Detalhe da pesquisa
1.
Oxygen-evolving photosystem II structures during S1-S2-S3 transitions.
Nature
; 626(7999): 670-677, 2024 Feb.
Artigo
em Inglês
| 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.
Artigo
em Inglês
| 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.
Artigo
em Inglês
| 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.
Artigo
em Inglês
| 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.
Artigo
em Inglês
| 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.
Artigo
em Inglês
| 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.
Artigo
em Inglês
| 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.
Artigo
em Inglês
| 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.
Artigo
em Inglês
| 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.
Artigo
em Inglês
| 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.
Artigo
em Inglês
| 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.
Artigo
em Inglês
| 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.
Artigo
em Inglês
| 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.
Artigo
em Inglês
| 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.
Artigo
em Inglês
| 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.
Artigo
em Inglês
| 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.
Artigo
em Inglês
| 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.
Artigo
em Inglês
| MEDLINE | ID: mdl-19067544
19.
Theoretical investigation of thermal decomposition of peroxidized coelenterazines with and without external perturbations.
J Phys Chem A
; 113(52): 15171-87, 2009 Dec 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-19877684
20.
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.
Artigo
em Inglês
| MEDLINE | ID: mdl-19354205