Development of density functionals for thermochemical kinetics
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Excited-State Dipole and Quadrupole Moments: TD-DFT versus CC2Following the molecular motion of near-resonant excited CO on Pt(111): A simulated x-ray photoelectron diffraction study based on molecular dynamics calculations.Systematic optimization of long-range corrected hybrid density functionalsDFT calculations on kinetic data for some [4+2] reactions in solution.Design of stereoelectronically promoted super lewis acids and unprecedented chemistry of their complexes.Unexpected benzimidazole ring formation from a quinoneimide species in the presence of ammonium acetate as supporting electrolyte used in the coupling of electrochemistry with mass spectrometry.A unified set of experimental organometallic data used to evaluate modern theoretical methods.Neural network approach to quantum-chemistry data: accurate prediction of density functional theory energies.Infrared multiphoton electron detachment spectroscopy of C76(2-).Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of FunctionalsHydrogen abstraction reactions of OH radicals with CH₃CH₂CH₂Cl and CH₃CHClCH₃: a mechanistic and kinetic study.Time-dependent density functional theory (TDDFT) modelling of Pechmann dyes: from accurate absorption maximum prediction to virtual dye screening.Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions.Theoretical investigation of HNgNH3(+) ions (Ng = He, Ne, Ar, Kr, and Xe).Density functional theory is straying from the path toward the exact functional.Improving the accuracy of Density Functional Theory (DFT) calculation for homolysis bond dissociation energies of Y-NO bond: generalized regression neural network based on grey relational analysis and principal component analysis.Density functional theory and hydrogen bonds: are we there yet?Ultraviolet photochemical reaction of [Fe(III)(C2O4)3](3-) in aqueous solutions studied by femtosecond time-resolved X-ray absorption spectroscopy using an X-ray free electron laserHydrogen-atom attack on phenol and toluene is ortho-directed.Investigation of the Mechanism of Electron Capture and Electron Transfer Dissociation of Peptides with a Covalently Attached Free Radical Hydrogen Atom ScavengerUnderstanding the electronic structures and absorption properties of porphyrin sensitizers YD2 and YD2-o-C8 for dye-sensitized solar cells.Solvatochromic effect in absorption and emission spectra of star-shaped bipolar derivatives of 1,3,5-triazine and carbazole. A time-dependent density functional study.Radical Reaction Control in the AdoMet Radical Enzyme CDG Synthase (QueE): Consolidate, Destabilize, AccelerateMicroscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies.Quantum-chemical insights into mixed-valence systems: within and beyond the Robin-Day scheme.Why are GGAs so accurate for reaction kinetics on surfaces? Systematic comparison of hybrid vs. nonhybrid DFT for representative reactions.DFT Methods to Study the Reaction Mechanism of Iridium-Catalyzed Hydrogenation of Olefins: Which Functional Should be Chosen?Efficient modeling of liquid phase photoemission spectra and reorganization energies: Difficult case of multiply charged anions.Analytical representation of the Becke-Roussel exchange functionalA DFT kinetic study on 1,3-dipolar cycloaddition reactions in solution.Benchmarking the DFT methodology for assessing antioxidant-related properties: quercetin and edaravone as case studies.Torsional barriers of substituted biphenyls calculated using density functional theory: a benchmarking study.Impact of tunneling on hydrogen-migration of the n-propylperoxy radical.Can short-range hybrids describe long-range-dependent properties?Synthesis, Structure, and Optical Studies of Donor-Acceptor-Type Near-Infrared (NIR) Aza-Boron-Dipyrromethene (BODIPY) Dyes.LiCl solvation in N-methyl-acetamide (NMA) as a model for understanding Li(+) binding to an amide plane.Insights into the reaction mechanism of 3-O-sulfotransferase through QM/MM calculations.Elusive metal-free primary amination of arylboronic acids: synthetic studies and mechanism by density functional theory.Computational prediction for emission energy of iridium (III) complexes based on TDDFT calculations using exchange-correlation functionals containing various HF exchange percentages.Blue-coloured highly efficient dye-sensitized solar cells by implementing the diketopyrrolopyrrole chromophore.
P2860
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P2860
Development of density functionals for thermochemical kinetics
description
2004 nî lūn-bûn
@nan
2004 թուականի Օգոստոսին հրատարակուած գիտական յօդուած
@hyw
2004 թվականի օգոստոսին հրատարակված գիտական հոդված
@hy
2004年の論文
@ja
2004年論文
@yue
2004年論文
@zh-hant
2004年論文
@zh-hk
2004年論文
@zh-mo
2004年論文
@zh-tw
2004年论文
@wuu
name
Development of density functionals for thermochemical kinetics
@ast
Development of density functionals for thermochemical kinetics
@en
Development of density functionals for thermochemical kinetics
@nl
type
label
Development of density functionals for thermochemical kinetics
@ast
Development of density functionals for thermochemical kinetics
@en
Development of density functionals for thermochemical kinetics
@nl
prefLabel
Development of density functionals for thermochemical kinetics
@ast
Development of density functionals for thermochemical kinetics
@en
Development of density functionals for thermochemical kinetics
@nl
P356
P1476
Development of density functionals for thermochemical kinetics
@en
P2093
A Daniel Boese
Jan M L Martin
P304
P356
10.1063/1.1774975
P407
P577
2004-08-01T00:00:00Z
P5875
P698
P818
physics/0405158