about
Insights into enzymatic halogenation from computational studiesMultireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group.Quantum Chemical Spin Densities for Radical Cations of Photosynthetic Pigment Models.Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex.Local spin analysis and chemical bonding.Spin states: discussion of an open problem.Assessment of various natural orbitals as the basis of large active space density-matrix renormalization group calculations.An assessment of pure, hybrid, meta, and hybrid-meta GGA density functional theory methods for open-shell systems: the case of the nonheme iron enzyme 8R-LOX.Spin density accuracy and distribution in azido Cu(II) complexes: A source function analysis.Entangled quantum electronic wavefunctions of the Mn₄CaO₅ cluster in photosystem II.Self-adaptive tensor network states with multi-site correlators.Acid-catalysed thermal cycloreversion of a diarylethene: a potential way for triggered release of stored light energy?Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen).Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal.Density-matrix renormalization group algorithm with multi-level active space.Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment.Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group.A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions.Many-bodyab initiostudy of antiferromagnetic{Cr7M}molecular ringsUnravelling the quantum-entanglement effect of noble gas coordination on the spin ground state of CUOSpin in density-functional theory
P2860
Q26828508-2E01F10A-433D-4C03-B7F8-1294C984F464Q37646323-BA794F7B-2E86-46B2-A4D0-EE30F4D72FABQ38788338-05E504FF-7FB7-4CB8-90D4-FB5385C6E49EQ41230962-7EACC3CF-1CE6-4C0F-8F40-BAED28DF6D3DQ43491635-817D3781-277A-4754-BB1A-D2C59B707862Q44758869-075F0BEF-88D3-4BC6-9046-17BF69E14A31Q45400938-D7CBE101-16CB-40DD-89DB-A7170C3760A7Q46189282-A45C96F8-A184-41E7-B72F-7B8F20496BC3Q47189705-937FB3C9-2687-4687-A7CC-C7F0B695936DQ47946866-468CEC12-7048-4336-A792-A45B48F7ECB5Q48046872-4695A1BC-3DCC-4F4D-89B0-D15AD5793C13Q48048597-47195774-76B0-4D5A-ABF3-78A3814EE5D0Q49060538-DC3095F4-AA93-4B47-90C3-A7E6DA7C8533Q50691706-15561CB4-CE78-4B81-AC97-9DCB688F672EQ50878384-167E9D94-A905-4FCB-9AAA-B305AF75DDC6Q50966515-00EBEDBB-F326-44A0-B7D9-9E6231B572F5Q51014561-AE55CD97-1183-47CE-B9F5-8FF1EC8E38DAQ53826890-CBE0A559-3F85-4882-89CF-37450B1BAE07Q57665253-325B64DC-124A-404D-ABFB-C1B421113E54Q57905316-F8F54CB0-BFC4-4374-8BFE-B043390F2D70Q57905339-C412CE8E-92E3-476D-81C7-D388BCDDF12B
P2860
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
2012年论文
@zh
2012年论文
@zh-cn
name
Accurate ab Initio Spin Densities
@ast
Accurate ab Initio Spin Densities
@en
type
label
Accurate ab Initio Spin Densities
@ast
Accurate ab Initio Spin Densities
@en
prefLabel
Accurate ab Initio Spin Densities
@ast
Accurate ab Initio Spin Densities
@en
P2860
P50
P356
P1476
Accurate ab Initio Spin Densities
@en
P2093
Konrad H Marti
P2860
P304
P356
10.1021/CT300211J
P577
2012-04-26T00:00:00Z