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What is Computational Chemistry?

什麼是計算化學？

Theoretical Calculations

【2013 諾貝爾化學獎】用程式計算化學：電腦模擬催化知識發展！ - PanSci 泛科學本文轉載自諾貝爾化學獎專題系列，原文為《【2013 諾貝爾化學獎】將實驗帶入網際空間》譯者／曹一允｜美國德州農工大學 Karen Wooley 教授指導下取得博士，現於日本萊雅公司進行研究。譯者／蔡蘊明｜台大化學系名譽教授化

计算溶解自由能时标准态的问题相关阅读：Sobereva 谈谈隐式溶剂模型下溶解自由能和体系自由能的计算 http://sobereva.com/327 最近研究中需要对一个小分子parameterization，因为常温常压下是气体且实验参数较少，拟合目标选择了该分子溶解后气/液相的分配系数(Partition Coefficient)。我所得到的Partition Coefficient使用的定义为平衡液相浓度比气相浓度。

How do cpu cores and max memory effect DFT numerical frequencies calculations?Read 10 answers by scientists with 10 recommendations from their colleagues to the question asked by Richard Wilbraham on Jan 6, 2016

國立中正大學理學院微課程分子結構模擬

https://deptche.ccu.edu.tw/Chemistry/Molecular_Modeling/

Gaussian 09 @ NCCU

https://usr.chem.ccu.edu.tw/~hu/Web_Lib/g03/G09_NCCU.htm

Gaussian 09 @ NCCU FAQ

https://usr.chem.ccu.edu.tw/~hu/Web_Lib/g03/FAQ.html

在Gaussian中自定義範圍分離泛函的方法

http://sobereva.com/550

VASP

Machine Learning

Top resources to learn quantum machine learningWe will take a look at a few online resources one can use to learn quantum machine learning.

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