1.
Ab initio Molecular Dynamics Simulations of High-Density Hydrogen
高密度氢的从头计算分子动力学模拟
2.
Ab initio Calculation on Propadiene Molecule;
丙二烯分子结构的量子化学从头计算
3.
Studies on the Hydration of Adenine in Terms of Ab Initio and ABEEM/MM Fluctuating Charge Molecular Force Field
应用从头计算和ABEEM/MM浮动电荷分子力场研究腺嘌呤的水合作用
4.
Classical and Ab Initio Molecular Dynamics Study of the Catalytic Core of Kinesin;
分子动力学与从头分子动力学对分子马达kinesin催化核心的研究
5.
The ab Initio and Dynamics Study of Triatomic Reaction System
三原子体系反应的从头算及动力学研究
6.
Quantum Chemistry Ab Initio Calculation of Vibration Spectrum of β-elemene
β-榄香烯振动光谱的量子化学从头计算
7.
The Quantum Dynamics Calculation of Atom-Polyatomic Reaction Systems;
单原子—多原子分子反应体系的量子动力学计算
8.
Molecular Dynamics Computing System Based on FPGA
基于FPGA的分子动力学计算系统
9.
Spin-Orbit Ab Initio Calculation of Photodissociation of Methyl Iodide
CH_3I分子的光解离的自旋—轨道从头计算
10.
Structure and Ab initio Calculation on AlI and AlI_2 Molecule
AlI,AlI_2分子的结构与从头计算
11.
Molecular Dynamics Simulation of Strength of Single Crystal Cu under Different Pressure
不同压力下单晶铜强度的分子动力学计算
12.
GPU Acceleration of Nonbonded Forces for Molecular Dynamics Simulation
使用GPU加速分子动力学模拟中的非绑定力计算
13.
Time-dependent Wave Packet Calculations on Photodissociation Dynamics of Diatomic Molecules;
双原子分子光解动力学的含时波包计算研究
14.
Ab initio calculation on hydrogen-bond of system of gas hydrate and kinetics inhibitor of acylamide
酰胺类动力学抑制剂在水合物体系中形成氢键从头计算
15.
The Studies of Vibiational Spectrum of Molecule CH_2, H_2S and HCN;
CH_2，H_2S，HCN分子振动光谱的从头算研究
16.
Computer Aided Dynamic Analysis in Mechanical Engineering
计算机辅助动力学分析
17.
AB Initio Molecular Dynamics Study of the Hydrogen Bonding in Liquid Water;
液态水分子间氢键相互作用的从头分子动力学研究
18.
Parallel Computation Research about Molecular Dynamics Based on CPU-GPU Cluster
基于CPU-GPU集群的分子动力学并行计算研究