A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry
Top Cited Papers
- 5 July 2006
- journal article
- Published by Springer Nature in JBIC Journal of Biological Inorganic Chemistry
- Vol. 11 (6) , 702-711
- https://doi.org/10.1007/s00775-006-0138-1
Abstract
No abstract availableThis publication has 72 references indexed in Scilit:
- Toward Identification of the Compound I Reactive Intermediate in Cytochrome P450 Chemistry: A QM/MM Study of Its EPR and Mössbauer ParametersJournal of the American Chemical Society, 2005
- Cytochrome P450: An Investigation of the Mössbauer Spectra of a Reaction Intermediate and an Fe(IV)O Model SystemJournal of the American Chemical Society, 2004
- Crystallographic and Spectroscopic Characterization of a Nonheme Fe(IV)=O ComplexScience, 2003
- A Chemist's Guide to Density Functional TheoryPublished by Wiley ,2001
- Transition-Metal Systems in Biochemistry Studied by High-Accuracy Quantum Chemical MethodsChemical Reviews, 2000
- Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentialsTheoretical Chemistry Accounts, 1997
- Auxiliary basis sets to approximate Coulomb potentialsChemical Physics Letters, 1995
- Integral approximations for LCAO-SCF calculationsChemical Physics Letters, 1993
- On some approximations in applications of Xα theoryThe Journal of Chemical Physics, 1979
- Coulombic potential energy integrals and approximationsThe Journal of Chemical Physics, 1973