fevangelista / CHEM331-PhysicalChemistryILinks
CHEM331 - Physical Chemistry I
☆11Updated 8 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:
- Course material for an undergraduate quantum chemistry lab class☆52Updated last year
- Computational chemistry with free and open source software☆17Updated 3 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 3 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated 3 weeks ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- calculate chemical bond strength in solids, surfaces and molecules☆23Updated 4 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 3 months ago
- Encoding chemistry to interpret crystallographic data☆27Updated last week
- A python script to plot an energy level diagram from an input file.☆30Updated 5 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 5 months ago
- Python program for aggregation and reaction☆23Updated last year
- Quick Reaction Coordinate using Python☆39Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- ☆28Updated 3 years ago
- Non-covalent index plots in molecular systems.☆20Updated 8 years ago
- Extended conductor-like polarizable continuum solvation model☆22Updated 9 months ago
- Tutorials showcasing various capabilities of Libra☆24Updated last week
- A ready-to-use energy diagram drawing program☆11Updated 2 years ago
- Automated calculation of cavity in molecular cages☆23Updated last month
- ☆12Updated 2 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- ☆25Updated 2 years ago
- A Python script for rendering cube files generated by Psi4☆19Updated 9 months ago
- Python script for command-line manipulation of molecules☆22Updated 2 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆20Updated 3 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆36Updated 7 years ago
- Tracking citations of atomistic simulation engines☆26Updated last week
- A software for automating materials science computations☆33Updated 2 months ago
- Molecular simulation toolkit☆19Updated 3 months ago