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Free energy calculation of extended defects through simulated alchemy: Application to Ni3Al antiphase boundaries

机译：通过模拟炼金术计算扩展缺陷的自由能：应用于Ni3al反相边界

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A. J. Skinner; J.V. Lill; J. Q. Broughton;
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年度 2007
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1. Application of the Hard Spheres Model to Determination of the Energy characteristics of Point Defects in Alloys Containing Antiphase Boundaries [J] . Baranov M.A., Starostenkov M.D. Metal Physics and Advanced Technologies . 1999,第12期

机译：硬球模型在确定含反相边界的合金中点缺陷的能量特征中的应用
2. Application of the Hard-Spheres' Model for Determination of the Energy Characteristics of Point Defects in Alloys with Antiphase Boundaries [J] . M. A. BARANOV, M. D. STAROSTENKOV Металлофизика и новейшие технологии: Науч.-теорет. журн. . 1997,第12期

机译：硬球模型在抗磷血界界面缺陷测定中的应用
3. Application of the Hard-Spheres' Model for Determination of the Energy Characteristics of Point Defects in Alloys with Antiphase Boundaries [J] . M. A. BARANOV, M. D. STAROSTENKOV Металлофизика и новейшие технологии: Науч.-теорет. журн. . 1997,第12期

机译：硬球模型在抗磷血界界面缺陷测定中的应用
4. ANTIPHASE BOUNDARY LIKE DEFECT INSIDE α"-MARTENSITE IN Ti-Nb-Al SHAPE MEMORY ALLOY [C] . Tomonari Inamura, Hee Young Kim, Hideki Hosoda, International Conference on Martensitic Transformations . 2009

机译：Ti-NB-AL形状记忆合金中α“散晶缺陷的抗磷酶边界
5. Improvements and Applications of Alchemical Free Energy, Constant pH and Accelerated Molecular Dynamics Calculations in the AMBER Molecular Dynamics Suite [D] . Mermelstein, Daniel Janson. 2018

机译：AMBER分子动力学套件中的炼金术自由能，恒定pH和加速分子动力学计算的改进和应用
6. Impact of domain knowledge on blinded predictions of binding energies by alchemical free energy calculations [O] . Antonia S. J. S. Mey, Jordi Juárez Jiménez, Julien Michel -1

机译：领域知识对炼金术自由能计算对结合能的盲目预测的影响
7. Virtual Double-System Single-Box: A Nonequilibrium Alchemical Technique for Absolute Binding Free Energy Calculations: Application to Ligands of the SARS-CoV-2 Main Protease [O] . Marina Macchiagodena, Marco Pagliai, Maurice Karrenbrock, 2020

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Free energy calculation of extended defects through simulated alchemy: Application to Ni3Al antiphase boundaries

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