Towards accurate estimates of the spin-state energetics of spin-crossover complexes within density functional theory: a comparative case study of cobalt(ii) complexes

Consistent descriptions of metal–ligand bonds and spin-crossover in inorganic chemistry

(2012) Kasper P. Kepp   COORDINATION CHEMISTRY REVIEWS

Low-Energy States of Manganese–Oxo Corrole and Corrolazine: Multiconfiguration Reference ab Initio Calculations

(2012) Hailiang Zhao et al.   INORGANIC CHEMISTRY

Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6]2+ (M = Fe, Co)

(2012) Latévi Max Lawson Daku et al.   Journal of Chemical Theory and Computation

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate Modeling of Spin-State Energetics in Spin-Crossover Systems with Modern Density Functional Theory

(2010) Shengfa Ye et al.   INORGANIC CHEMISTRY

Ab Initio Molecular Dynamics Study of an Aqueous Solution of [Fe(bpy)3](Cl)2 in the Low-Spin and in the High-Spin States

(2010) Latévi Max Lawson Daku et al.   Journal of Physical Chemistry Letters

Systematic Study of Spin Crossover and Structure in [Co(terpyRX)2](Y)2Systems (terpyRX = 4′-alkoxy-2,2′:6′,2′′-terpyridine, X = 4, 8, 12, Y = BF4−, ClO4−, PF6−, BPh4−)

(2009) Pia Nielsen et al.   INORGANIC CHEMISTRY

Investigation of the Ligand-Field States of the Hexaammine Cobalt(III) Ion with Quantum Chemical Methods

(2009) François P. Rotzinger   Journal of Chemical Theory and Computation

NO Bonding to Heme Groups: DFT and Correlated ab Initio Calculations

(2009) Julianna Oláh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate Computed Enthalpies of Spin Crossover in Iron and Cobalt Complexes

(2009) Kasper P. Jensen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Bioinorganic Chemistry Modeled with the TPSSh Density Functional

(2008) Kasper P. Jensen   INORGANIC CHEMISTRY

A toolkit for publishing enhanced figures

(2008) Brian McMahon et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters

(2008) Konrad H. Marti et al.   JOURNAL OF CHEMICAL PHYSICS

Relative energy of the high-(T2g5) and low-(A1g1) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory

(2008) Kristine Pierloot et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Spin-State Energies for Iron Complexes

(2008) Marcel Swart   Journal of Chemical Theory and Computation

Influence of Guest−Host Interactions on the Structural, Energetic, and Mössbauer Spectroscopy Properties of Iron(II)tris(2,2′-bipyridine) in the Low-Spin and High-Spin States: A Density-Functional Theory Study of the Zeolite-Y Embedded Complex

(2008) Alfredo Vargas et al.   Journal of Chemical Theory and Computation

Spin States at a Tipping Point:  What Determines the dz21Ground State of Nickel(III) Tetra(tbutyl)porphyrin Dicyanide?

(2008) Jeanet Conradie et al.   JOURNAL OF PHYSICAL CHEMISTRY B