Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics.
about
Metal Ion Modeling Using Classical MechanicsExperimental and theoretical identification of the Fe(vii) oxidation state in FeO4().General low-temperature reaction pathway from precursors to monomers before nucleation of compound semiconductor nanocrystals.Perspective: Quantum mechanical methods in biochemistry and biophysics.The discovery of Mo(III) in FeMoco: reuniting enzyme and model chemistry.Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms.Mono- and binuclear non-heme iron chemistry from a theoretical perspective.Density functional theory calculations on the active site of biotin synthase: mechanism of S transfer from the Fe(2)S(2) cluster and the role of 1st and 2nd sphere residues.Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex.Retuning the Catalytic Bias and Overpotential of a [NiFe]-Hydrogenase via a Single Amino Acid Exchange at the Electron Entry/Exit Site.A deterministic alternative to the full configuration interaction quantum Monte Carlo method.Time-dependent N-electron valence perturbation theory with matrix product state reference wavefunctions for large active spaces and basis sets: Applications to the chromium dimer and all-trans polyenes.Binding of Reactive Oxygen Species at Fe-S Cubane Clusters.Non-orthogonal internally contracted multi-configurational perturbation theory (NICPT): Dynamic electron correlation for large, compact active spaces.Investigation of challenging spin systems using Monte Carlo configuration interaction and the density matrix renormalization group.Self-adaptive tensor network states with multi-site correlators.DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes.The unique fold and lability of the [2Fe-2S] clusters of NEET proteins mediate their key functions in health and disease.A state interaction spin-orbit coupling density matrix renormalization group method.Hilbert space renormalization for the many-electron problem.Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors.Density-matrix renormalization group algorithm with multi-level active space.Quantum Monte Carlo Calculations in Solids with Downfolded Hamiltonians.A general non-Abelian density matrix renormalization group algorithm with application to the C2 dimer.Communication: Active space decomposition with multiple sites: density matrix renormalization group algorithm.Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group.Communication: A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states.EPR spectroscopy of complex biological iron-sulfur systems.Geometries of low spin states of multi-centre transition metal complexes through extended broken symmetry variational Monte Carlo.A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions.A [3Fe–3S]3+ cluster with exclusively μ-sulfide donors
P2860
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P2860
Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics.
description
2014 nî lūn-bûn
@nan
2014年の論文
@ja
2014年学术文章
@wuu
2014年学术文章
@zh
2014年学术文章
@zh-cn
2014年学术文章
@zh-hans
2014年学术文章
@zh-my
2014年学术文章
@zh-sg
2014年學術文章
@yue
2014年學術文章
@zh-hant
name
Low-energy spectrum of iron-su ...... ny-particle quantum mechanics.
@en
Low-energy spectrum of iron-su ...... ny-particle quantum mechanics.
@nl
type
label
Low-energy spectrum of iron-su ...... ny-particle quantum mechanics.
@en
Low-energy spectrum of iron-su ...... ny-particle quantum mechanics.
@nl
prefLabel
Low-energy spectrum of iron-su ...... ny-particle quantum mechanics.
@en
Low-energy spectrum of iron-su ...... ny-particle quantum mechanics.
@nl
P2860
P356
P1433
P1476
Low-energy spectrum of iron-su ...... ny-particle quantum mechanics.
@en
P2093
Garnet Kin-Lic Chan
Sandeep Sharma
P2860
P2888
P304
P356
10.1038/NCHEM.2041
P577
2014-08-31T00:00:00Z