homework based on python code

2d correlation figures

The postulates of quantum mechanics

Basis

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)

c350.avi

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

MC vs. MCMC

Force Field

Frenkel and Smit / Chandler

water model paper (7420 citations)

TS article by Schramm

TS article by Wolfenden

Docking

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