Reparameterization of hybrid functionals based on energy differences of states of different multiplicity
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Unique behaviour of dinitrogen-bridged dimolybdenum complexes bearing pincer ligand towards catalytic formation of ammoniaMechanism of tungsten-dependent acetylene hydratase from quantum chemical calculations.Nucleophilic water attack is not a possible mechanism for O-O bond formation in photosystem IIMechanism and selectivity of the dinuclear iron benzoyl-coenzyme A epoxidase BoxB.Density functional theory is straying from the path toward the exact functional.Highly unsaturated binuclear butadiene iron carbonyls: quintet spin states, perpendicular structures, agostic hydrogen atoms, and iron-iron multiple bonds.Dinuclear manganese complexes for water oxidation: evaluation of electronic effects and catalytic activity.FeP(Im)-AB Bonding Energies Evaluated with A Large Number of Density Functionals (P = porphine, Im = imidazole, AB = CO, NO, and O(2)).A Dinuclear Ruthenium-Based Water Oxidation Catalyst: Use of Non-Innocent Ligand Frameworks for Promoting Multi-Electron ReactionsProbing spin-vibronic dynamics using femtosecond X-ray spectroscopy.NO binding kinetics in myoglobin investigated by picosecond Fe K-edge absorption spectroscopy.Intramolecular gas-phase reactions of synthetic nonheme oxoiron(IV) ions: proximity and spin-state reactivity rulesIntrinsic dinitrogen activation at bare metal atoms.Computational insights into the O2-evolving complex of photosystem II.Recent developments of the quantum chemical cluster approach for modeling enzyme reactions.Density functional theory for transition metals and transition metal chemistry.Quantum mechanics/molecular mechanics study on the oxygen binding and substrate hydroxylation step in AlkB repair enzymesNew electron correlation theories for transition metal chemistry.Oxygen cleavage with manganese and iron in ribonucleotide reductase from Chlamydia trachomatis.Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives.Charge transport properties of spin crossover systems.Computational modelling of oxygenation processes in enzymes and biomimetic model complexes.Splitting of the O-O bond at the heme-copper catalytic site of respiratory oxidases.Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes.How does ammonia bind to the oxygen-evolving complex in the S2 state of photosynthetic water oxidation? Theoretical support and implications for the W1 substitution mechanism.Can Kohn-Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?Towards an accurate and computationally-efficient modelling of Fe(II)-based spin crossover materials.The mechanism of hydrogen evolution in Cu(bztpen)-catalysed water reduction: a DFT study.A Redox-Induced Spin-State Cascade in a Mixed-Valent Fe3 (μ3 -O) Triangle.Exchange Interactions on the Highest-Spin Reported Molecule: the Mixed-Valence Fe42 Complex.Improved free energy profile for reduction of NO in cytochrome c dependent nitric oxide reductase (cNOR).Computational prediction for emission energy of iridium (III) complexes based on TDDFT calculations using exchange-correlation functionals containing various HF exchange percentages.Cluster size convergence for the energetics of the oxygen evolving complex in PSII.Photooxidation and photoaquation of iron hexacyanide in aqueous solution: A picosecond X-ray absorption study.Remarkable catalytic activity of dinitrogen-bridged dimolybdenum complexes bearing NHC-based PCP-pincer ligands toward nitrogen fixation.A protocol to evaluate one electron redox potential for iron complexes.What zeroth-order Hamiltonian for CASPT2 adiabatic energetics of Fe(II)N(6) architectures?Probing the structures of gas-phase rhodium cluster cations by far-infrared spectroscopy.Unsaturation and variable hapticity in binuclear azulene manganese carbonyl complexes.Dimerization of a fluorocarbyne complex to a tetrahedrane derivative: fluorocarbyne and difluoroacetylene cobalt carbonyl complexes.
P2860
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P2860
Reparameterization of hybrid functionals based on energy differences of states of different multiplicity
description
im Dezember 2001 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в грудні 2001
@uk
name
Reparameterization of hybrid f ...... ates of different multiplicity
@en
Reparameterization of hybrid f ...... ates of different multiplicity
@nl
type
label
Reparameterization of hybrid f ...... ates of different multiplicity
@en
Reparameterization of hybrid f ...... ates of different multiplicity
@nl
prefLabel
Reparameterization of hybrid f ...... ates of different multiplicity
@en
Reparameterization of hybrid f ...... ates of different multiplicity
@nl
P1476
Reparameterization of hybrid f ...... ates of different multiplicity
@en
P2093
Bernd Artur Hess
Oliver Salomon
P2888
P356
10.1007/S00214-001-0300-3
P577
2001-12-01T00:00:00Z