Computational Chemistry Course CHEM 6V19


Blake's web page

python code
homework based on python code

2d correlation figures
The postulates of quantum mechanics
Lecture notes on wave-function based quantum mechanics
Lecture notes on wave-function based methods to account for electron correlation
Brachistochrone calculus of variations problem
DFT book by Koch and Holthausen
Hellmann-Feynman theorem
CPMD movie of an excess proton in water (from Axel Kohlmeyer)
M. Shiga and W. Shinoda, heat capacity of water from quantum nuclear dynamics
ion solvation
Zavitsas, J.Phys.Chem.B 109, 20636 (2005)
1-d integration: quadrature vs. Monte Carlo
1-d to 10-d integration: the power of Monte Carlo
Force Field
Frenkel and Smit / Chandler
water model paper (7420 citations)
TS article by Schramm
TS article by Wolfenden
Docking and Scoring..." by Kitchen et al.
Docking Vigers Rizzi
Docking EdelmiroMoman
Docking QM/MM
Chemical Reaction Rates
Free Energy
Coarse Graining
Implicit object approach
Quantum 1
Quantum 2
Quantum 3
Quantum 4
Quantum 5
Quantum 6
Quantum 7
Quantum 8