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data-analaysis

dftfun_a_density_functional_theory_solver

A matlab implementation of density functional theory, for demonstrative purpose

dipole-polarisability

This program computes the molecular dipole moment and polarisability for ionic aqueous solutions.

ewaldsummation

Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems

exercises_upb

floatingpointsummation

Program for comparing the error and time performances of the floating point summation methods (Normal, Pairwise and Kahan summations) for the given datasets.

guide-to-good-software

This repository shows the various tools required to develop high-quality software.

jobware

This program finds you a suitable positions in JOBWARE website for given keywords

machine-learning

HB strength predicted using supervised learning models (neural network, regression, nearest neighbour)

pattern-recognition

A program to solve the logical reasoning using Neural Network

practice-purpose

silicamodel

A model for the simulation of amorphous silica

structurefactor

A simple matlab code to compute the structure factor S(q) from pair correlation function g(r)

tccl-code

Code and scripts for theoretical and computational chemistry, developed in TCCL, Department of Chemistry, Tsinghua University. These scripts read the out put of ADF, CP2K, Dmol3, Gaussian, NWChem, Molpro program.