Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules
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Energetic factors determining the binding of type I inhibitors to c-Met kinase: experimental studies and quantum mechanical calculations.Mechanistic and computational studies of exocyclic stereocontrol in the synthesis of bryostatin-like cis-2,6-disubstituted 4-alkylidenetetrahydropyrans by Prins cyclization.Calculation of microscopic exchange interactions and modelling of macroscopic magnetic properties in molecule-based magnets.Theoretical determination of spin Hamiltonians with isotropic and anisotropic magnetic interactions in transition metal and lanthanide complexes.Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes.VTST/MT studies of the catalytic mechanism of C-H activation by transition metal complexes with [Cu2(μ-O2)], [Fe2(μ-O2)] and Fe(IV)-O cores based on DFT potential energy surfaces.Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals.Magnetic exchange couplings evaluated with Rung 3.5 density functionals.A binding mode hypothesis of tiagabine confirms liothyronine effect on γ-aminobutyric acid transporter 1 (GAT1)Density functional theory calculations on Mössbauer parameters of nonheme iron nitrosyls.Reliability of range-separated hybrid functionals for describing magnetic coupling in molecular systems.Enhancing the deperoxidation activity of cobalt(II)acetylacetonate by the addition of octanoic acid.Computational NMR coupling constants: shifting and scaling factors for evaluating 1JCH.Magnetic properties of paddlewheels and trinuclear clusters with exposed metal sites.Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation.Integrated computational approach to vibrationally resolved electronic spectra: anisole as a test case.Borazine: spin blocker or not?Performance of range-separated hybrid exchange-correlation functionals for the calculation of magnetic exchange coupling constants of organic diradicals.Cobalt analogues of Roussin's red salt esters: a density functional study.The neutral analogue of Roussin's red salt anion: a density functional study.Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory.Selective fluorescence sensing of polynitroaromatic explosives using triaminophenylbenzene scaffolds.A computational examination on the structure, spin-state energetics and spectroscopic parameters of high-valent Fe(IV)=NTs species.On the applicability of fragmentation methods to conjugated pi systems within density functional framework.Formylation or methylation: what determines the chemoselectivity of the reaction of amine, CO2, and hydrosilane catalyzed by 1,3,2-diazaphospholene?On the role of the nonlocal Hartree-Fock exchange in ab initio quantum transport: H2 in Pt nanocontacts revisited.Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals.Repurposing of oxazolone chemistry: gaining access to functionalized graphene nanosheets in a top-down approach from graphite.Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFTDensity functional study of CO and NO adsorption on Ni-doped MgO(100)Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)
P2860
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P2860
Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules
description
article
@en
im März 2008 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в березні 2008
@uk
name
Performance of the M06 family ...... rganic and inorganic molecules
@en
Performance of the M06 family ...... rganic and inorganic molecules
@nl
type
label
Performance of the M06 family ...... rganic and inorganic molecules
@en
Performance of the M06 family ...... rganic and inorganic molecules
@nl
prefLabel
Performance of the M06 family ...... rganic and inorganic molecules
@en
Performance of the M06 family ...... rganic and inorganic molecules
@nl
P2860
P50
P356
P1476
Performance of the M06 family ...... rganic and inorganic molecules
@en
P2860
P304
P356
10.1063/1.2838987
P407
P577
2008-03-21T00:00:00Z