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A New Algorithm for Efficient Direct Dynamics Calculations of Large-Curvature Tunneling and Its Application to Radical Reactions with 9-15 Atoms

机译：一种新的大曲率隧道直接动力学计算新算法及其在9-15原子自由基反应中的应用

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Donald G. Truhlar;
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年度 2005
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1. Interpolated Algorithm for Large-Curvature Tunneling Calculations of Transmission Coefficients for Variational Transition State Theory Calculations of Reaction Rates [J] . Antonio Fernandez-Ramos, Donald G. Truhlar, Jose C. Corchado, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2002,第19期

机译：变系数过渡态理论反应速率的传输系数大曲率隧道计算的插值算法
2. PARAMETERIZATION OF NDDO WAVEFUNCTIONS USING GENETIC ALGORITHMS - AN EVOLUTIONARY APPROACH TO PARAMETERIZING POTENTIAL ENERGY SURFACES AND DIRECT DYNAMICS CALCULATIONS FOR ORGANIC REACTIONS [J] . Rossi I., Truhlar DG. Chemical Physics Letters . 1995,第3期

机译：使用遗传算法对NDDO波函数进行参数化-一种有机势能参数化和直接动力学计算参数化的进化方法
3. PARAMETERIZATION OF NDDO WAVEFUNCTIONS USING GENETIC ALGORITHMS - AN EVOLUTIONARY APPROACH TO PARAMETERIZING POTENTIAL ENERGY SURFACES AND DIRECT DYNAMICS CALCULATIONS FOR ORGANIC REACTIONS [J] . Rossi I., Truhlar DG. Chemical Physics Letters . 1995,第3期

机译：使用遗传算法对NDDO波函数进行参数化-一种有机势能参数化和直接动力学计算参数化的进化方法
4. REACTIVITY-STRUCTURE BASED RATE ESTIMATION RULES FOR ALKYL RADICAL H- ATOM SHIFT AND ALKENYL RADICAL CYCLOADDITION REACTIONS [C] . Kun Wang, Stephanie M. Villano, Anthony M. Dean ACS National Meeting Exhibition . 2015

机译：基于反应性结构的烷基自由基H-原子移位和链烯基环加成反应的速率估计规则
5. Tunneling in hydrogen atom transfer reactions of ruthenium complexes, nitroxyl radicals, and hydroxylamines. [D] . Wu, Adam Cheng-Hong. 2008

机译：钌络合物，硝氧基自由基和羟胺在氢原子转移反应中的隧穿。
6. Nitroxyl Radical plus Hydroxylamine Pseudo Self-Exchange Reactions: Tunneling in Hydrogen Atom Transfer [O] . Adam Wu, Elizabeth A. Mader, Ayan Datta, -1

机译：氮氧自由基加羟胺伪自交换反应：隧道中的氢原子转移
7. Heavy‐Atom Tunneling Calculations in Thirteen Organic Reactions: Tunneling Contributions are Substantial, and Bell's Formula Closely Approximates Multidimensional Tunneling at ≥250 K [O] . Charles Doubleday, Randy Armas, Dana Walker, 2017

机译：十三个有机反应中的重型原子隧道计算：隧道贡献是大量的，贝尔的配方非常近似多维隧道≥250k
8. Phenomenological Manifestations of Large-Curvature Tunneling in Hydride-Transfer Reactions [R] . Kreevoy, M. M., Ostovic, D., Truhlar, D. G., 1986

机译：氢化物转移反应中大曲率隧穿的现象学表现

A New Algorithm for Efficient Direct Dynamics Calculations of Large-Curvature Tunneling and Its Application to Radical Reactions with 9-15 Atoms

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