Topic: theoretical-chemistry Goto Github
Some thing interesting about theoretical-chemistry
Some thing interesting about theoretical-chemistry
theoretical-chemistry,Automatic Expression Generator Code using Wicks theorem for Quantum Chemical Theories
User: aasthan4
theoretical-chemistry, Monte Carlo program for simulation of multicomponent systems using arbitrary potential models
User: aslozada
theoretical-chemistry,Complete Basis Set (CBS) Extrapolation from CCSD(T)/cc-pVTZ and CCSD(T)/cc-pVQZ Single Point Energies
User: fabianzott
Home Page: https://www.cup.uni-muenchen.de/oc/zipse/teaching/computational-chemistry-2/topics/cbs/
theoretical-chemistry,GitHub repository for the Matter Modeling Stack Exchange
Organization: hpqc-labs
Home Page: https://materials.stackexchange.com
theoretical-chemistry,Kentech Tutorial of Advancing Sustainability through Computational Chemistry Methods
User: jeongmin0658
Home Page: https://sites.google.com/kentech.ac.kr/kimgroup/tutorial
theoretical-chemistry,QUBE (Quantum chemistry Utility for Benchmark Evaluation) is a Fortran-based tool designed for extracting energies from the output files of quantum chemistry calculations for large benchmark sets.
User: lukaswittmann
theoretical-chemistry,Code allows the use of different machine learning methods to predict efficiency of organic photovoltaics using different descriptors
User: marcosdelcueto
theoretical-chemistry,Code uses different machine learning methods to predict the power conversion efficiency of organic photovoltaic devices with non-fullerene acceptors
User: marcosdelcueto
theoretical-chemistry,Natural transition orbitals for CIS type wave functions.
User: marin-sapunar
theoretical-chemistry,HF SCF programme written in Rust (for educational purpose)
User: martinrjdagleish
theoretical-chemistry,Analyze classical electric fields within chemical structures
User: matthew-hennefarth
theoretical-chemistry,A simple and felxible python script to plot multiple chemical reactive pahtways. It also contains a graphical interface (GUI) script if prefered.
User: matthwolf
theoretical-chemistry,Counter Intuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites
User: mlund
theoretical-chemistry,PQAnalysis is a API/CLI python package for the analysis of MD simulations
Organization: molarverse
Home Page: https://molarverse.github.io/PQAnalysis/
theoretical-chemistry,Vibrational analysis on PQ output.
Organization: molarverse
Home Page: https://molarverse.github.io/VibrationalAnalysis.jl/
theoretical-chemistry,Quantum reaction rates in nonlinear dissipative systems with Python and NumPy
User: olibridge01
theoretical-chemistry,PES2MP: Get radial coefficients from PES via multipole expansion
Organization: quantumdynamicslab
Home Page: https://www.iitrpr.ac.in/dhilip/
theoretical-chemistry,calculate chemical bond strength in solids, surfaces and molecules
User: smutao
Home Page: https://lmodea-nano.readthedocs.io/en/latest/
theoretical-chemistry,A PyMOL plugin for visualizing vibrations in molecules and solids
User: smutao
Home Page: https://sites.smu.edu/dedman/catco/publications/pdf/434.pdf
theoretical-chemistry,PyMOL plugin to modify molecular structure via turnstile rotation
User: smutao
theoretical-chemistry,Quantum computational chemistry based on TensorCircuit
Organization: tencent-quantum-lab
theoretical-chemistry,Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Organization: theochem
Home Page: https://iodata.readthedocs.io/
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