首页> 外文OA文献 >Combining Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) with Molecular Mechanics by the Generalized Hybrid Orbital (GHO) Method

【2h】

Combining Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) with Molecular Mechanics by the Generalized Hybrid Orbital (GHO) Method

机译：用广义混合轨道（GHO）方法将自洽 - 电荷密度 - 功能紧束缚（sCC-DFTB）与分子力学相结合

页面导航

著录项
引文网络
相似文献
相关主题

著录项

作者
Jingzhi Pu; Jiali Gao; Donald G. Truhlar;
展开▼
作者单位

展开▼
年度 2004
总页数
原文格式 PDF
正文语种
中图分类

相似文献

外文文献
中文文献
专利

1. Combining Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB)with Molecular Mechanics by the Generalized Hybrid Orbital (GHO)Method [J] . Jingzhi Pu, Jiali Gao, Donald G.Truhlar The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第25期

机译：广义杂化轨道（GHO）方法将自洽电荷密度函数紧密结合（SCC-DFTB）与分子力学相结合
2. Combining Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB)with Molecular Mechanics by the Generalized Hybrid Orbital (GHO)Method [J] . Jingzhi Pu, Jiali Gao, Donald G.Truhlar The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第25期

机译：广义杂化轨道（GHO）方法将自洽电荷密度函数紧密结合（SCC-DFTB）与分子力学相结合
3. Generalized Hybrid Orbital (GHO) Method for Combining Ab Initio Hartree-Fock Wave Functions with Molecular Mechanics [J] . Jingzhi Pu, Jiali Gao, and Donald G. Truhlar The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第4期

机译：从头算Hartree-Fock波函数与分子力学相结合的广义混合轨道（GHO）方法
4. Early events when heating 5,5'-bis(2,4,6-trinitrophenyl)-2,2-bi(1,3,4-oxadiazole): Self-consistent charge density-functional tight-binding molecular dynamics simulations [C] . Huaiyu Jiang, Qingjie Jiao Seminar on new trends in research of energetic materials . 2019

机译：加热5,5'-双（2,4,6-三硝基苯基）-2,2-bi（1,3,4-恶二唑）时的早期事件：自洽电荷密度-功能紧密结合分子动力学模拟
5. Mixed ab initio quantum mechanics/molecular mechanics methods using frozen orbitals with applications to peptides and proteins. [D] . Philipp, Dean Michael. 1998

机译：使用冻结轨道的混合从头量子力学/分子力学方法，并应用于肽和蛋白质。
6. Generalized Hybrid-Orbital Method for Combining Density Functional Theory with Molecular Mechanicals [O] . Dr. Jingzhi Pu, Prof. Jiali Gao, Prof. Donald G. Truhlar -1

机译：密度泛函理论与分子力学相结合的广义混合轨道方法
7. Generalized hybrid orbital (GHO) method for combining Ab initio Hartree-Fock wave functions with molecular mechanics [O] . Jingzhi Pu, Jiali Gao, Donald G. Truhlar 2004

机译：用于结合ab initio Hartree-Fock波函数和分子力学的广义混合轨道（GHO）方法

Combining Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) with Molecular Mechanics by the Generalized Hybrid Orbital (GHO) Method

著录项

引文网络

相似文献

相关主题

期刊订阅