The adsorption of mixtures of alkyl thiol surfactants on the Au(111) surface as well as on icosahedral gold nanocrystals (NCs) was investigated by molecular simulation. We compare...
We investigate self-gravitational collapse of magnetized molecular cloud cores and formation of the outflow. We employ a nested grid in order to resolve fine structures of protost...
Tomoaki Matsumoto, Masahiro N. Machida, Kohji Tomi...
Many body trial wave functions are the key ingredient for accurate Quantum Monte Carlo estimates of total electronic energies in many electron systems. In the Coupled Electron-Ion...
Carlo Pierleoni, Kris T. Delaney, Miguel A. Morale...
Progress in adapting molecular dynamics algorithms for systems with short-range interactions to utilize the features of modern supercomputers is described. Efficient utilization o...
We study the relation between the acquisition and analysis of data and quantum theory using a probabilistic and deterministic model for photon polarizers. We introduce criteria fo...
H. De Raedt, Koen De Raedt, K. Michielsen, S. Miya...