Lecture‎ > ‎Computational Chemistry‎ > ‎

Lecture Schedule

 Week Lecture Lecture fileLab. 
 1 Course outline, Project
 What is molecular modeling?
  Lab introduction
 2 Molecular mechanics  Force field and Tinker Program
 3 Simulation of molecular ensembles
 MC and MD
  MC and MD with Tinker
 4 Foundation of MO theory
 Semiempirical MO theory
  MO Lab1
 5 Ab initio implementation of HF MO theory  Proposals of individual project (5min + summary handout)
 6 Electron correlations in MO theory
 Density functional theory (DFT)
  MO Lab2
 7 Charge distribution and spectroscopic properties  MO Lab3
 8 Thermodynamic properties  MO Lab4
 9 Implicit models for condensed phase
 Explicit models for condensed phase
  MO Lab5
 10 Project progress report and refinement  Project progress report and refinement
 11 Excited electronic states
 Adiabatic reaction dynamics
  Project
 12 Hybrid quantal/clasisical models (QM/MM)  Project
 13 Solvation model  Project and wrap-up
 14 Project presentation and report submission  Project Presentation

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Ji young Park,
Feb 28, 2015, 1:07 AM
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Ji young Park,
Feb 28, 2015, 1:07 AM
ć
Ji young Park,
Feb 28, 2015, 1:07 AM
ć
Ji young Park,
Feb 28, 2015, 1:08 AM
ć
Ji young Park,
Feb 28, 2015, 1:08 AM
ć
Ji young Park,
Feb 28, 2015, 1:08 AM
ć
Ji young Park,
Feb 28, 2015, 1:08 AM
ć
Ji young Park,
Feb 28, 2015, 1:07 AM
ć
Ji young Park,
Feb 28, 2015, 1:07 AM
ć
Ji young Park,
Feb 28, 2015, 1:07 AM
ć
Ji young Park,
Feb 28, 2015, 1:07 AM
ć
Ji young Park,
Feb 28, 2015, 1:08 AM
ć
Ji young Park,
Feb 28, 2015, 1:08 AM
ć
Ji young Park,
Feb 28, 2015, 1:08 AM
ć
Ji young Park,
Feb 28, 2015, 1:08 AM
ć
Ji young Park,
Feb 28, 2015, 1:08 AM
ć
Ji young Park,
Feb 28, 2015, 1:08 AM
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