Ajaykhanna
Ph.D. Candidate in Computational Chemistry @UCMerced.
University of California MercedMerced, California
Pinned Repositories
AI-Expert-Roadmap
Roadmap to becoming an Artificial Intelligence Expert in 2020
ajay-khanna.github.io
My Portfolio
Ajaykhanna
My GitHub Portfolio Profile
Cheminformatics
A tutorial set for applying cheminformatics in Virtual Screening, Similarity Search, Conformers Generation and Presentation
cuda_with_coffee
Cplusplus CUDA Programming Examples This repository contains example programs written in Cplusplus CUDA programming language. The examples demonstrate how to use the language for general purpose programming tasks.
Franck-Condon
Franck Condon Stick Spectra for Diatomic Molecules
Machine_Learning_with_Chemistry
This repository contains tutorials on using machine learning methods to predict chemical properties. These tutorials represents using ML as tool and not core implementation of any ML method. The goal from these tutorials is to see how ML helps in making better predictions while keep the chemical intuition as the base.
Molecular_Dynamics_101
Molecular Dynamics 101, this repository contains lessons and things I learned during the course of my PhD. The topics includes fundamental topics to some important algorithms to propagate the systems. This repository will serves as an examples repository for the future MD online courses I'll generate
PythonProjects
List of useful python scripts created throughout my research journey
Quantum_Mechanics_101
This repository contains tutorials, python programs to perform various quantum mechanical calculations using TeraChem, Gaussian, Orca, and Psi4.
Ajaykhanna's Repositories
Ajaykhanna/Amber-Organic-Solvent-Box
This repo contains custom made preequilibrated organic solvent boxes and droplets based on Amber software. More information about each organic solvent can be found in their separate directory.
Ajaykhanna/Franck-Condon
Franck Condon Stick Spectra for Diatomic Molecules
Ajaykhanna/hydrogen_bonding_analysis
This is Analysis Hydrogen bonding pattern that includes bond length and bond angle between a dye and solvent.
Ajaykhanna/Machine_Learning_with_Chemistry
This repository contains tutorials on using machine learning methods to predict chemical properties. These tutorials represents using ML as tool and not core implementation of any ML method. The goal from these tutorials is to see how ML helps in making better predictions while keep the chemical intuition as the base.
Ajaykhanna/Molecular_Dynamics_101
Molecular Dynamics 101, this repository contains lessons and things I learned during the course of my PhD. The topics includes fundamental topics to some important algorithms to propagate the systems. This repository will serves as an examples repository for the future MD online courses I'll generate
Ajaykhanna/ajay-khanna.github.io
My Portfolio
Ajaykhanna/Ajaykhanna
My GitHub Portfolio Profile
Ajaykhanna/Cheminformatics
A tutorial set for applying cheminformatics in Virtual Screening, Similarity Search, Conformers Generation and Presentation
Ajaykhanna/cuda_with_coffee
Cplusplus CUDA Programming Examples This repository contains example programs written in Cplusplus CUDA programming language. The examples demonstrate how to use the language for general purpose programming tasks.
Ajaykhanna/PythonProjects
List of useful python scripts created throughout my research journey
Ajaykhanna/Quantum_Mechanics_101
This repository contains tutorials, python programs to perform various quantum mechanical calculations using TeraChem, Gaussian, Orca, and Psi4.
Ajaykhanna/Spectroscopy_python_code
Ajaykhanna/awesome-python-chemistry
A curated list of Python packages related to chemistry
Ajaykhanna/CodingHomework-Example
This is the coding homework repo test.
Ajaykhanna/coupletq
Ajaykhanna/DOI2BibTex
Convert From Multiple
Ajaykhanna/drug_discovery
Computational Chemistry methods applied to drug discovery processes
Ajaykhanna/Excitonic_Coupling
How to Compute Excitonic Coupling Between Molecules Using Various Excitonic Coupling Schemes
Ajaykhanna/ExcitonicHamiltonian
The scripts in this repository can be used to generate an excitonic Hamiltonian of a molecular aggregate. The protocol for running this code to generate such a Hamiltonian is described in the paper "Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids" by A.A. Kocherzhenko, S.V. Shedge, P.F. Germaux, M. Heidarian, C.M. Isborn, J. Vis. Exper., 2020, Issue 159, e60598, doi: 10.3791/60598.
Ajaykhanna/Hartree-Fock
Simple Hartree-Fock codes in Python, C++, fortran
Ajaykhanna/LiteratureReviews
This repository contains notes on a selection of quantum chemistry (and related theory) literature.
Ajaykhanna/MolMan
Molecule Visualization and Manipulation App
Ajaykhanna/openmm-tutorial-msbs
OpenMM tutorial for the MSBS course
Ajaykhanna/ProgrammingExercises-Ajaykhanna
Programming exercises for Ajaykhanna.
Ajaykhanna/Python
All Algorithms implemented in Python
Ajaykhanna/Quantum_Docker_Projects
This repository contains docker images to carry out quantum mechanical analysis using python
Ajaykhanna/QUBEKit
Quantum Mechanical Bespoke Force Field Derivation Toolkit
Ajaykhanna/sharc
The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
Ajaykhanna/start-machine-learning
A complete guide to start and improve in machine learning (ML), artificial intelligence (AI) in 2021 without ANY background in the field and stay up-to-date with the latest news and state-of-the-art techniques!
Ajaykhanna/utility-scripts
a bunch of scripts that i have come to write during my work in the theoretical chemistry business