Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard
☆17Aug 1, 2026Updated 2 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☆114Sep 12, 2026Updated last month
- A Jupyter book intended as an introduction to linear algebra with Jupyter notebooks.☆85Mar 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
- Scientific Computing for Chemists with Python is a free book for teaching basic coding skills to chemists using Python, Jupyter notebooks…☆340Sep 5, 2026Updated last month
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Benchmark data for density-functional theory method development.☆22Sep 14, 2026Updated 3 weeks ago
- Automated reaction discovery and dataset generation with the growing string method☆23Feb 6, 2020Updated 6 years ago
- Python tool for combining steric maps and buried-volume figures with publication-ready molecular graphics rendering from xyzrender.☆32Jul 22, 2026Updated 2 months ago
- Computational chemistry with free and open source software☆20Feb 2, 2022Updated 4 years ago
- Learning Machine Learning☆14Aug 24, 2023Updated 3 years ago
- Code used in the scientific article: Consequential life cycle assessment of carbon capture and utilization technologies within the chemic…☆15Apr 28, 2021Updated 5 years ago
- References, presentations and other resources☆15Oct 31, 2023Updated 2 years ago
- Hartree-Fock Python☆20Jan 14, 2023Updated 3 years ago
- A Python library for NMR simulation☆29Aug 17, 2026Updated last month
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Website documentation for the VeloxChem program.☆18Updated this week
- Set up relative free energy calculations using a common scaffold☆25Apr 21, 2026Updated 5 months ago
- Quantum physics exercises in Python via Jupyter Notebooks☆36Jan 5, 2019Updated 7 years ago
- ☆13Aug 16, 2024Updated 2 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆22Jun 23, 2025Updated last year
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆27Oct 17, 2023Updated 2 years ago
- Input script for Monte Carlo (GCMC) simulations☆20Sep 5, 2024Updated 2 years ago
- Quantitative NMR analysis through least-squares fit of spectroscopy data☆12Jan 29, 2020Updated 6 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆29Jan 16, 2024Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- RPMD and rate constant calculations on black-box and machine-learning potential energy surfaces☆17Sep 15, 2026Updated 3 weeks ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Model of a PEM electrolyzer to be used in MPC☆13Sep 3, 2021Updated 5 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Jul 30, 2026Updated 2 months ago
- A Python package for performing Widom insertion simulations to calculate gas adsorption properties in porous materials☆19Sep 22, 2025Updated last year
- Coarse-grained simulations of biomolecular complexes☆13Aug 2, 2023Updated 3 years ago
- Plots IR spectra from from ORCA output files☆23May 9, 2026Updated 5 months ago
- This is the current development version of a quantum classical package for calculating coherent multidimensional spectra (as FTIR, SFG, 2…☆16May 26, 2026Updated 4 months ago
- Resources for teaching quantum chemistry courses in Bonn☆43Jul 20, 2026Updated 2 months ago
- AI Agents on 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.☆10Mar 22, 2024Updated 2 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆42Aug 12, 2026Updated 2 months ago
- A program to automatically generate volcano plots for catalysis.☆15Sep 22, 2026Updated 3 weeks ago
- iRASPA for linux☆37Aug 18, 2026Updated last month
- Activity Browser plugin to download scenario based LCA databases☆12May 23, 2025Updated last year
- Software for analysis of time-resolved and transient absorption data from pump-probe experiments (1D) and 2D-IR☆16Aug 27, 2026Updated last month
- Drop-in Uncertainty Propagation with Automatic Differentiation☆15Jun 7, 2026Updated 4 months ago