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List of works by Rong-Zhen Liao

A Dinuclear Copper Complex Featuring a Flexible Linker as Water Oxidation Catalyst with an Activity Far Superior to Its Mononuclear Counterpart

scientific article published on 30 March 2020

A Dinuclear Ruthenium-Based Water Oxidation Catalyst: Use of Non-Innocent Ligand Frameworks for Promoting Multi-Electron Reactions

scientific article published on 29 April 2015

Bimetallic cooperative effect on O-O bond formation: copper polypyridyl complexes as water oxidation catalyst

scientific article published on 01 July 2018

Catalytic water oxidation by a molecular ruthenium complex: unexpected generation of a single-site water oxidation catalyst.

scientific article published on 6 May 2015

Comparison of QM-Only and QM/MM Models for the Mechanism of Tungsten-Dependent Acetylene Hydratase

article

Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase

scientific article published in August 2013

DFT studies of the degradation mechanism of methyl mercury activated by a sulfur-rich ligand

scientific article published on 28 January 2010

DFT study of the asymmetric nitroaldol (Henry) reaction catalyzed by a dinuclear Zn complex

scientific article published in May 2010

DFT study on the mechanism of Escherichia coli inorganic pyrophosphatase

scientific article (publication date: 7 May 2009)

Deciphering the chemoselectivity of nickel-dependent quercetin 2,4-dioxygenase

scientific article published on 01 June 2018

Determinants of regioselectivity and chemoselectivity in fosfomycin resistance protein FosA from QM/MM calculations

scientific article published on 28 January 2013

Dinuclear manganese complexes for water oxidation: evaluation of electronic effects and catalytic activity.

scientific article

Dipeptide hydrolysis by the dinuclear zinc enzyme human renal dipeptidase: mechanistic insights from DFT calculations

scientific article

Efficient and Stable Dye-Sensitized Solar Cells Based on a Tetradentate Copper(II/I) Redox Mediator

scientific article published on 31 August 2018

Efficient photochemical water oxidation by a dinuclear molecular ruthenium complex

scientific article published on 01 February 2015

Electrocatalytic water oxidation by a dinuclear copper complex in a neutral aqueous solution

scientific article published on 10 February 2015

Energetics for Proton Reduction in FeFe Hydrogenase

scientific article published on 04 December 2020

Energetics for the Mechanism of Nickel-Containing Carbon Monoxide Dehydrogenase

scientific article published on 29 May 2019

Highly Active Manganese-Based CO2 Reduction Catalysts with Bulky NHC Ligands: A Mechanistic Study

scientific article published on 25 June 2020

Highly efficient and site-selective [3 + 2] cycloaddition of carbene-derived ambident dipoles with ketenes for a straightforward synthesis of spiro-pyrrolidones

scientific article published on 13 July 2007

Intrinsic property of flavin mononucleotide controls its optical spectra in three redox states

scientific article published on 26 September 2011

Iron-Catalyzed Regiospecific Intermolecular Radical Cyclization of Anilines: Strategy for Assembly of 2,2-Disubstituted Indolines

scientific article published on 22 February 2018

Mechanism and selectivity of the dinuclear iron benzoyl-coenzyme A epoxidase BoxB.

scientific article

Mechanism for O-O bond formation in a biomimetic tetranuclear manganese cluster--A density functional theory study

scientific article published on 11 December 2014

Mechanism of Water Oxidation Catalyzed by a Mononuclear Iron Complex with a Square Polypyridine Ligand: A DFT Study

scientific article published on 30 March 2018

Mechanism of Water Oxidation Catalyzed by a Mononuclear Manganese Complex

scientific article published on 7 December 2016

Mechanism of mycolic acid cyclopropane synthase: a theoretical study

scientific article published on 02 February 2011

Mechanism of tungsten-dependent acetylene hydratase from quantum chemical calculations.

scientific article

Mechanism, reactivity, and selectivity of the iridium-catalyzed C(sp3)-H borylation of chlorosilanes

scientific article published on 4 December 2014

Metal-Ligand Cooperation in Single-Site Ruthenium Water Oxidation Catalysts: A Combined Experimental and Quantum Chemical Approach

scientific article published on 22 August 2018

Nonredox Metal Ions Promoted Olefin Epoxidation by Iron(II) Complexes with H2O2: DFT Calculations Reveal Multiple Channels for Oxygen Transfer.

scientific article

On the effect of varying constraints in the quantum mechanics only modeling of enzymatic reactions: the case of acetylene hydratase

scientific article published on 4 April 2013

Phosphate mono- and diesterase activities of the trinuclear zinc enzyme nuclease P1--insights from quantum chemical calculations.

scientific article published on August 2010

Phosphate monoester hydrolysis by trinuclear alkaline phosphatase; DFT study of transition States and reaction mechanism

scientific article published on 28 March 2014

Photocatalytic reduction of CO to CO and formate by a novel Co(ii) catalyst containing a cis-oxygen atom: photocatalysis and DFT calculations

scientific article published on 31 August 2018

Photosystem II like water oxidation mechanism in a bioinspired tetranuclear manganese complex

scientific article published on 08 December 2014

QM/MM Calculations Suggest Concerted O−O Bond Cleavage and Substrate Oxidation by Nonheme Diiron Toluene/o‐Xylene Monooxygenase

scientific article published in 2022

QM/MM Study of Tungsten-Dependent Benzoyl-Coenzyme A Reductase: Rationalization of Regioselectivity and Predication of W vs Mo Selectivity

scientific article published on 14 August 2018

Quantum Chemical Modeling of Enzymatic Reactions: The Case of Decarboxylation

scientific article published on 29 March 2011

Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis

scientific article

Quantum Chemical Study of the Mechanism of Water Oxidation Catalyzed by a Heterotrinuclear Ru2 Mn Complex

scientific article published on 05 February 2019

Quantum chemical studies of mechanisms for metalloenzymes.

scientific article published on 13 January 2014

Reaction mechanism of hydrogen evolution catalysed by Co and Fe complexes containing a tetra-dentate phosphine ligand - a DFT study

scientific article

Repair of DNA Dewar photoproduct to (6-4) photoproduct in (6-4) photolyase.

scientific article published on 29 August 2011

Synthesis of Deoxyglycosides by Desulfurization under UV Light

scientific article published on 9 June 2017

The mechanism of hydrogen evolution in Cu(bztpen)-catalysed water reduction: a DFT study.

scientific article published on June 2015

Theoretical Study of the Mechanism of the Nonheme Iron Enzyme EgtB.

scientific article

Theoretical investigation of the first-shell mechanism of acetylene hydration catalyzed by a biomimetic tungsten complex

scientific article published on 08 April 2011

Theoretical investigation of the reaction mechanism of the dinuclear zinc enzyme dihydroorotase

scientific article published in January 2008

Theoretical studies on photoisomerizations of (6-4) and Dewar photolesions in DNA.

scientific article published in November 2010

Theoretical studies on pyridoxal 5'-phosphate-dependent transamination of alpha-amino acids

scientific article published in September 2008

Theoretical studies on the isomerization mechanism of the ortho-green fluorescent protein chromophore

scientific article published in October 2012

Theoretical study of mechanism and selectivity of copper-catalyzed C-H bond amidation of indoles

scientific article published on 18 October 2011

Theoretical study of mechanism and stereoselectivity of catalytic Kinugasa reaction

scientific article published on 13 February 2015

Tungsten-dependent formaldehyde ferredoxin oxidoreductase: reaction mechanism from quantum chemical calculations

scientific article published on 05 April 2011

Unraveling the Mechanism and Regioselectivity of the B12-Dependent Reductive Dehalogenase PceA.

scientific article published on 26 July 2016

Visible light-triggered gel-to-sol transition in halogen-bond-based supramolecules

scientific article published on 23 July 2019

Visible-Light-Triggered Selective Intermolecular [2+2] Cycloaddition of Extended Enones: 2-Oxo-3-enoates and 2,4-Dien-1-ones with Olefins

scientific article published on 01 July 2019

Water-assisted transamination of glycine and formaldehyde

scientific article published on 30 March 2007

Why is the molybdenum-substituted tungsten-dependent formaldehyde ferredoxin oxidoreductase not active? A quantum chemical study

scientific article published on 25 November 2012

Why is the oxidation state of iron crucial for the activity of heme-dependent aldoxime dehydratase? A QM/MM study.

scientific article published on 30 July 2012

Zwitterion–Ag Complexes That Simultaneously Enhance Biofouling Resistance and Silver Binding Capability of Thin Film Composite Membranes

scientific article published on 23 April 2019

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