18碳环等电子体B6N6C6独特的芳香性:揭示碳原子桥联硼-氮对电子离域的关键影响
The unique aromaticity of isoelectronic molecule of cyclo[18]carbon, B6N6C6: Revealing the key role of the carbon atom bridging boron and nitrogen on electron delocalization
文/Sobereva@北...
使用Dalton通过CC3方法极高精度计算激发态
Extremely high-precision calculation of excited states using the CC3 method in Dalton program
文/Sobereva@北京科音 2023-Dec-30
0 前言
耦合簇方法可以通过线性响应(linear response, LR)计算激发态。在常见范畴内,精度和耗...
几种基于核酸序列构建三维结构的工具
Several tools for constructing three-dimensional structures based on nucleic acid sequences
文/Sobereva@北京科音 2023-Dec-20
之前我在《几种基于氨基酸序列构建很简单蛋白质三维结构的工具》(http://sobereva.com/687)中介绍过一些基于氨基酸序列构建简...
CP2K做杂化泛函计算的关键要点和简单例子
Key points and simple examples of hybrid functional calculations with CP2K
文/Sobereva@北京科音
First release: 2023-Nov-7 Last update: 2024-Mar-9
0 前言
对周期性体系,杂化泛函的计算耗时众所周知远...
Multiwfn在Linux下安装的中文说明
Chinese instructions for installing Multiwfn under Linux
文/Sobereva@北京科音 2023-Oct-22
非常流行的波函数分析程序Multiwfn(http://sobereva.com/multiwfn)在Linux下的安装方法在Multiwfn手册2.1.2节有充分的说明,但我发现老有人不仔细看,或者...
几种基于氨基酸序列构建很简单蛋白质三维结构的工具
Several tools for constructing three-dimensional structures of very simple proteins based on amino acid sequences
文/Sobereva@北京科音 2023-Oct-15
经常有人问已知很简单蛋白质(小肽)的氨基酸序列,怎么得到其三维立体结构,这里就介绍几...
使用sobEDA和sobEDAw方法做非常准确、快速、方便、普适的能量分解分析
Using sobEDA and sobEDAw methods to perform very accurate, fast, convenient and universal energy decomposition analysis
文/Sobereva@北京科音
First release: 2023-Aug-31 ...
理论设计新颖的基于18碳环构成的双马达超分子体系
Theoretical design of a novel dual-motor supramolecular system based on cyclo[18]carbon
文/Sobereva@北京科音 2023-Aug-14
1 前言
北京科音自然科学研究中心(www.keinsci.com)的卢天和江苏科技大学的刘泽玉等人近期设计了由18碳环(c...
使用Multiwfn极为方便地绘制(超)极化率密度和三维空间对(超)极化率的贡献
Using Multiwfn to extremely conveniently plot (hyper)polarizability density and the contribution of three-dimensional space to (hyper)polarizability
文/Sobereva@北京科音 2023-Aug-11...
使用Multiwfn巨方便地绘制二维NICS平面图考察芳香性
Using Multiwfn to easily plot two-dimensional NICS plane maps to examine aromaticity
文/Sobereva@北京科音
First release: 2023-Aug-9 Last update: 2024-Jun-25
1 前言
NICS在衡量...