qm: add collection of tutorials on quantum chemistry

Author: anmorgunov

docs/.nav.yml

@@ -2,4 +2,5 @@ nav:
   - index.md
   - git/
   - python/
-  - labels.md
+  - quantum-chemistry/
+  - labels.md

docs/quantum-chemistry/edu-tutorials.md

@@ -0,0 +1,56 @@
+# Educational Tutorials
+
+A comprehensive collection of quantum chemistry and computational chemistry tutorials from the Batista Group, covering various computational methods, molecular simulations, and software tools.
+
+## Molecular Simulation and Dynamics
+
+### Interfacial Electron Transfer
+- **[Hands on Simulations of Interfacial Electron Transfer](https://files.batistalab.com/teaching/tutorials/iet_pchem_version2.pdf)** - Practical guide to simulating electron transfer at interfaces
+- **[Aligning Fermi Levels](https://files.batistalab.com/teaching/tutorials/iet_EF.pdf)** - Supplementary tutorial on Fermi level alignment for interfacial systems
+
+### Quantum Dynamics
+- **[Quantum Dynamics](https://files.batistalab.com/teaching/tutorials/QuantumDynamics.pdf)** - Introduction to quantum dynamical simulations
+- **[Time-Sliced Thawed Gaussian Propagation for Simulations of Quantum Dynamics](http://www.birs.ca/events/2016/5-day-workshops/16w5006/videos/watch/201601281933-Batista.html)** - Video lecture on advanced quantum dynamics methods
+
+## Computational Methods and Theory
+
+### Redox Chemistry
+- **[Tutorial on Ab Initio Redox Potential Calculations](https://files.batistalab.com/teaching/tutorials/redoxpotentials.pdf)** - Guide for calculating redox potentials from first principles
+
+### Molecular Design
+- **[Inverse Molecular Design](http://192.132.64.115/imdDocument/index.html)** - Tool and tutorial for inverse molecular design approaches
+
+### QM/MM Methods
+- **[Mod-QM/MM method](http://gascon.chem.uconn.edu/software)** - Information on modified QM/MM methodology
+
+## Software-Specific Tutorials
+
+### DFTB Methods
+- **[DFTB with DFTB+ or Gaussian](https://files.batistalab.com/teaching/tutorials/dftb/DFTB_forBatistaLab_Jan3_2017_withG09.pdf)** - Density functional tight-binding tutorial
+  - **Resources:**
+    - [DFTBscriptfiles_noexecutable.zip](https://files.batistalab.com/teaching/tutorials/dftb/DFTBscriptfiles_noexecutable.zip)
+    - [alanine_dftb_lufeng.com](https://files.batistalab.com/teaching/tutorials/dftb/alanine_dftb_lufeng.com)
+
+### Gaussian 09
+- **[Quick Tutorial on Natural Bond Order 3 Calculations Within Gaussian 09](https://files.batistalab.com/teaching/tutorials/nbo/Tutorial_NBO.pdf)** - NBO analysis in Gaussian
+  - **Resources:**
+    - [allBonds.gjf](https://files.batistalab.com/teaching/tutorials/nbo/allBonds.gjf)
+
+- **[Advice on Effective Core Potential (ECP) Basis Sets](https://files.batistalab.com/teaching/tutorials/gaussian/ECP_bases.pdf)** - Guide for selecting appropriate ECP basis sets
+
+### EXAFS Spectroscopy
+- **[Tutorial on Simulating EXAFS Using Demeter](https://files.batistalab.com/teaching/tutorials/exafs/tutorialEXAFS_Oct2016.pdf)** - Extended X-ray absorption fine structure simulations
+  - **Resources:**
+    - [Build_EXAFS_Oct2016.tar.gz](https://files.batistalab.com/teaching/tutorials/exafs/Build_EXAFS_Oct2016.tar.gz)
+
+### Transport and Advanced Methods
+- **[Non-equilibrium Green's Function Calculations with TranSIESTA](https://files.batistalab.com/teaching/tutorials/NEGF_TranSIESTA/TranSIESTA_tutorial1.3.pdf)** - Electronic transport calculations
+  - **Resources:**
+    - [Benzenedithiol.mol2](https://files.batistalab.com/teaching/tutorials/NEGF_TranSIESTA/Benzenedithiol.mol2)
+    - [Au67.mol2](https://files.batistalab.com/teaching/tutorials/NEGF_TranSIESTA/Au67.mol2)
+    - [Utils.zip](https://files.batistalab.com/teaching/tutorials/NEGF_TranSIESTA/Utils.zip)
+
+### Electron Transfer Theory
+- **[Marcus Theory with Gaussian and ADF](https://files.batistalab.com/teaching/tutorials/Marcus/MarcusTheory_tutorial_5.pdf)** - Classical electron transfer theory calculations
+  - **Resources:**
+    - [MarcusFiles.zip](https://files.batistalab.com/teaching/tutorials/Marcus/MarcusFiles.zip)