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Broken Symmetry DFT Calculations/Analysis for Oxidized and Reduced Dinuclear Center in Cytochrome c Oxidase: Relating Structures, Protonation States, Energies, and Mössbauer Properties in ba3 Thermus thermophilus

机译：细胞色素C氧化酶中氧化和减少的二核中心的破裂对称性DFT计算/分析：BA3 Thermusthiveophilus中的结构，质子态，能量和Mössbauer属性相关

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Wen-Ge Han Du; Louis Noodleman;
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1. Broken Symmetry DFT Calculations/Analysis for Oxidized and Reduced Dinuclear Center in Cytochrome c Oxidase: Relating Structures, Protonation States, Energies, and Mossbauer Properties in ba(3) Thermus thermophilus [J] . Du Wen-Ge Han, Noodleman Louis Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 2015,第15期

机译：细胞色素c氧化酶中氧化和还原的双核中心的对称破坏性DFT计算/分析：ba（3）Thermus thermophilus中的相关结构，质子化状态，能量和Mossbauer性质
2. A broken-symmetry density functional study of structures, energies, and protonation states along the catalytic O-O bond cleavage pathway in ba(3) cytochrome c oxidase from Thermus thermophilus [J] . Du Wen-Ge Han, Gotz Andreas W., Yang Longhua, Physical chemistry chemical physics: PCCP . 2016,第31期

机译：破坏对称的密度泛函研究结构，能量和质子态沿嗜热栖热菌的ba（3）细胞色素c氧化酶的催化O-O键裂解途径。
3. A broken-symmetry density functional study of structures, energies, and protonation states along the catalytic O-O bond cleavage pathway in ba(3) cytochrome c oxidase from Thermus thermophilus [J] . Du Wen-Ge Han, Gotz Andreas W., Yang Longhua, Physical chemistry chemical physics: PCCP . 2016,第31期

机译：破坏对称的密度泛函研究结构，能量和质子态沿嗜热栖热菌的ba（3）细胞色素c氧化酶的催化O-O键裂解途径。
4. Analysis of the Symmetry Properties of Large Periodic Magnetic Systems, to Reduce the Computation Time of the Calculation of the Magnetostatic Dipolar Energy [C] . Iván Cabria IEEE International Conference on Green Computing and Communications;IEEE International Conference on Cyber, Physical and Social Computing;IEEE International Conference on Internet of Things;IEEE International Conference on Smart Data . 2018

机译：分析大周期磁系统的对称性，以减少静磁偶极能量计算的计算时间
5. Broken Symmetry DFT Calculations/Analysis for Oxidizedand Reduced Dinuclear Center in Cytochrome c Oxidase:Relating Structures Protonation States Energies and MössbauerProperties in ba3Thermus thermophilus [O] . Wen-Ge Han Du, Louis Noodleman, * -1

机译：氧化后对称对称DFT的计算/分析和还原的细胞色素c氧化酶双核中心：有关结构质子化状态能量和莫斯鲍尔Ba3Thermus thermophilus的性质
6. Studies of proton pumping mechanism in BA3 type cytochrome oxidase of thermus thermophilus and CBB3 type cytochrome oxidase of vibrio cholerae [O] . Chang Hsin-Yang 2010

机译：嗜热嗜热杆菌Ba3型细胞色素氧化酶和霍乱弧菌CBB3型细胞色素氧化酶的质子泵浦机制研究

Broken Symmetry DFT Calculations/Analysis for Oxidized and Reduced Dinuclear Center in Cytochrome c Oxidase: Relating Structures, Protonation States, Energies, and Mössbauer Properties in ba3 Thermus thermophilus

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