Journal of chemical physics | | 2015 | 659 | 404 | ||
| SplitGAS Method for Strong Correlation and the Challenging Case of Cr2 | Journal of chemical theory and computation | | 2013 | 649 | 0 | ||
| Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6]2+ (M = Fe, Co) | Journal of chemical theory and computation | | 2012 | 771 | 0 | ||
| Strong correlation treated via effective hamiltonians and perturbation theory | The Journal of chemical physics | | 2011 | 663 | 0 | ||
| Self-consistency in frozen-density embedding theory based calculations | The Journal of chemical physics | | 2011 | 653 | 0 | ||
| On the Analysis of the Cr-Cr Multiple Bond in Several Classes of Dichromium Compounds | Inorganic chemistry | | 2010 | 819 | 0 | ||
| The cis-[RuII(bpy)2(H2O)2]2+ Water-Oxidation Catalyst Revisited | Angewandte Chemie | | 2010 | 815 | 0 | ||
| Systematic truncation of the virtual space in multiconfigurational perturbation theory | The Journal of chemical physics | | 2009 | 769 | 532 | ||
| Generating CuII-Oxyl/CuIII-Oxo Species from CuI- α-Ketocarboxylate Complexes and O2: In silico studies on ligand effects and C-H-activation reactivity | Chemistry | | 2009 | 759 | 410 | ||
| Atomic Cholesky decompositions: a route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency | The Journal of chemical physics | | 2009 | 659 | 662 | ||
| What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2 with a Cu(I)-α-Ketocarboxylate | Journal of chemical theory and computation | | 2009 | 611 | 461 | ||
| Bond Length and Bond Order in One of the Shortest Cr-Cr Bonds | Inorganic chemistry | | 2008 | 764 | 468 |
