josephwright / achemso
LaTeX class for submissions to the American Chemical Society (ACS), and BibTeX styles for all ACS journals
☆25Updated 9 months ago
Related projects ⓘ
Alternatives and complementary repositories for achemso
- ase interface for Quantum Espresso☆21Updated 3 years ago
- A simple python package for drawing attractive chemical reaction energy level diagrams☆28Updated 4 years ago
- Extended conductor-like polarizable continuum solvation model☆18Updated last month
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆89Updated 3 years ago
- Debye's scattering equation & other analysis of atomistic models.☆50Updated 11 months ago
- ASE density-functional tight-binding calculator☆63Updated 3 weeks ago
- A Universal Force Engine☆36Updated 6 years ago
- Python code for learning Molecular Dynamics simulations☆52Updated 3 years ago
- Gauge-including magnetically induced currents.☆28Updated 11 months ago
- A python script to plot an energy level diagram from an input file.☆27Updated 3 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆17Updated 2 months ago
- Plots absorption spectra from from ORCA output files☆17Updated last month
- Non-covalent index plots in molecular systems.☆20Updated 7 years ago
- eChem: Jupyter book on theoretical chemistry☆93Updated last month
- ☆18Updated last month
- A Python module for scripting with Q-Chem☆14Updated 2 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆49Updated this week
- This library tackles the construction and efficient execution of computational chemistry workflows☆45Updated 9 months ago
- A molecule viewer with cavity computation☆16Updated last year
- Python tool to manipulate Gaussian cube files☆40Updated last year
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆19Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- Tools and scripts I wrote and regularly use☆70Updated 2 years ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆20Updated 11 months ago
- python simulation interface for molecular modeling☆88Updated 2 years ago
- Multipurpose ab initio MD program.☆9Updated this week
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 2 years ago
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆10Updated 7 years ago
- Useful tools written for Gaussian (an electronic structure program for computational chemistry)☆28Updated 7 years ago