LOBA: a localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidation catalyst.
about
Manganese-Cobalt Oxido Cubanes Relevant to Manganese-Doped Water Oxidation Catalysts.Tuning the electronic and photophysical properties of heteroleptic iridium(III) phosphorescent emitters through ancillary ligand substitution: a theoretical perspective.Bioinspired design of redox-active ligands for multielectron catalysis: effects of positioning pyrazine reservoirs on cobalt for electro- and photocatalytic generation of hydrogen from water.Unraveling the mystery of "tech red" - a volatile technetium oxide.Oxidation state changes and electron flow in enzymatic catalysis and electrocatalysis through Wannier-function analysis.Orbitals with intermediate localization and low coupling: spanning the gap between canonical and localized orbitals.Proton transfer or hemibonding? The structure and stability of radical cation clusters.Computational Modeling of Cobalt-Based Water Oxidation: Current Status and Future Challenges.Probing the oxidation state of transition metal complexes: a case study on how charge and spin densities determine Mn L-edge X-ray absorption energies
P2860
Q41357695-4C019121-8604-4CC3-A940-185638A95454Q43525522-D4D98355-7132-4EA6-A209-9B5E19EF42E6Q43588057-D0F256F2-0D3D-4CC7-99BF-CA1BDF9719E6Q50016013-20D6EDCC-680F-4A57-B574-1E69B1CCB101Q50063940-BEE4E6E4-081A-431B-BE4F-416F21AFF281Q50885949-13694154-954F-4C8C-84AD-D85FE66790FAQ51168287-61851FEE-A282-4777-A5E2-9C8312CF09D6Q55232868-99E05556-E99C-474E-BA77-4D5324A5F47CQ57496146-38D191AE-0311-43FF-8D30-893D95F8AD7B
P2860
LOBA: a localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidation catalyst.
description
2009 nî lūn-bûn
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2009年の論文
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2009年学术文章
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name
LOBA: a localized orbital bond ...... odel water oxidation catalyst.
@en
LOBA: a localized orbital bond ...... odel water oxidation catalyst.
@nl
type
label
LOBA: a localized orbital bond ...... odel water oxidation catalyst.
@en
LOBA: a localized orbital bond ...... odel water oxidation catalyst.
@nl
prefLabel
LOBA: a localized orbital bond ...... odel water oxidation catalyst.
@en
LOBA: a localized orbital bond ...... odel water oxidation catalyst.
@nl
P356
P1476
LOBA: a localized orbital bond ...... model water oxidation catalyst
@en
P2093
Alex J W Thom
Martin Head-Gordon
P2860
P304
11297-11304
P356
10.1039/B915364K
P407
P577
2009-10-19T00:00:00Z