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Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 01/2012, Volume 2, Issue 1, pp. 43 - 62
The energy decomposition analysis (EDA) is a powerful method for a quantitative interpretation of chemical bonds in terms of three major expressions. The... 
BINUCLEAR COMPLEXES | CHEMICAL-BOND | QUANTUM CONTRIBUTIONS | METAL-LIGAND BOND | MATHEMATICAL & COMPUTATIONAL BIOLOGY | C-CL BONDS | DENSITY-FUNCTIONAL THEORY | OXIDATIVE ADDITION | TRANSITION-METALS | CHEMISTRY, MULTIDISCIPLINARY | PARTITIONING ANALYSIS | ACTIVATION STRAIN | Decomposition
Journal Article
Journal of Organometallic Chemistry, ISSN 0022-328X, 2011, Volume 696, Issue 18, pp. 2976 - 2984
Quantum chemical calculations using gradient-corrected DFT at the BP86/TZ2P+ level were carried out for the metal–dioxime complexes [M{RC(NOH)C(NO)R} ]with... 
Bonding analysis | Metal–dioxime complexes | DFT calculations | Metal-dioxime complexes
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 05/2018, Volume 8, Issue 3, pp. e1345 - n/a
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2011, Volume 115, Issue 45, pp. 12758 - 12768
Journal Article
Bulletin of the Chemical Society of Japan, ISSN 0009-2673, 01/2013, Volume 86, Issue 1, pp. 57 - 66
A comparative study of the DFT calculations with and without dispersion correction for the determination of the relative activation energy barriers and... 
Demand | Mathematical analysis | Barriers | Dispersions | Derivatives | Activation energy | Tuning | Marketing
Journal Article
Journal of Organometallic Chemistry, ISSN 0022-328X, 09/2011, Volume 696, Issue 18, p. 2976
Quantum chemical calculations using gradient-corrected DFT at the BP86/TZ2P+ level were carried out for the metal-dioxime complexes... 
Corticosteroids | Analysis | Palladium | Universities and colleges
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 11/2008, Volume 14, Issue 33, pp. 10227 - 10231
The analysis of the electronic structure of the inclusion complex He§adam using the AIM method justifies the notation of a HeC bond. The Pauli repulsion... 
quantum chemical calculations | chemical bonds | inclusion compounds | bond theory | Chemical bonds | Bond theory | Quantum chemical calculations | Inclusion compounds | Helium - chemistry | Adamantane - chemistry | Electrons
Journal Article
Chemical Science, ISSN 2041-6520, 12/2010, Volume 1, Issue 6, pp. 697 - 704
N-Heterocyclic carbenes (NHCs) are extremely valuable as nucleophilic organocatalysts. They are widely applied as ligands in transition-metal catalysed... 
ACTIVATION | LIGANDS | COMPLEXES | REACTIVITY | NHC | RECENT PROGRESS | ELECTRON-RICH OLEFINS | SINGLET CARBENES | KETENE | CHEMISTRY, MULTIDISCIPLINARY | BETA-LACTAMS
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 11/2008, Volume 47, Issue 47, pp. 9150 - 9154
Surrounded by zinc: The reaction of [Mo(GaCp*)6] and Zn(CH3)2 zinc yields the exceptionally high‐coordinate title compound (see picture; Mo red, Zn green, C... 
cluster compounds | gallium | zinc | coordination chemistry | molybdenum | Gallium | Molybdenum | Coordination chemistry | Zinc | Cluster compounds | BONDED COMPOUNDS | 18-ELECTRON RULE | COMPLEX | ENERGY | APPROXIMATION | WAU12 | CHEMISTRY, MULTIDISCIPLINARY | DENSITY | HYDROGEN | CLUSTERS | JELLIUM MODEL
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 11/2009, Volume 131, Issue 44, pp. 16063 - 16077
This paper presents the preparation, characterization and bonding analyses of the closed shell 18 electron compounds [M(ZnR) n ] (M = Mo, Ru, Rh, Ni, Pd, Pt, n... 
THIN-FILMS | BONDED COMPOUNDS | 18-ELECTRON RULE | REGULAR 2-COMPONENT HAMILTONIANS | CHEMICAL-VAPOR-DEPOSITION | CLUSTER COMPLEXES | MAIN-GROUP | SINGLE-SOURCE PRECURSORS | BASIS-SETS | X-RAY CRYSTAL | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Chemical Science, ISSN 2041-6520, 2011, Volume 2, Issue 5, pp. 858 - 861
It is shown that vanadium-iminato ligands are more efficient than imidazolidin-2-iminato substituents to delocalize the spin density from a phosphorus nucleus.... 
PHOSPHORUS | ELECTRON-SPIN-RESONANCE | PARAMAGNETIC-RESONANCE | PERSISTENT | LIGANDS | COMPLEXES | GENERATION | MAIN-GROUP ELEMENTS | CATION | CHEMISTRY, MULTIDISCIPLINARY | METATHESIS
Journal Article
JOURNAL OF ORGANOMETALLIC CHEMISTRY, ISSN 0022-328X, 09/2011, Volume 696, Issue 18, pp. 2976 - 2984
Quantum chemical calculations using gradient-corrected DFT at the BP86/TZ2P+ level were carried out for the metal-dioxime complexes [M{RC(NOH)C(NO)R}(2)] with... 
Metal-dioxime complexes | DONOR-ACCEPTOR INTERACTIONS | MOLECULAR-STRUCTURE | MAIN-GROUP | CHEMISTRY, ORGANIC | TRANSITION-METALS | DFT calculations | PARTITIONING ANALYSIS | QUANTUM-CHEMICAL INVESTIGATIONS | CHEMISTRY, INORGANIC & NUCLEAR | Bonding analysis | LIGAND BOND | INORGANIC-COMPOUNDS | CARBENE COMPLEXES
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 03/2009, Volume 131, Issue 11, pp. 3942 - 3949
Donor−acceptor (DA) complexes of noble gases (Ng) of the general type A ← Ng ← D (A = Lewis acid, D = Lewis base) have been theoretically studied using ab... 
DENSITY FUNCTIONALS | APPROXIMATION | THERMOCHEMISTRY | CORRELATION-ENERGY | XENON | CHEMISTRY | ELECTRON CORRELATION THEORIES | POTENTIAL SURFACES | BOND | CHEMISTRY, MULTIDISCIPLINARY | MOLECULES | Thermal properties | Usage | Analysis | Atomic properties | Chemical bonds | Density functionals | Ligands | Chemical properties | Argon | Structure
Journal Article