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1. Full Text Convergence in the QM‐only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase
by Liao, Rong‐Zhen and Thiel, Walter
Journal of computational chemistry, ISSN 0192-8651, 10/2013, Volume 34, Issue 27, pp. 2389 - 2397
quantum mechanics/molecular mechanics | enzyme reactions | convergence | acetylene hydratase | quantum mechanics‐only | quantum mechanics-only | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Models, Molecular | Thermodynamics | Protein Conformation | Hydro-Lyases - metabolism | Hydro-Lyases - chemistry | Case studies | Enzymes | Models | Analysis | Quantum theory | Acetylene | Geometry | Molecular physics | Chemical reactions | Molecular chemistry | Quantum physics | Electrostatics | Index Medicus
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2. Full Text Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis
by Liao, Rong‐Zhen and Siegbahn, Per E. M
ChemSusChem, ISSN 1864-5631, 11/2017, Volume 10, Issue 22, pp. 4236 - 4263
reaction mechanisms | density functional calculations | homogeneous catalysis | water chemistry | transition metals | Science & Technology - Other Topics | Physical Sciences | Green & Sustainable Science & Technology | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Quantum Theory | Solar Energy | Models, Chemical | Oxidation-Reduction | Oxygen - chemistry | Water - chemistry | Sunlight | Catalysis | Transition Elements | Coordination Complexes - chemistry | Photochemical Processes | Oxidation-reduction reaction | Models | Analysis | Solar energy | Transition metals | Ruthenium | Quantum chemistry | Catalysts | Chemical bonds | Oxidation | Modelling | Iridium | Coordination compounds | Photosynthesis | Manganese | Energy storage | Index Medicus
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3. Full Text Electrocatalytic Water Oxidation by a Dinuclear Copper Complex in a Neutral Aqueous Solution
by Su, Xiao‐Jun and Gao, Meng and Jiao, Lei and Liao, Rong‐Zhen and Siegbahn, Per E. M and Cheng, Jin‐Pei and Zhang, Ming‐Tian
Angewandte Chemie (International ed.), ISSN 1433-7851, 04/2015, Volume 54, Issue 16, pp. 4909 - 4914
OO coupling | copper | homogeneous catalysis | water oxidation | superoxide complexes | Copper | O-O coupling | Superoxide complexes | Homogeneous catalysis | Water oxidation | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Copper compounds | Oxidation-reduction reaction | Superoxide | Catalysis | Stability | BONDING | SOLUTIONS | LIGANDS | Aqueous solutions | Oxidation | Coordination compounds | JOINING | CATALYSTS | COPPER COMPOUNDS | MATHEMATICAL ANALYSIS | WATER
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4. Full Text Comparison of QM-Only and QM/MM Models for the Mechanism of Tungsten-Dependent Acetylene Hydratase
by Liao, Rong-Zhen and Thiel, Walter
Journal of chemical theory and computation, ISSN 1549-9618, 10/2012, Volume 8, Issue 10, pp. 3793 - 3803
Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology
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5. Full Text Quantum Chemical Studies of Mechanisms for Metalloenzymes
by Blomberg, Margareta R. A and Borowski, Tomasz and Himo, Fahmi and Liao, Rong-Zhen and Siegbahn, Per E. M
Chemical reviews, ISSN 0009-2665, 04/2014, Volume 114, Issue 7, pp. 3601 - 3658
Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Nitrogenase - metabolism | Oxidoreductases - metabolism | Nitrogenase - chemistry | Cytochrome P-450 Enzyme System - metabolism | Oxygenases - chemistry | Hydrogenase - chemistry | Oxidoreductases - chemistry | Photosystem II Protein Complex - metabolism | Coenzymes - metabolism | Cytochrome P-450 Enzyme System - chemistry | Hydrogenase - metabolism | Metalloproteins - metabolism | Quantum Theory | Metalloproteins - chemistry | Heme - chemistry | Oxygenases - metabolism | Photosystem II Protein Complex - chemistry | Coenzymes - chemistry | Research | Chemical properties | Quantum chemistry | Metalloenzymes | Enzymes | Biochemistry | Iron | Catalysis | Copper | Index Medicus
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6. Full Text Controlled partial transfer hydrogenation of quinolines by cobalt-amido cooperative catalysis
by Pang, Maofu and Chen, Jia-Yi and Zhang, Shengjie and Liao, Rong-Zhen and Tung, Chen-Ho and Wang, Wenguang
Nature communications, ISSN 2041-1723, 03/2020, Volume 11, Issue 1, pp. 1249 - 1249
Science & Technology - Other Topics | Multidisciplinary Sciences | Science & Technology | Quinolines | Reduction | Regioselectivity | Catalysts | Quinoline | Catalysis | Hydrogenation | Cobalt | Substrates | Room temperature | Functional groups | Organic compounds | Index Medicus
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