An accurate density functional method for the study of magnetic properties: the PBE0 model
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Computational 17O-NMR spectroscopy of organic acids and peracids: comparison of solvation models.Investigating inclusion complexes using quantum chemical methods.Theoretical determination of spin Hamiltonians with isotropic and anisotropic magnetic interactions in transition metal and lanthanide complexes.Copper(II) and Zinc(II) Complexes of Conformationally Constrained Polyazamacrocycles as Efficient Catalysts for RNA Model Substrate Cleavage in Aqueous Solution at Physiological pH.(1)H NMR spectra of alcohols in hydrogen bonding solvents: DFT/GIAO calculations of chemical shifts.Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical.Finite size effects on aluminum/Teflon reaction channels under combustive environment: a Rice-Ramsperger-Kassel-Marcus and transition state theory study of fluorination.Effect of CO on the oxidative addition of arene C-H bonds by cationic rhodium complexes.Benchmarking the multipole shielding polarizability/reaction field approach to solvation against QM/MM: applications to the shielding constants of N-methylacetamide.1H NMR spectra of alcohols and diols in chloroform: DFT/GIAO calculation of chemical shifts.Improving the calculation of Electron Paramagnetic Resonance hyperfine coupling tensors for d-block metals.1H NMR spectra of alkane-1,3-diols in benzene: GIAO/DFT shift calculations.Observed and calculated 1H- and 13C-NMR chemical shifts of substituted 5H-pyrido[3,2-a]- and 5H-pyrido[2,3-a]phenoxazin-5-ones and of some 3H-phenoxazin-3-one derivatives.Cluster or periodic, static or dynamic--the challenge of calculating the g tensor of the solid-state glycine radical.Low-temperature binding of NO adsorbed on MIL-100(Al)-A case study for the application of high resolution pulsed EPR methods and DFT calculations.DFT studies of the substituent effects of dimethylamino on non-heme active oxidizing species: iron(V)-oxo species or iron(IV)-oxo acetate aminopyridine cation radical species?A theoretical study of pure and mixed caesium clusters and cluster ions, Cs(l)H(m)O(n)(0/+), l ≤ 5: geometry, energetics and photofragmentation.Localized overlap algorithm for unexpanded dispersion energies.1H NMR spectra of butane-1,4-diol and other 1,4-diols: DFT calculation of shifts and coupling constants.1H NMR spectra of ethane-1,2-diol and other vicinal diols in benzene: GIAO/DFT shift calculations.Quantitative prediction of gas-phase (15)N and (31)P nuclear magnetic shielding constants.Linear scaling computation of the Fock matrix. VII. Periodic density functional theory at the Gamma point.Linear scaling computation of the Fock matrix. VIII. Periodic boundaries for exact exchange at the Gamma point.A note on the Pulay force at finite electronic temperatures.Energy gradients with respect to atomic positions and cell parameters for the Kohn-Sham density-functional theory at the Gamma point.Exchange energy gradients with respect to atomic positions and cell parameters within the Hartree-Fock Gamma-point approximation.HOMO-LUMO energy gap control in platinum(II) biphenyl complexes containing 2,2'-bipyridine ligands.Minimally augmented Karlsruhe basis setsDensity functional study of CO and NO adsorption on Ni-doped MgO(100)Different models for the calculation of solvent effects on 17O nuclear magnetic shieldingGeometry, dipole moment, polarizability and first hyperpolarizability of polymethineimine: An assessment of electron correlation contributionsThe origin of dips for the graphene-based DNA sequencing device
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P2860
An accurate density functional method for the study of magnetic properties: the PBE0 model
description
article
@en
im Dezember 1999 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в грудні 1999
@uk
name
An accurate density functional ...... tic properties: the PBE0 model
@en
An accurate density functional ...... tic properties: the PBE0 model
@nl
type
label
An accurate density functional ...... tic properties: the PBE0 model
@en
An accurate density functional ...... tic properties: the PBE0 model
@nl
prefLabel
An accurate density functional ...... tic properties: the PBE0 model
@en
An accurate density functional ...... tic properties: the PBE0 model
@nl
P2093
P1476
An accurate density functional ...... tic properties: the PBE0 model
@en
P2093
P304
P356
10.1016/S0166-1280(99)00235-3
P577
1999-12-01T00:00:00Z