Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard
☆17Jul 18, 2025Updated 8 months ago
Alternatives and similar repositories for applying-maths-book
Users that are interested in applying-maths-book are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- CHEM331 - Physical Chemistry I☆11Dec 4, 2017Updated 8 years ago
- eChem: Jupyter book on theoretical chemistry☆112Feb 24, 2026Updated last month
- A Jupyter book intended as an introduction to linear algebra with Jupyter notebooks.☆80Mar 10, 2023Updated 3 years ago
- Making life easier using scripting languages (Bash and Python) to facilitate multiple VASP simulation jobs preparation, submission and an…☆13Dec 15, 2014Updated 11 years ago
- Website documentation for the VeloxChem program.☆17Mar 17, 2026Updated last week
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Scientific Computing for Chemists with Python is a free book for teaching basic coding skills to chemists using Python, Jupyter notebooks…☆316Feb 15, 2026Updated last month
- Benchmark data for density-functional theory method development.☆18Nov 26, 2025Updated 3 months ago
- Introduction to Quantum Mechanics for Chemists☆60Mar 18, 2026Updated last week
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- Computational chemistry with free and open source software☆18Feb 2, 2022Updated 4 years ago
- A Python library for NMR simulation☆26Jan 15, 2024Updated 2 years ago
- Learning Machine Learning☆13Aug 24, 2023Updated 2 years ago
- Hartree-Fock Python☆20Jan 14, 2023Updated 3 years ago
- References, presentations and other resources☆15Oct 31, 2023Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Set up relative free energy calculations using a common scaffold☆24Aug 19, 2025Updated 7 months ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Oct 17, 2023Updated 2 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆22Jun 23, 2025Updated 9 months ago
- Quantum physics exercises in Python via Jupyter Notebooks☆36Jan 5, 2019Updated 7 years ago
- An exploration in the visualization of hydrogenic orbitals☆16Jan 17, 2023Updated 3 years ago
- ☆13Aug 16, 2024Updated last year
- Input script for Monte Carlo (GCMC) simulations☆20Sep 5, 2024Updated last year
- A Python implementation of the direct MaxFlux method for transition state search☆38Jan 30, 2026Updated last month
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Jan 16, 2024Updated 2 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- RPMD and rate constant calculations on black-box and machine-learning potential energy surfaces☆16Mar 18, 2026Updated last week
- Plots IR spectra from from ORCA output files☆22Oct 2, 2024Updated last year
- Code used in the scientific article: Consequential life cycle assessment of carbon capture and utilization technologies within the chemic…☆13Apr 28, 2021Updated 4 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Mar 12, 2026Updated last week
- A collection of useful packages used to validate data for the ESO archive.☆10Feb 15, 2022Updated 4 years ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Resources for teaching quantum chemistry courses in Bonn☆41Jul 23, 2025Updated 8 months ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆38Updated this week
- iRASPA for linux and windows☆36Aug 27, 2024Updated last year
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- This repository gathers the NNAIMGUI code along with some instructions and readme files.☆11Mar 22, 2024Updated 2 years ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- Quantitative NMR analysis through least-squares fit of spectroscopy data☆11Jan 29, 2020Updated 6 years ago
- Entropy from PDB conformational ensembles☆13Mar 28, 2024Updated last year
- Coarse-grained simulations of biomolecular complexes☆13Aug 2, 2023Updated 2 years ago
- Interactive Python Notebooks for Physical Chemistry☆31Apr 7, 2023Updated 2 years ago
- Activity Browser plugin to download scenario based LCA databases☆11May 23, 2025Updated 10 months ago