Addition of a conjugated diene to the Si(100)-2x1 surface

Structure and proton transport in liquid methanol using full ab initio and QM/MM molecular dynamics (to be activated soon).

A novel variable transformation approach to enhance conformational sampling in molecular dynamics

Protonic defects in hydrogen-bonded liquids: comparing ammonia and water.

Adiabatic molecular dynamics methods for free energy calculations.

Reciprocal space methods for reduced periodicity.

Proton transport in water

Press release of proton transport studies

Press release of hydroxide transport studies

Proton transfer in molecular crystals

HIV protease complexed with fullerene-based inhibitors

Charged water clusters

Crystal hydrates of nitric acid

Heavy-atom skeleton quantization and proton tunneling using malonaldehyde as a model Click to download the corresponding paper.

The Classical Statistical mechanics of non-Hamiltonian Systems (Europhys. Lett. 45, 149 (1999))

Designing molecular dynamics methods and integration algorithms. (Part of a feature article submitted to J. Phys. Chem.)

Path integral molecular dynamics (from 2002 Euro Winter School on Quantum Simulations)

Ab initio molecular dynamics and ab initio path integrals (from 2002 Euro Winter School on Quantum Simulations)

Classical and ab initio molecular dynamics simulation package PINY_MD