Tutorials | Batista Research Group

Computational Tutorials

Batista Group Github Repository

Hands on Simulations of Interfacial Electron Transfer

Aligning Fermi Levels for the Tutorial: "Hands on Simulations of Interfacial Electron Transfer"

Tutorial on Ab Initio Redox Potential Calculations

Mod-QM/MM method

Quantum Dynamics

Time-Sliced Thawed Gaussian Propagation for Simulations of Quantum Dynamics

Inverse Molecular Design

DFTB with DFTB+ or Gaussian

Supporting Files:

DFTBscriptfiles_noexecutable.zip alanine_dftb_lufeng.com

Quick Tutorial on Natural Bond Order 3 Calculations Within Gaussian 09

Supporting Files:

Tutorial on Simulating EXAFS Using Demeter

Supporting Files:

Build_EXAFS_Oct2016.tar.gz

Advice on Effective Core Potential (ECP) Basis Sets

Non-equilibrium Green's Function Calculations with TranSIESTA

Supporting Files:

Benzenedithiol.mol2 Au67.mol2 Utils.zip

Marcus Theory with Gaussian and ADF

Supporting Files:

MarcusFiles.zip

Note: All PDF files on this page are regularly updated.