Topic: physical-chemistry Goto Github
Some thing interesting about physical-chemistry
Some thing interesting about physical-chemistry
physical-chemistry,My MSc thesis: Molecular movies and geometry reconstruction using Coulomb explosion imaging. EDIT: Perfect 2^8 = 256 commits means I should never commit to this repo again.
User: ali-ramadhan
Home Page: https://uwspace.uwaterloo.ca/handle/10012/12190
physical-chemistry,AUTOSURF is a powerful software designed to robustly compute electronic energies and incorporate them into a global potential energy surface (PES). The code completely automates all of the steps and procedures that go into fitting various classes of PESs, being well-suited for treating systems with highly-anisotropic interactions.
User: autosurf
Home Page: https://makeapes.wixsite.com/autosurf
physical-chemistry,A Simple Algorithm for Converting Random Number Generator Outputs to Universal Distributions to Aid Teaching and Research in Modern Physical Chemistry
User: barryyangtao
Home Page: https://doi.org/10.26434/chemrxiv-2024-4thlz
physical-chemistry,A M.Sc project for classifying mineral spectra taken by handheld LIBS measurements using Python and the Keras framework.
User: bhnn
physical-chemistry,⚗ A package useful for chemistry written in Python
User: bjodah
physical-chemistry,Massively parallel hybrid particle-field molecular dynamics (hPF-MD) simulation method in Julia
User: chenghao-wu
physical-chemistry,A simple script to plot volume X temperature X pressure for ideal gases
User: chicolucio
physical-chemistry,A repo for some tables I use in classes
User: chicolucio
physical-chemistry,A Python package to plot fractional composition diagrams and pH-log c diagrams
User: chicolucio
Home Page: https://phdiagrams.herokuapp.com/
physical-chemistry,A simple script to plot the Planck's law.
User: chicolucio
physical-chemistry,Plots for reversible first order reactions
User: chicolucio
physical-chemistry,Solubility and concentration database of common chemical substances.
User: chicolucio
physical-chemistry,Visual Simulation of Molecular Dynamics using the Cairo library
User: crimsonhemlock
physical-chemistry,A collection of Python-code that I use/have been using for my work in neutron diffraction, molecular magnetism and as a TA in physical chemistry
User: eandklahn
physical-chemistry,QMol-grid provides a MATLAB suite of routines for performing quantum-mechanical simulations in atomic and molecular systems.
User: fmauger1
physical-chemistry,MSc Dissertation: Estimating Uncertainty in Machine Learning Models for Drug Discovery
User: georgebatch
physical-chemistry,Defines an Algebraic equation which can be rearranged using SymPy.
User: gutow
Home Page: https://gutow.github.io/Algebra_with_Sympy/
physical-chemistry,A repository for my applied math investigations into various interdisciplinary topics
User: isdementyev
physical-chemistry,🇬🇧: R script for Michaelis-Menten equation, Lineweaver-Burk linearization and prediction of enzyme kinetics parameters. 🇪🇸: Script de R para la ecuación de Michaelis-Menten, linealización de Lineweaver-Burk y predicción de los parámetros de la cinética enzimática.
User: itsmiguelrojas
physical-chemistry,Educational ipython source code for applied thermodynamics.
User: iurisegtovich
Home Page: https://iurisegtovich.github.io/PyTherm-applied-thermodynamics/
physical-chemistry,A C++ implementation of an OFDFT based molecular force field model.
User: joserodriguezromero
physical-chemistry,A short Python-based permutator for (microwave) frequency-loop calculations
User: leoyli
physical-chemistry,Stochastic chemical kinetics using Gillespie algorithm and chemical master equation, application to enzyme kinetics
User: locuoco
physical-chemistry,UV-vis spectra simulation program from oscillator strength results.
User: lopesth
physical-chemistry,A simple project for the development of kinetic models for the heterogenous reaction of glycolysis of PET-pc.
User: lpaggetta
physical-chemistry,Using Python to solve thermodynamic cubic equations of state
User: nick-gould
physical-chemistry,Code for solving modified Gaussian renormalized fluctuation theory for a single charged surface
User: nikhil0165
physical-chemistry,Code for solving modified Gaussian renormalized fluctutation theory for a system of two charged plates
User: nikhil0165
physical-chemistry,Code to calculate the vapor-liquid interface in ionic fluids using modified Gaussian renormalized fluctuation theory
User: nikhil0165
physical-chemistry,Computational implementation of Brusselator, a theoretical model for a type of autocatalytic reaction.
User: obliviateandsurrender
physical-chemistry,Physical Chemistry Fun for Python!
User: philippeloe
physical-chemistry,This notebook predicts the three lattice constants of the Perovskite compound. Here, the anion is the Oxygen atom. The feature vector is composed of the atomic radii of two cations and the Goldschmidt tolerance factor.
User: pratha-me
physical-chemistry,A mini-course offered to Undergrad chemistry students
User: raghurama123
physical-chemistry,Visualize TCSPC data with PGFPlots & TikZ.
User: rastow
physical-chemistry,This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biology students at ETHZ
Organization: rinikerlab
physical-chemistry,Some summaries for lectures of the RW/CSE curriculum
User: rjs02
physical-chemistry,Welcome to the Lab! Let's Advance the chemical sciences with molecular simulations. 🧪
User: royrangarirai
physical-chemistry,Python in the physical chemistry lab
User: rpoteau
physical-chemistry,A Simple code for calculating Energy, Frequencies, Thermochemistry and Optimization
User: saeid-lab
physical-chemistry,my thesis code for NNP
User: saeid-lab
physical-chemistry,The Book about Physical Body
User: semiarthanoian
physical-chemistry,A framework for 3D molecular fields calculations
User: sergsb
physical-chemistry,This package intends to generate a quantitative metric in how similar IR plots of carbohydrate conformers. In addition, there are graphical functionalities to display molecular data.
User: srahim457
physical-chemistry,physical chemistry 3 class supplementary information
User: thereexist
physical-chemistry,Unsupervised learning of atomic scale dynamics from molecular dynamics.
User: txie-93
physical-chemistry,Software implementation of a couple of my easily iterable solubility equations.
User: undigon
physical-chemistry,This is a software to help food scientists in their everyday lab work making easy to calculate physical chemical parameters in a range of food sources
User: victormacedo996
physical-chemistry,Thrust curve modelling tool for hybrid NOs rockets
Organization: waterloo-rocketry
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