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Density functional theory (DFT) (26)
Fischer carbene (9)
Quantum theory of atoms in molecules (QTAIM) (6)
Natural bond orbital (NBO) (5)
Structure (5)
Electrochemistry (4)
Rhodium (4)
Tungsten (4)
b-Diketone (3)
Molybdenum (3)
Triphenylarsine (3)
Chromium (2)
CH–O bond (2)
Conformations (2)
Density functionals (2)
Dicarbonyl (2)
Hydrogen bond (2)
Manganese(III) (2)
Metal-metal interaction (2)
Nickel (Ni) (2)
Phosphine (2)
β-Diketone (2)
β-diketone (2)
Alcohols (1)
Bipyridyl (1)
Bond critical points (BCP) (1)
Bond paths (1)
Carbapenems (1)
Carbene complex (1)
Carbonyl compounds (1)
Carboxylic acids (1)
Catalytic activity (1)
Cell wall (1)
Charge density (1)
Chelating effect (1)
Chemistry (1)
Chromium(III) (1)
CH–HC interaction (1)
CH–N bond (1)
Cobalt(III) (1)
Conformational analysis (1)
Copper (1)
Crystal structures (1)
Cyanuric chloride (1)
Cyclic phosphite (1)
Cyclopentadienyl (1)
Cyclopentadienyl rhenium tricarbonyl (1)
Cymantrenyl (1)
Derivatives (1)
DFT calculation (1)
Effective core potential (1)
Electrochemical impedance spectroscopy (EIS) (1)
Electron density (1)
Energy partitioning (1)
Ethoxycarbene complexes (1)
Exchange (1)
Extended transition state coupled with natural orbitals for chemical valence (ETS-NOCV) (1)
Formation constant (1)
Functional analysis (1)
Furyl (1)
F···F non-covalent interactions (1)
Generalized-gradient-approximation (1)
Geometry optimization (1)
Hammett constants (1)
HCl (1)
Hydration (1)
Hydrogen bonding (1)
H–H bonding (1)
Imidazolium salts (1)
Inactivation (1)
Interacting quantum atoms (IQA) (1)
Intermolecular interactions (1)
Iodide oxidative addition (1)
Iron(III) (1)
Isomer (1)
Jahn-Teller (1)
Jahn–teller distortion (1)
L,D-transpeptidase 2 (LdtMt2) (1)
Manganese (1)
Meropenem (1)
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