首页> 外文学位 >Towards an accurate and efficient method for obtaining the energies of large water clusters

【24h】

Towards an accurate and efficient method for obtaining the energies of large water clusters

机译：寻求获得大型水团簇能量的准确有效方法

获取原文

获取原文并翻译 | 示例

页面导航

摘要
著录项
相似文献
相关主题

摘要

This thesis lays the ground work necessary for the most accurate and detailed simulation of liquid bulk water ever undertaken. (Abstract shortened by UMI.).

机译：本文奠定了有史以来最精确，最详细的液态散水模拟的基础工作。（摘要由UMI缩短。）。

著录项

作者
Tan, Peiyu Amelia.;
展开▼
作者单位

National University of Singapore (Singapore).;

展开▼
授予单位 National University of Singapore (Singapore).;
学科 Physical chemistry.
学位 Ph.D.
年度 2015
页码 167 p.
总页数 167
原文格式 PDF
正文语种 eng
中图分类
关键词

相似文献

外文文献
中文文献
专利

1. An accurate and efficient computational protocol for obtaining the complete basis set limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Application to (H2O)(m), m=2-6, 8, 11, 16, and 17 [J] . Miliordos Evangelos, Xantheas Sotiris S. The Journal of Chemical Physics . 2015,第23期

机译：一种精确有效的计算协议，可用于在理论上的MP2和CCSD（T）级别上获得水团簇结合能的完整基集极限：适用于（H2O）（m），m = 2-6、8、11 ，16和17
2. Efficient and Accurate Methods for the Geometry Optimization of Water Clusters: Application of Analytic Gradients for the Two-Body:Many-Body QM:QM Fragmentation Method to (H2O)_n,n = 3-10 [J] . Desiree M. Bates, Joshua R. Smith, Gregory S. Tschumper Journal of chemical theory and computation: JCTC . 2011,第9期

机译：水簇几何优化的高效，准确方法：（B2O）_n，n = 3-10的两体多体QM：QM碎裂分析梯度的应用
3. The potential energy surface for the oxywater radical cation transformation to hydrogen peroxide radical cation studied by density functional theory and ab initio methods. Are hybrid density functional methods as accurate as coupled-cluster ab initio [J] . Branko S. Jursic Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 1997,第1a2期

机译：通过密度泛函理论和从头算方法研究了将氧水自由基阳离子转化为过氧化氢自由基阳离子的势能面。混合密度泛函方法的准确度与耦合集群从头算起一样吗
4. Obtaining accurate "stealth rock" detection/recovery capability utilizing shallow water sonars on coastal/waterway survey vessels [C] . Hallquist, E., Sprague, . 1996

机译：利用沿海/水路测量船上的浅水声纳获得准确的“隐身岩石”检测/恢复能力
5. Energy efficient resource scheduling methodologies for cluster and Cloud Computing [D] . Fayyaz, Ahmad 2015

机译：集群和云计算的节能资源调度方法
6. An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations [O] . Frank C. Pickard IV, Gerhard König, Andrew C. Simmonett, -1

机译：一种有效的协议可使用量子化学方法获得准确的水合自由能并通过分子动力学模拟进行加权
7. TOWARDS AN ACCURATE AND EFFICIENT METHOD FOR OBTAINING THE ENERGIES OF LARGE WATER CLUSTERS [O] . TAN PEIYU AMELIA 2015

机译：寻求获得大型水团能量的准确而有效的方法
8. Air/Water Flow in Porous Media: A Comparison of Accurate and Efficient Numerical Methods [R] . Jenkins, E. W. 2009

机译：多孔介质中的空气/水流动：精确有效数值方法的比较

Towards an accurate and efficient method for obtaining the energies of large water clusters

摘要

著录项

相似文献

相关主题

期刊订阅