.png){kind=icon}
返回
Designing molecules by optimizing potentials
.png){kind=icon}
PRE
AI
DOI：10.1021/ja0572046.png)
.png){kind=icon}
原文求助.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
The astronomical number of accessible discrete chemical structures makes rational molecular design extremely challenging. We formulate the design of molecules with specific tailored properties as performing a continuous optimization in the space of electron-nuclear attraction potentials. The optimization is facilitated by using a linear combination of atomic potentials (LCAP), a general framework that creates a continuous property landscape from an otherwise unlinked set of discrete molecular-property values. A demonstration of this approach is given for the optimization of molecular electronic polarizability and hyperpolarizability. We show that the optimal structures can be determined without enumerating and separately evaluating the characteristics of the combinatorial number of possible structures, a process that would be much slower. The LCAP approach may be used with quantum or classical Hamiltonians, suggesting possible applications to drug design and new materials discovery.
Keyword:
DENSITY-FUNCTIONAL THEORY
ELECTRONIC-STRUCTURE
HYPERPOLARIZABILITY
AI总结
对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
期刊
IF:
15.6
论文数:
20.0W
被引数:
60.2W
机构
暂无机构信息
引用论文
Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory使用密度泛函理论对多原子系统的电子结构进行从头算伪电位
OAAI
OAAI分享收藏Short‐chain fatty acids affect cell‐association and invasion of HEp‐2 cells bySalmonella typhimurium
PREAI
分享收藏分享收藏分享收藏Universal tight-binding calculation for the electronic structure of the quaternary alloy In1-xGaxAs1-yPy.png)
PHYSICAL REVIEW B
PHYSICAL REVIEW BIF3.7
PREAI
分享收藏
查看更多内容