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Inorganic Chemistry, ISSN 0020-1669, 03/2018, Volume 57, Issue 5, pp. 2899 - 2907
In-cavity complexes and their bonding features between thio-crown (TC) ethers and f-elements are unexplored so far. In this paper, actinyl­(VI) (An = U, Np,... 
WAVE-FUNCTIONS | TRANSITION-METAL-COMPLEXES | POPULATION ANALYSIS | MACROCYCLIC LIGANDS | OXIDATION-STATES | 2-ELECTRON VALENCE INDEXES | BASIS-SETS | CHEMICAL VALENCE | DENSITY-FUNCTIONAL THEORY | ELECTRONIC-STRUCTURE | CHEMISTRY, INORGANIC & NUCLEAR | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 11/2009, Volume 48, Issue 21, pp. 10001 - 10017
Personalized energy (PE) is a transformative idea that provides a new modality for the planet’s energy future. By providing solar energy to the individual, an... 
OXYGEN-EVOLVING COMPLEX | O-O ACTIVATION | HANGMAN SALEN PLATFORMS | COUPLED ELECTRON-TRANSFER | METAL-METAL | PHOTOSYSTEM-II | REDOX CHEMISTRY | WATER OXIDATION | 2-ELECTRON MIXED-VALENCE | EXCITED-STATES | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2009, Volume 5, Issue 4, pp. 962 - 975
...] with the Natural Orbitals for Chemical Valence (NOCV) theory [ J. Phys. Chem. A 2008, 112, 1933; J. Mol. Model. 2007, 13, 347]. The ETS-NOCV charge and energy decomposition scheme based on the Kohn... 
Quantum Electronic Structure | REGULAR 2-COMPONENT HAMILTONIANS | TRANSITION-STATE METHOD | LOCALIZED MOLECULAR-ORBITALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | 2-ELECTRON VALENCE INDEXES | CHEMICAL VALENCE | FOCK-SLATER CALCULATIONS | INTERMOLECULAR INTERACTIONS | 2-PARTICLE DENSITY-MATRIX | ELECTRONIC-STRUCTURE | NATURAL ORBITALS
Journal Article
Inorganic chemistry, ISSN 0020-1669, 2018, Volume 57, Issue 7, pp. 4125 - 4134
The following gas-phase uranyl/12-crown-4 (12C4) complexes were synthesized by electrospray ionization: [UO2(12C4)2]2+ and [UO2(12C4)2(OH)]+. Collision-induced... 
WAVE-FUNCTIONS | MOLECULAR CALCULATIONS | URANYL | TRANSITION-STATE METHOD | GAS-PHASE | INCLUSION COMPLEXES | CROWN-ETHER | 2-ELECTRON VALENCE INDEXES | GAUSSIAN-BASIS SETS | PLUTONYL HYDRATION | CHEMISTRY, INORGANIC & NUCLEAR | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 04/2013, Volume 52, Issue 15, pp. 4194 - 4197
Journal Article
Chemical Science, ISSN 2041-6520, 11/2011, Volume 2, Issue 11, pp. 2101 - 2108
We report a combined experimental and theoretical investigation of [XAuCN](-) (X = F, Cl, Br, I) to examine the chemical bonding in the mixed cyanide halide... 
CORRELATED MOLECULAR CALCULATIONS | POPULATION ANALYSIS | 2-ELECTRON VALENCE INDEXES | N-HETEROCYCLIC CARBENES | CHEMISTRY, MULTIDISCIPLINARY | GAUSSIAN-BASIS SETS | METAL-COMPLEXES | CHARGE ANALYSIS | PHOTOELECTRON-SPECTROSCOPY | ELECTROSPRAY-IONIZATION | ELECTRONIC-STRUCTURE
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 02/2016, Volume 138, Issue 4, pp. 1126 - 1129
The finding of the periodic law is a milestone in chemical science. The periodicity of light elements in the Periodic Table is fully accounted for by quantum... 
GOLD | SUPERHEAVY ELEMENTS | MULTIPLICITY | BOND COVALENT RADII | ORBITALS | 2-ELECTRON VALENCE INDEXES | CHEMICAL VALENCE | POTENTIALS | SEABORGIUM | CHEMISTRY, MULTIDISCIPLINARY | THEORETICAL CHEMISTRY | Chemical bonds | Diatomic molecules | Research | Chemical properties
Journal Article
Molecular Physics: A 360 View. The 54th Sanibel Meeting, ISSN 0026-8976, 02/2015, Volume 113, Issue 3-4, pp. 342 - 347
In this paper, we propose an analysis method to compare the electronic states of two similar molecules using natural orbitals (NOs) of the difference density... 
inductive effects | natural orbitals of difference density matrix | substituent effect | resonance (mesomeric) effects | nitrobenzene | VISUALIZATION | 2-BODY ELECTRON-DENSITIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | MAGNETIC MOLECULES | 2-ELECTRON VALENCE INDEXES | Electron states | Orbitals | Nitrobenzenes | Molecular physics | Benzene | Eigenvalues | Inert | Density
Journal Article
by Hu, SX and Li, WL and Dong, L and Gibson, JK and Li, J
DALTON TRANSACTIONS, ISSN 1477-9226, 09/2017, Volume 46, Issue 36, pp. 12354 - 12363
For further fundamental understanding of the nature and extent of covalency in actinyl-ligand bonding, and the benefits that this may have in the design of new... 
WAVE-FUNCTIONS | QUANTUM-CHEMISTRY | MOLECULAR CALCULATIONS | TRANSITION-METAL-COMPLEXES | POPULATION ANALYSIS | OXIDATION-STATES | 2-ELECTRON VALENCE INDEXES | CHEMICAL VALENCE | GAUSSIAN-BASIS SETS | ELECTRONIC-STRUCTURE | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Dalton transactions : an international journal of inorganic chemistry, ISSN 1477-9234, 2017, Volume 46, Issue 35, pp. 11679 - 11690
The activation energy barriers of the O 2 to [LAuH] oxidative addition, calculated by including spin–orbit coupling (SOC) effects, quantitatively correlate... 
GOLD(I) COMPLEXES | CHARGE-DISPLACEMENT | EXCHANGE-ENERGY | REGULAR 2-COMPONENT HAMILTONIANS | TRANSITION-METAL-COMPLEXES | 2-ELECTRON VALENCE INDEXES | CHEMICAL VALENCE | BOND ACTIVATION | N-HETEROCYCLIC CARBENES | MOLECULAR-OXYGEN | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 01/2016, Volume 55, Issue 2, pp. 598 - 609
Journal Article
Chemistry – An Asian Journal, ISSN 1861-4728, 10/2013, Volume 8, Issue 10, pp. 2489 - 2496
Journal Article