Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties.
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Hirshfeld atom refinement.Continuous Localized Orbital Corrections to Density Functional Theory: B3LYP-CLOC.A promising tool to achieve chemical accuracy for density functional theory calculations on Y-NO homolysis bond dissociation energiesAssessment of the "6-31+G** + LANL2DZ" mixed basis set coupled with density functional theory methods and the effective core potential: prediction of heats of formation and ionization potentials for first-row-transition-metal complexesCan X-ray constrained Hartree-Fock wavefunctions retrieve electron correlation?Optical properties of acene molecules and pentacene crystal from the many-body Green's function method.Good Computational Practice in the Assignment of Absolute Configurations by TDDFT Calculations of ECD Spectra.Hierarchical atom type definitions and extensible all-atom force fields.Quantum mechanical treatment of As3+-thiol model compounds: implication for the core structure of As(III)-metallothionein.Corrosion inhibition of copper in aqueous chloride solution by 1H-1,2,3-triazole and 1,2,4-triazole and their combinations: electrochemical, Raman and theoretical studies.Partition coefficients for the SAMPL5 challenge using transfer free energies.COMPASS II: extended coverage for polymer and drug-like molecule databases.Inhibitor discovery of full-length New Delhi metallo-β-lactamase-1 (NDM-1).Heterobimetallic dioxygen activation: synthesis and reactivity of mixed Cu-Pd and Cu-Pt bis(mu-oxo) complexesFurther analysis and comparative study of intermolecular interactions using dimers from the S22 database.Mechanistic insights into the cis-trans isomerization of ruthenium complexes relevant to catalysis of olefin metathesis.Conformations and vibrational spectra of a model tripeptide: change of secondary structure upon micro-solvation.Fragmentation of benzylpyridinium "thermometer" ions and its effect on the accuracy of internal energy calibration.A systematic study of neutral and charged 3d-metal trioxides and tetraoxides.Interactions of a Mn atom with halogen atoms and stability of its half-filled 3d-shell.Colossal Stability of Gas-Phase Trianions: Super-Pnictogens.Parameterization of a reactive force field using a Monte Carlo algorithm.Activation of CO2 by supported Cu clusters.The role of the long-range exchange corrections in the description of electron delocalization in aromatic species.Theoretical study on the mechanism of a ring-opening reaction of oxirane by the active-site aspartic dyad of HIV-1 protease.The role of anions in adsorbate-induced anchoring transitions of liquid crystals on surfaces with discrete cation binding sites.Shortfall of B3LYP in Reproducing NMR JCH Couplings in Some Isomeric Epoxy Structures with Strong Stereoelectronic Effects: A Benchmark Study on DFT Functionals.On the accuracy of frozen density embedding calculations with hybrid and orbital-dependent functionals for non-bonded interaction energies.Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals.Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis-, and trans-1,2-difluoroethylenes.Single enantiomer versus racemate: chiral distinction in the proton pump inhibitors omeprazole and esomeprazole.Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes.Magnetic properties with multiwavelets and DFT: the complete basis set limit achieved.Correction to DFT interaction energies by an empirical dispersion term valid for a range of intermolecular distances.Theoretical studies on sulfanilamide and derivatives with antibacterial activity: conformational and electronic analysis.Comparison of P···D (D = P,N) with other noncovalent bonds in molecular aggregates.On the properties of Se⋯N interaction: the analysis of substituent effects by energy decomposition and orbital interaction.Non-innocent side-chains with dipole moments in organic solar cells improve charge separationCan Enantioselectivity be Computed in Enthalpic Barrierless Reactions? The Case of CuI-Catalyzed Cyclopropanation of AlkenesSpectroscopic properties of mono- and bis-azopyrroles
P2860
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P2860
Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties.
description
2007 nî lūn-bûn
@nan
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
2007年论文
@zh
2007年论文
@zh-cn
name
Critical Assessment of the Per ...... omic and Molecular Properties.
@en
type
label
Critical Assessment of the Per ...... omic and Molecular Properties.
@en
prefLabel
Critical Assessment of the Per ...... omic and Molecular Properties.
@en
P2093
P2860
P356
P1476
Critical Assessment of the Per ...... omic and Molecular Properties.
@en
P2093
Bryan T Op't Holt
Kenneth M Merz
Kevin E Riley
P2860
P304
P356
10.1021/CT600185A
P577
2007-01-01T00:00:00Z