fevangelista / CHEM331-PhysicalChemistryILinks
CHEM331 - Physical Chemistry I
☆11Updated 7 years ago
Alternatives and similar repositories for CHEM331-PhysicalChemistryI
Users that are interested in CHEM331-PhysicalChemistryI are comparing it to the libraries listed below
Sorting:
- ☆26Updated this week
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 11 months ago
- Course material for an undergraduate quantum chemistry lab class☆50Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated this week
- Quick Reaction Coordinate using Python☆39Updated last year
- A Python script for rendering cube files generated by Psi4☆19Updated 5 months ago
- calculate chemical bond strength in solids, surfaces and molecules☆23Updated 2 years ago
- ☆28Updated 3 years ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 4 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 10 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Computational chemistry with free and open source software☆17Updated 3 years ago
- ☆23Updated 2 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated 3 weeks ago
- Extended conductor-like polarizable continuum solvation model☆20Updated 5 months ago
- Python script for command-line manipulation of molecules☆22Updated 2 years ago
- Tutorials showcasing various capabilities of Libra☆23Updated last week
- A python script to plot an energy level diagram from an input file.☆29Updated 4 years ago
- Tracking citations of atomistic simulation engines☆23Updated last week
- Let's benchmark quantum chemistry packages!☆22Updated 4 years ago
- ☆18Updated 10 months ago
- Python program for aggregation and reaction☆22Updated 11 months ago
- Gromacs topology template generator☆15Updated 4 years ago
- Quick tools for materials chemistry☆18Updated last year
- PyTorch Autodiff DFT-D3 Implementation.☆19Updated 2 weeks ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆29Updated this week
- ☆12Updated last year
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago