Search details
1.
Oxygen-evolving photosystem II structures during S1-S2-S3 transitions.
Nature
; 626(7999): 670-677, 2024 Feb.
Article
in English
| MEDLINE | ID: mdl-38297122
2.
Theoretical elucidation of the structure, bonding, and reactivity of the CaMn4Ox clusters in the whole Kok cycle for water oxidation embedded in the oxygen evolving center of photosystem II. New molecular and quantum insights into the mechanism of the O-O bond formation.
Photosynth Res
; 2023 Nov 09.
Article
in English
| MEDLINE | ID: mdl-37945776
3.
The Nature of the Chemical Bonds of High-Valent Transition-Metal Oxo (M=O) and Peroxo (MOO) Compounds: A Historical Perspective of the Metal Oxyl-Radical Character by the Classical to Quantum Computations.
Molecules
; 28(20)2023 Oct 16.
Article
in English
| MEDLINE | ID: mdl-37894598
4.
UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)2 O2 (NHCHCO2 )4 : Scope and applicability of Heisenberg model.
J Comput Chem
; 40(2): 333-341, 2019 Jan 15.
Article
in English
| MEDLINE | ID: mdl-30341945
5.
Theoretical and computational investigations of geometrical, electronic and spin structures of the CaMn4 OX (X = 5, 6) cluster in the Kok cycle Si (i = 0-3) of oxygen evolving complex of photosystem II.
Physiol Plant
; 166(1): 44-59, 2019 May.
Article
in English
| MEDLINE | ID: mdl-30847925
6.
Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and Poly-Nuclear Transition Metal Systems.
Molecules
; 24(4)2019 Feb 25.
Article
in English
| MEDLINE | ID: mdl-30823580
7.
Large-scale QM/MM calculations of the CaMn4O5 cluster in the S3 state of the oxygen evolving complex of photosystem II. Comparison between water-inserted and no water-inserted structures.
Faraday Discuss
; 198: 83-106, 2017 06 02.
Article
in English
| MEDLINE | ID: mdl-28276543
8.
Chemical Equilibrium Models for the S3 State of the Oxygen-Evolving Complex of Photosystem II.
Inorg Chem
; 55(2): 502-11, 2016 Jan 19.
Article
in English
| MEDLINE | ID: mdl-26717045
9.
Geometric and electronic structures of the synthetic Mn4CaO4 model compound mimicking the photosynthetic oxygen-evolving complex.
Phys Chem Chem Phys
; 18(16): 11330-40, 2016 Apr 28.
Article
in English
| MEDLINE | ID: mdl-27055567
10.
Similarities of artificial photosystems by ruthenium oxo complexes and native water splitting systems.
Proc Natl Acad Sci U S A
; 109(39): 15600-5, 2012 Sep 25.
Article
in English
| MEDLINE | ID: mdl-22761310
11.
Water oxidation chemistry of a synthetic dinuclear ruthenium complex containing redox-active quinone ligands.
Inorg Chem
; 53(8): 3973-84, 2014 Apr 21.
Article
in English
| MEDLINE | ID: mdl-24694023
12.
Theoretical investigation on nearsightedness of finite model and molecular systems based on linear response function analysis.
Molecules
; 19(9): 13358-73, 2014 Aug 29.
Article
in English
| MEDLINE | ID: mdl-25178060
13.
Biological approaches to artificial photosynthesis, fundamental processes and theoretical approaches: general discussion.
Faraday Discuss
; 198: 147-168, 2017 06 02.
Article
in English
| MEDLINE | ID: mdl-28534894
14.
Roles of the Flexible Primary Coordination Sphere of the Mn4CaOx Cluster: What Are the Immediate Decay Products of the S3 State?
J Phys Chem B
; 126(38): 7212-7228, 2022 09 29.
Article
in English
| MEDLINE | ID: mdl-36107406
15.
Potential energy curve for ring-opening reactions: comparison between broken-symmetry and multireference coupled cluster methods.
J Phys Chem A
; 115(22): 5625-31, 2011 Jun 09.
Article
in English
| MEDLINE | ID: mdl-21568304
16.
Reinvestigation of the reaction of ethylene and singlet oxygen by the approximate spin projection method. Comparison with multireference coupled-cluster calculations.
J Phys Chem A
; 114(30): 7967-74, 2010 Aug 05.
Article
in English
| MEDLINE | ID: mdl-20666543
17.
Multireference character of 1,3-dipolar cycloaddition of ozone with ethylene and acrylonitrile.
J Phys Chem A
; 114(45): 12116-23, 2010 Nov 18.
Article
in English
| MEDLINE | ID: mdl-20979405
18.
Electroconductive porous coordination polymer Cu[Cu(pdt)2] composed of donor and acceptor building units.
Inorg Chem
; 48(19): 9048-50, 2009 Oct 05.
Article
in English
| MEDLINE | ID: mdl-19067544
19.
Hybrid-DFT study on electronic structures of the active site of sweet potato purple acid phosphatase: the origin of stronger antiferromagnetic couplings than other purple acid phosphatases.
J Phys Chem A
; 113(17): 5099-104, 2009 Apr 30.
Article
in English
| MEDLINE | ID: mdl-19354205
20.
Theoretical investigation of thermal decomposition of peroxidized coelenterazines with and without external perturbations.
J Phys Chem A
; 113(52): 15171-87, 2009 Dec 31.
Article
in English
| MEDLINE | ID: mdl-19877684