New electron correlation theories for transition metal chemistry.
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Accurate ab Initio Spin DensitiesMultireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group.Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems.Photophysical properties and the NO photorelease mechanism of a ruthenium nitrosyl model complex investigated using the CASSCF-in-DFT embedding approach.Quantum Chemical Spin Densities for Radical Cations of Photosynthetic Pigment Models.Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms.A time-dependent formulation of multi-reference perturbation theory.Tree Tensor Network State with Variable Tensor Order: An Efficient Multireference Method for Strongly Correlated Systems.Multiconfigurational Effects in Theoretical Resonance Raman Spectra.Spectroscopic accuracy directly from quantum chemistry: application to ground and excited states of beryllium dimer.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.Communication: Active-space decomposition for molecular dimers.Dinuclear Iron(II) Spin-Crossover Compounds: A Theoretical Study.Excited states from modified coupled cluster methods: Are they any better than EOM CCSD?Self-adaptive tensor network states with multi-site correlators.Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory.Electron-vibration entanglement in the Born-Oppenheimer description of chemical reactions and spectroscopy.Projector Quantum Monte Carlo Method for Nonlinear Wave Functions.A state interaction spin-orbit coupling density matrix renormalization group method.Hilbert space renormalization for the many-electron problem.An efficient matrix product operator representation of the quantum chemical Hamiltonian.Multireference linearized coupled cluster theory for strongly correlated systems using matrix product states.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.A general non-Abelian density matrix renormalization group algorithm with application to the C2 dimer.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.Communication: the description of strong correlation within self-consistent Green's function second-order perturbation theory.Efficient tree tensor network states (TTNS) for quantum chemistry: generalizations of the density matrix renormalization group algorithm.Construction of CASCI-type wave functions for very large active spaces.Measuring multi-configurational character by orbital entanglementDensity matrix renormalization group with efficient dynamical electron correlation through range separationHydrogenases and oxygenSpin in density-functional theoryQuantum-information analysis of electronic states of different molecular structures
P2860
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P2860
New electron correlation theories for transition metal chemistry.
description
article científic
@ca
article scientifique
@fr
articolo scientifico
@it
artigo científico
@pt
bilimsel makale
@tr
scientific article published on 13 January 2011
@en
vedecký článok
@sk
vetenskaplig artikel
@sv
videnskabelig artikel
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vědecký článek
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name
New electron correlation theories for transition metal chemistry.
@en
New electron correlation theories for transition metal chemistry.
@nl
type
label
New electron correlation theories for transition metal chemistry.
@en
New electron correlation theories for transition metal chemistry.
@nl
prefLabel
New electron correlation theories for transition metal chemistry.
@en
New electron correlation theories for transition metal chemistry.
@nl
P2860
P356
P1476
New electron correlation theories for transition metal chemistry.
@en
P2093
Konrad H Marti
P2860
P304
P356
10.1039/C0CP01883J
P407
P577
2011-01-13T00:00:00Z