subblue / applying-maths-bookLinks
Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard
☆16Updated 6 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
Sorting:
- ☆61Updated 6 months ago
- The course materials for "Machine Learning in Chemistry 101"☆84Updated 5 years ago
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆31Updated 11 months ago
- Plots IR spectra from from ORCA output files☆22Updated last year
- Python tools for quantum chemical calculations☆21Updated 2 years ago
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆15Updated 8 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 6 months ago
- A program to automatically generate volcano plots for catalysis.☆15Updated last year
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆28Updated last year
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆23Updated last week
- Computational Chemistry Input Generator☆50Updated 3 months ago
- Computational chemistry with free and open source software☆17Updated 3 years ago
- Resources for teaching quantum chemistry courses in Bonn☆42Updated 6 months ago
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆86Updated last month
- eChem: Jupyter book on theoretical chemistry☆110Updated 3 months ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆32Updated 2 weeks ago
- A python script to plot an energy level diagram from an input file.☆30Updated 5 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated 3 weeks ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated last week
- Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://moldis-group.…☆12Updated 3 years ago
- A mini-course offered to Undergrad chemistry students☆21Updated 4 years ago
- A software for automating materials science computations☆33Updated 3 months ago
- Fast continuum solvation based on domain decomposition☆26Updated 2 months ago
- Basis set optimization library for quantum chemistry☆36Updated 7 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 4 months ago
- Introduction to Quantum Mechanics for Chemists☆59Updated last week
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- Teaching Utility for Classical Atomistic Simulation.☆31Updated last year
- Quasiclassical and classical dynamics with Gaussian☆13Updated 4 years ago