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Quantum Wavepacket Ab Initio Molecular Dynamics: An Approach for Computing Dynamically Averaged Vibrational Spectra Including Critical Nuclear Quantum Effects

机译：量子波包ab initio分子动力学：计算包含临界核量子效应的动态平均振动光谱的方法

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Isaiah Sumner; Srinivasan S. Iyengar;
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年度 2015
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1. Quantum Wavepacket Ab Initio Molecular Dynamics: An Approach for Computing Dynamically Averaged Vibrational Spectra Including Critical Nuclear Quantum Effects [J] . Isaiah Sumner, Srinivasan S. Iyengar The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2007,第41期

机译：量子波包从头算分子动力学：一种计算包括临界核量子效应在内的动态平均振动光谱的方法
2. Computing Vibrational Properties in Hydrogen-Bonded Systems Using Quantum Wavepacket Ab Initio Molecular Dynamics [J] . Iyengar SS International Journal of Quantum Chemistry . 2009,第15期

机译：使用量子波包从头算分子动力学计算氢键系统的振动特性
3. Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics [J] . John Christopher, Spura Thomas, Habershon Scott, Physical review, E . 2016,第4aPta1期

机译：量子环聚合物收缩方法：与从头算分子动力学相比，无需增加计算成本即可包含核量子效应
4. Ab Initio Molecular Orbital-Configuration Interaction Based Quantum Master Equation (MOQME) Approach to the Dynamic First Hyperpolarizabilities of Asymmetric π-Conjugated Systems [C] . Ryohei Kishi, Hiroaki Fujii, Takuya Minami, International Conference of Computational Methods in Sciences and Engineering . 2015

机译：AB Initio分子轨道配置相互作用的量子母部方程（MoQME）接近不对称π-共轭系统的动态第一超积分
5. Quantum wavepacket ab initio molecular dynamics: Simulating quantum nuclear effects in complex systems. [D] . Sumner, Isaiah. 2010

机译：量子波包从头开始分子动力学：模拟复杂系统中的量子核效应。
6. Interfacing ab initio Quantum Mechanical Method with Classical Drude Osillator Polarizable Model for Molecular Dynamics Simulation of Chemical Reactions [O] . Zhenyu Lu, Yingkai Zhang -1

机译：从头开始的量子力学方法与经典Drude振荡器极化模型的接口用于化学反应的分子动力学模拟
7. Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics [O] . John, Christopher, Spura, Thomas, Habershon, Scott, 2016

机译：量子环聚合物收缩方法：与从头算分子动力学相比，无需增加计算成本即可包含核量子效应
8. Intramolecular Vibrational Dynamics Including Rotational Degrees of Freedom. Chaos and Quantum Spectra. [R] . Dai, H. L., Field, R. W., Kinsey, J. L. 1985

机译：包含转动自由度的分子内振动动力学。混沌与量子光谱。

Quantum Wavepacket Ab Initio Molecular Dynamics: An Approach for Computing Dynamically Averaged Vibrational Spectra Including Critical Nuclear Quantum Effects

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