相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。The choice of the exchange-correlation functional for the determination of the jahnteller parameters by the density functional theory
Ljubica Andjelkovic et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)
Spin states of (bio)inorganic systems: Successes and pitfalls
Marcel Swart
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)
Spin in density-functional theory
Christoph R. Jacob et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2012)
Treatment of the Multimode Jahn-Teller Problem in Small Aromatic Radicals
Maja Gruden-Pavlovic et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Structure-reactivity relationships in inorganic electrochemistry
Franklin A. Schultz
JOURNAL OF SOLID STATE ELECTROCHEMISTRY (2011)
Intrinsic Distortion Path in the analysis of the Jahn-Teller effect
Matija Zlatar et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2010)
DFT study of the Jahn-Teller effect in Cu(II) chelate complexes
Maja Gruden-Pavlovic et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2010)
Spin-State-Corrected Gaussian-Type Orbital Basis Sets
Marcel Swart et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Spin-state splittings of iron(II) complexes with trispyrazolyl ligands
Mireia Gueell et al.
POLYHEDRON (2010)
A new all-round density functional based on spin states and SN2 barriers
Marcel Swart et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Spin Crossover-Coupled Electron Transfer of [M(tacn)2]3+/2+ Complexes (tacn=1,4,7-Triazacyclononane; M = Cr, Mn, Fe, Co, Ni)
Richard L. Lord et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Accurate Spin-State Energies for Iron Complexes
Marcel Swart
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
QUILD: QUantum-regions interconnected by local descriptions
Marcel Swart et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
Importance of the basis set for the spin-state energetics of iron complexes
Mireia Gueell et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Systematic studies on the computation of nuclear magnetic resonance shielding constants and chemical shifts: The density functional models
Anan Wu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
DFT calculations on the spin-crossover complex Fe(salen)(NO): a quest for the best functional
Jeanet Conradie et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2007)
Proton affinities in water of maingroup-element Hydrides -: Effects of hydration and methyl substitution
Marcel Swart et al.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (2007)
Electronic structure of some substituted iron(II) porphyrins. Are they intermediate or high spin?
Meng-Sheng Liao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Proton assisted oxygen-oxygen bond splitting in cytochrome p450
Andre R. Groenhof et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
Density functional theory and ab initio study of electronic and electrochemistry properties of the tetranuclear sandwich complex [FeIII4(H2O)2(PW9O34)2]6-
Susanna Romo et al.
INORGANIC CHEMISTRY (2007)
Electronic structure of trigonal-planar transition-metal-imido complexes: Spin-state energetics, spin-density profiles, and the remarkable performance of the OLYP functional
Jeanet Conradie et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Bis(1,4,7-triazacyclononane-κ3N)manganese(II) di-μ-diselenido-bis[selenidoarsenate(III)]
Anna Kromm et al.
ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE (2007)
Assessment of the exchange-correlation functionals for the physical description of spin transition phenomena by density functional theory methods: All the same?
Samir Zein et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Metal-ligand bonding in metallocenes: Differentiation between spin state, electrostatic and covalent bonding
Marcel Swart
INORGANICA CHIMICA ACTA (2007)
Towards understanding performance differences between approximate density functionals for spin states of iron complexes
Chunying Rong et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Catalysts for monooxygenations made from polyoxometalate: An iron(V)-oxo derivative of the Lindqvist anion
Etienne Derat et al.
INORGANIC CHEMISTRY (2006)
Optimization of strong and weak coordinates
Marcel Swart et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006)
Assessment of the performance of density-functional methods for calculations on iron porphyrins and related compounds
Meng-Sheng Liao et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Relative energy of the high-(5T2g) and low-(1A1g) spin states of [Fe(H2O)6]2+, [Fe(NH3)6]2+, and [Fe(bpy)3]2+:: CASPT2 versus density functional theory
Kristine Pierloot et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A DFT based ligand field study of the EPR spectra of Co(II) and Cu(II) porphyrins
Mihail Atanasov et al.
CHEMICAL PHYSICS LETTERS (2006)
Theoretical evidence favoring true iron(V)-oxo corrole and corrolazine intermediates
Ingar Wasbotten et al.
INORGANIC CHEMISTRY (2006)
Correlation of metal spin state with catalytic reactivity: Polymerizations mediated by alpha-diimine-iron complexes
MP Shaver et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2006)
Electronic ground states of iron porphyrin and of the first species in the catalytic reaction cycle of cytochrome P450s
AR Groenhof et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Calculation of spin-orbit coupling within the LFDFT:: Applications to [NiX4]2- (X=F-, Cl-, Br-, I-)
M Atanasov et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2005)
Theoretical studies on the electronic properties and the chemical bonding of transition metal complexes using DFT and ligand field theory
M Atanasov et al.
CHIMIA (2005)
Modeling properties of molecules with open d-shells using density functional theory
M Atanasov et al.
COMPTES RENDUS CHIMIE (2005)
Performance of the OPBE exchange-correlation functional
M Swart et al.
MOLECULAR PHYSICS (2004)
The calculation of ESR parameters by density functional theory:: the g- and A-tensors of Co(acacen)
M Atanasov et al.
CHEMICAL PHYSICS LETTERS (2004)
Validation of exchange - Correlation functionals for spin states of iron complexes
M Swart et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Optimized slater-type basis sets for the elements 1-118
E Van Lenthe et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
Understanding the reactivity of transition metal complexes involving multiple spin states
JN Harvey et al.
COORDINATION CHEMISTRY REVIEWS (2003)
New insights into the effects of covalency on the ligand field parameters: a DFT study
M Atanasov et al.
CHEMICAL PHYSICS LETTERS (2003)
Solution characterization of the iron(II) bis(1,4,7-triazacyclononane) spin-equilibrium reaction
JW Turner et al.
INORGANIC CHEMISTRY (2001)
Chemistry with ADF
G te Velde et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)
Free energy of spin-crossover complexes calculated with density functional methods
H Paulsen et al.
INORGANIC CHEMISTRY (2001)
Static versus dynamic Jahn-Teller distortions in octahedral-like copper(II) complexes of 1,4,7-triazacyclononane and 1-oxa-4,7-diazacyclononane: implications for hydrolytic reactivity
M Kavana et al.
INORGANICA CHIMICA ACTA (2000)
分享论文
