A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
about
Excited-State Dipole and Quadrupole Moments: TD-DFT versus CC2Evolution of DFT studies in view of a scientometric perspectiveSubstituent effects on non-covalent interactions with aromatic rings: insights from computational chemistryBiapenem inactivation by B2 metallo β-lactamases: energy landscape of the post-hydrolysis reactionsComputational molecular nanoscience study of the properties of copper complexes for dye-sensitized solar cellsInfluence of Aluminium and EGCG on Fibrillation and Aggregation of Human Islet Amyloid PolypeptideRange separation and local hybridization in density functional theoryBringing Clarity to the Prediction of Protein-Ligand Binding Free Energies via "Blurring"Insight into the cation-π interaction at the metal binding site of the copper metallochaperone CusF.The methionine-aromatic motif plays a unique role in stabilizing protein structure.How metal substitution affects the enzymatic activity of catechol-o-methyltransferase.Influence of solvent and salt concentration on the alignment properties of acrylamide copolymer gels for the measurement of RDC.Molecular promoting of aluminum metal-organic framework topology MIL-101 by N,N-dimethylformamide.The structure of hyperalkaline aqueous solutions containing high concentrations of gallium--a solution X-ray diffraction and computational study.Disodium cromoglycate: exploiting its properties as a NMR weak-aligning medium for small organic molecules.Prediction of hydration free energies for the SAMPL4 data set with the AMOEBA polarizable force field.Exploiting molecular self-assembly: from urea-based organocatalysts to multifunctional supramolecular gels.Study of the chelating properties of Ge(OH)2 functionality as metal binding group for Zn2+ cation in simplified protease-like environments: a DFT analysis.Intramolecular C-H/O-H bond cleavage with water and alcohol using a phosphine-free ruthenium carbene NCN pincer complex.The σ-aromatic clusters [Zn₃]⁺ and [Zn₂Cu]: embryonic brass.A unified set of experimental organometallic data used to evaluate modern theoretical methods.Catalytic N2-to-NH3 Conversion by Fe at Lower Driving Force: A Proposed Role for Metallocene-Mediated PCET.Modeling adsorption of brominated, chlorinated and mixed bromo/chloro-dibenzo-p-dioxins on C60 fullerene using Nano-QSPR.Evaluation of Density Functionals, SCC-DFTB, Neglect of Diatomic Differential Overlap (NDDO) Models and Molecular Mechanics Methods for Prolyl-Leucyl-Glycinamide (PLG) and Structural Derivatives.Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals.Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of FunctionalsSubsurface oxide plays a critical role in CO2 activation by Cu(111) surfaces to form chemisorbed CO2, the first step in reduction of CO2.CO2 induced phase transitions in diamine-appended metal-organic frameworks.Generating Cu(II)-oxyl/Cu(III)-oxo species from Cu(I)-alpha-ketocarboxylate complexes and O2: in silico studies on ligand effects and C-H-activation reactivity.Evaluation of CM5 Charges for Condensed-Phase Modeling.Efficient self-consistent DFT calculation of nondynamic correlation based on the B05 methodRational design, synthesis, and evaluation of tetrahydroxamic acid chelators for stable complexation of zirconium(IV)Characterization of Tunable Radical Metal-Carbenes: Key Intermediates in Catalytic Cyclopropanation.Iron porphyrins with different imidazole ligands. A theoretical comparative study.Biphasic water splitting by osmoceneAn improved and broadly accurate local approximation to the exchange-correlation density functional: the MN12-L functional for electronic structure calculations in chemistry and physics.Zwitterionic versus canonical amino acids over the various defects in zeolites: a two-layer ONIOM calculation.Time-dependent density functional theory (TDDFT) modelling of Pechmann dyes: from accurate absorption maximum prediction to virtual dye screening.Reactivity control of C-H bond activation over vanadium-silver bimetallic oxide cluster cations.Photocrystallographic observation of halide-bridged intermediates in halogen photoeliminations.
P2860
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P2860
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
description
2006 nî lūn-bûn
@nan
2006 թուականի Նոյեմբերին հրատարակուած գիտական յօդուած
@hyw
2006 թվականի նոյեմբերին հրատարակված գիտական հոդված
@hy
2006年の論文
@ja
2006年論文
@yue
2006年論文
@zh-hant
2006年論文
@zh-hk
2006年論文
@zh-mo
2006年論文
@zh-tw
2006年论文
@wuu
name
A new local density functional ...... , and noncovalent interactions
@ast
A new local density functional ...... , and noncovalent interactions
@en
A new local density functional ...... , and noncovalent interactions
@nl
type
label
A new local density functional ...... , and noncovalent interactions
@ast
A new local density functional ...... , and noncovalent interactions
@en
A new local density functional ...... , and noncovalent interactions
@nl
prefLabel
A new local density functional ...... , and noncovalent interactions
@ast
A new local density functional ...... , and noncovalent interactions
@en
A new local density functional ...... , and noncovalent interactions
@nl
P3181
P356
P1476
A new local density functional ...... , and noncovalent interactions
@en
P2093
P304
P3181
P356
10.1063/1.2370993
P407
P577
2006-11-21T00:00:00Z