使用Multiwfn绘制一维NICS曲线并通过积分衡量芳香性
Using Multiwfn to plot one-dimensional NICS curve and measure aromaticity by its integration
文/Sobereva@北京科音
First release: 2023-Aug-6 Last update: 2024-Aug-21
1 关于NICS曲线...
辨析计算化学中的任务类型和理论方法
Distinguishing tasks and theoretical methods in computational chemistry
文/Sobereva@北京科音
First release: 2023-Aug-5 Last update: 2024-Sep-18
0 前言
在网上答疑时,偶尔看到有初学者搞不清楚任务类型和理论方法,比如今...
谈谈重复不出来计算化学文献里的数据的可能原因
On the possible reasons why data in computational chemistry literature cannot be reproduced
文/Sobereva@北京科音 2023-Aug-1
0 前言
经常有做计算化学的人在网上问为什么他没法重复出来文献里的计算数据。导致重复不出来的原因实在太多了,然而初学者提...
使用Multiwfn通过局部电子附着能(LEAE)考察亲核反应位点、难易及弱相互作用
Using Multiwfn to investigate preferential site and difficulty of nucleophilic reactions as well as weak interactions through local electron attachment energy (LEAE)
文/Sobereva@北京科音 ...
计算化学研究者应当了解的文件压缩的常识
Common sense about file compression that computational chemistry researchers should know
文/Sobereva@北京科音
First release: 2023-Jun-10 Last update: 2023-Jun-11
0 前言
笔者每天在网上回...
使用Multiwfn结合CP2K的波函数模拟周期性体系的隧道扫描显微镜(STM)图像
Simulating scanning tunneling microscope (STM) images of periodic systems using Multiwfn in combination with wavefunction produced by CP2K
文/Sobereva@北京科音 2023-Jun-4
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基于Gaussian的NMR=CSGT任务得到各个轨道对NICS贡献的方法
The method to obtain the contribution of each orbital to NICS based on the Gaussian NMR=CSGT task
文/Sobereva@北京科音 2023-Jun-3
1 前言
NICS是最流行的考察芳香性的方法之一,《衡量芳香性的方法以及在Mu...
一篇最全面介绍各种弱相互作用可视化分析方法的文章已发表!
The most comprehensive article introducing various visual analysis methods of weak interactions has been published
文/Sobereva@北京科音
First release: 2023-May-31 Last update: 202...