articleTop 1% cited
Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
Coordination Chemistry Reviews · 2008 · Vol. 253(5-6) · pp. 526–563
Frank Neese✉(University of Bonn)
Magnetism in coordination complexesAdvanced Chemical Physics StudiesNanocluster Synthesis and ApplicationsDensity functional theoryChemistryVibrational circular dichroismMagnetic circular dichroismRaman spectroscopyElectron paramagnetic resonanceComputational chemistryCoupling (piping)Molecular physicsTime-dependent density functional theory
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<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
The Journal of Chemical Physics · 1985 · 15,360 citations
Time-dependent density functional theory within the Tamm–Dancoff approximation
Chemical Physics Letters · 1999 · 2,246 citations
A new mixing of Hartree–Fock and local density-functional theories
The Journal of Chemical Physics · 1993 · 16,288 citations
Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra
Inorganica Chimica Acta · 2007 · 219 citations
Second-order perturbation theory with a CASSCF reference function
The Journal of Physical Chemistry · 1990 · 3,301 citations
Auxiliary basis sets to approximate Coulomb potentials
Chemical Physics Letters · 1995 · 2,884 citations
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