3.2k citations · 6.3k across the 36 of their papers we have counts for
3 papers · 1 filter
Stress Development and Impurity Segregation during Oxidation of the Si(100) Surface
Daniel J. Cole, Mike C. Payne, Lucio Colombi Ciacchi
We have studied the segregation of P and B impurities during oxidation of the Si(100) surface by means of combined static and dynamical first-principles simulations based on densit…
Development of a Classical Force Field for the Oxidised Si Surface: Application to Hydrophilic Wafer Bonding
Daniel J. Cole, Mike C. Payne, Gabor Csanyi +2
We have developed a classical two- and three-body interaction potential to simulate the hydroxylated, natively oxidised Si surface in contact with water solutions, based on the com…
Novel structural features of CDK inhibition revealed by an ab initio computational method combined with dynamic simulations
Lucy Heady, Marivi Fernandez-Serra, Ricardo L. Mancera +6
The rational development of specific inhibitors for the ~500 protein kinases encoded in the human genome is impeded by a poor understanding of the structural basis for the activity…