Computational Molecular Modelling Using Electronic Structure Method

Medhat Ibrahim

首页> 外文期刊>Bulletin of the National Research Centre >Computational Molecular Modelling Using Electronic Structure Method

【24h】

Computational Molecular Modelling Using Electronic Structure Method

机译：电子结构方法的计算分子建模

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

Computational modelling provides a precise spectroscopic and structural data, and serves in many areas of research. Spectroscopy is one of these different fields. In the present review article the computational modelling methods are discussed with a special interest subjected into density functional theory methods, DFT. An overview over the basic principles of DFT and some of its applications are presented.

机译：计算建模可提供精确的光谱和结构数据，并且可用于许多研究领域。光谱学是这些不同领域之一。在本文中，我们特别关注密度泛函理论方法DFT的计算建模方法。概述了DFT的基本原理及其一些应用。

著录项

来源
《Bulletin of the National Research Centre》 |2004年第6期|p.629-637|共9页
作者
Medhat Ibrahim;
展开▼
作者单位

Spectroscopy Department, National Research Center, NRC., Dokki, Cairo, Egypt;

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类自然科学总论;
关键词
molecular modelling; electronic structure method; density functional theory and vibrational spectra;

机译：分子建模;电子结构方法;密度泛函理论和振动光谱;

相似文献

外文文献
中文文献
专利

1. Extension of molecular electronic structure methods to the solid state: computation of the cohesive energy of lithium hydride [J] . Manby FR, Alfe D, Gillan MJ Physical chemistry chemical physics: PCCP . 2006,第44期

机译：将分子电子结构方法扩展到固态：氢化锂的内聚能计算
2. An examination of intrinsic errors in electronic structure methods using the Environmental Molecular Sciences Laboratory computational results database and the Gaussian-2 set [J] . Feller D., Peterson KA. The Journal of Chemical Physics . 1998,第1期

机译：使用环境分子科学实验室的计算结果数据库和高斯2集检查电子结构方法中的固有误差
3. Modeling positrons in molecular electronic structure calculations with the nuclear-electronic orbital method [J] . Adamson PE, Duan XFF, Burggraf LW, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第6期

机译：用核电子轨道方法在分子电子结构计算中对正电子建模
4. LARGE MOLECULAR SYSTEMS: COMPUTATIONAL MODELING OF GEOMETRY, FORCE FIELD PARAMETERS AND INTERMOLECULAR POTENTIAL ON A BASE OF STABLE NUMERICAL METHODS [C] . I. KOCHIKOV, N. ANIKEEVA, G. KURAMSHINA, International Symposium on Inverse Problems in Engineering Mechanics . 2003

机译：大分子系统：几何结构计算建模，力场参数和分子间电位对稳定数值的基础
5. Advancing Ab Initio Electronic Structure Theory and Computational Methods for Excited State Molecular Dynamics [D] . Song, Chenchen. 2018

机译：推进AB Initio电子结构理论和兴奋状态分子动力学的计算方法
6. Computationally efficient methods for fitting mixed models to electronic health records data [O] . KM Rhodes, RM Turner, RA Payne, -1

机译：将混合模型拟合到电子病历数据的计算有效方法
7. Modeling charge transport in high-mobility molecular semiconductors: Balancing electronic structure and quantum dynamics methods with the help of experiments [O] . Tahereh Nematiaram, Alessandro Troisi 2020

机译：在高迁移性分子半导体中建模电荷传输：在实验的帮助下平衡电子结构和量子动态方法

Computational Molecular Modelling Using Electronic Structure Method

摘要

著录项

相似文献

相关主题

期刊订阅