lenhanpham Goto Github PK

67-poly-s-r-cpd-polymer

aml-book

analysis-scripts

apatcc-10-talk

awesome-molecular-generation

Awesome papers related to generative molecular modeling and design.

bohr-to-angstrom-converter-xyz

Convert xyz Cartesian cooridantes from Bohr to Angstrom

change-timestamp

charge_transfer_integral

Invoke Multiwfn to compute inter-molecule charge transfer integral using site-energy correction method.

cif2cell-informal

conformation

Generate molecular conformers

counting-water-molecules

This script is used for counting number of water molecules within a specific region

dmol-book

Deep learning for molecules and materials book

easymecp

Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian

electrochemicalkinetics.jl

Electrochemical reaction rate modeling and nonequilibrium phase maps (via AD)

energy_diagram_plotter_cdxml

A tool to create pixel-accurate energy diagrams as ChemDraw object

gocia

Global Optimizer for Clusters, Interfaces, and Adsorbates

hartree-fock

The simple Hartree-Fock code is written in Python

hartreefock_solver

The simple implementation of Hartree-Fock Method

hugo-theme-texify

A minimal, latex-style hugo theme for personal blogging

jdftx

JDFTx: software for joint density functional theory

kst48

kttk

A Python tool to build initial guess from fragments

lenhanpham

Config files for my GitHub profile.

lenhanpham.github.io

mhc_dos

Generalized MHC kinetics for electrochemical interfaces.

modified_polymatic

Polymerisation

mokit

Orbital transfer and automatic multi-reference calculation for quantum chemistry

mos2-ff-paper

mosu-charmm

mywebsite