Computational Tutorials

Batista Lab

PI: Prof. Victor S. Batista

Office: SCL 115       Phone: (203) 432-6672     E-mail: [email protected]

              Note if files refer to a Dropbox, find them on this page instead.

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 DFTBscriptfiles_noexecutable.zip alanine_dftb_lufeng.com

Quick Tutorial on Natural Bond Order 3 Calculations Within Gaussian 09 allBonds.gjf

Tutorial on Simulating EXAFS Using Demeter Build_EXAFS_Oct2016.tar.gz

Advice on Effective Core Potential (ECP) Basis Sets

Non-equilibrium Green’s Function Calculations with TranSIESTA Benzenedithiol.mol2 Au67.mol2 Utils.zip

Marcus Theory with Gaussian and ADF MarcusFiles.zip

Note: The .pdf files in this webpage will be constantly updated.