Computation of the hardness and the problem of negative electron affinities in density functional theory.
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How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-MethyltransferaseValidation of Koopmans' theorem for density functional theory binding energies.Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series.Evaluation of modern DFT functionals and G3n-RAD composite methods in the modelization of organic singlet diradicals.Theoretical basis for the stabilization of charges by radicals on electrified polymers.Should negative electron affinities be used for evaluating the chemical hardness?Ab initio determination of the electron affinities of DNA and RNA nucleobases.On the intrinsic reactivity index for electrophilicity/nucleophilicity responses.Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost.Modeling and investigation of new explosive materials based on N-(3,5-dimethyl-2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine.Characterization of Carbenes via Hydrogenation Energies, Stability, and Reactivity: What's in a Name?Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study.Bonding in negative ions: the role of d orbitals in the heavy analogues of pyridine and furan radical anions.Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory.Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies.Temporary anion states of p-benzoquinone: shape and core-excited resonances.Global and local curvature in density functional theory.Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: evaluation of electronic structure theory methods.Developing an approach for first-principles catalyst design: application to carbon-capture catalysis.Chemical hardness and the discontinuity of the Kohn-Sham exchange-correlation potential.Computational study on the negative electron affinities of NO2 -.(H2O)n clusters (n=0-30).Hohenberg-Kohn theorem for the lowest-energy resonance of unbound systems.Taking the halogen bonding-hydrogen bonding competition one step further: complexes of difluoroiodomethane with trimethylphosphine, dimethyl sulfide and chloromethane.Atomic electron affinities and the role of symmetry between electron addition and subtraction in a corrected Koopmans approach.Charge transfer and chemical potential in 1,3-dipolar cycloadditions
P2860
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P2860
Computation of the hardness and the problem of negative electron affinities in density functional theory.
description
2005 nî lūn-bûn
@nan
2005年の論文
@ja
2005年学术文章
@wuu
2005年学术文章
@zh
2005年学术文章
@zh-cn
2005年学术文章
@zh-hans
2005年学术文章
@zh-my
2005年学术文章
@zh-sg
2005年學術文章
@yue
2005年學術文章
@zh-hant
name
Computation of the hardness an ...... in density functional theory.
@en
Computation of the hardness an ...... in density functional theory.
@nl
type
label
Computation of the hardness an ...... in density functional theory.
@en
Computation of the hardness an ...... in density functional theory.
@nl
prefLabel
Computation of the hardness an ...... in density functional theory.
@en
Computation of the hardness an ...... in density functional theory.
@nl
P356
P1476
Computation of the hardness an ...... in density functional theory.
@en
P2093
Frank De Proft
P304
P356
10.1021/JP053504Y
P407
P577
2005-10-01T00:00:00Z