Highlights
Methods, Algorithms and Computational Tools Development
The Variational Structure of Gradient Extremals.
Computational Materials Science
Coherent transport through spin-croosover single molecules.
Efficient nucleation of stardust silicates via heteromolecular homogeneous condensation.
Formation of one-dimensional electronic states along the step edges of CeO2(111)
Computational Biochemistry and Soft Matter
Molecular Determinants of Bim(BH3) Peptide Binding to Pro-Survival Proteins.
Reactivity and Reactions Dynamics
The Large Scale Conformational Change of the Human DPP III−Substrate Prefers the “Closed” Form.