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Methods, Algorithms and Computational Tools Development


Avoided crossings, conical intersections, and low-lying excited states with a single reference method: The restricted active space spin-flip configuration interaction approach.


The Variational Structure of Gradient Extremals.


Computational Materials Science


Coherent transport through spin-croosover single molecules.


The Nature of the [TTF]·+··· [TTF]·+ Interactions in the [TTF]22+ Dimers Embedded in Charged [3]Catenanes: Room-Temperature Multicenter Long Bonds.


A New type of Strong Metal-Support Interaction and the Production of H2 through the Transformation of Water on Pt/CeO2(111) and Pt/CeOx/TiO2(110) catalysts.


Efficient nucleation of stardust silicates via heteromolecular homogeneous condensation.


Formation of one-dimensional electronic states along the step edges of CeO2(111)


Disruption of the Chemical Environment and Electronic Structure in p-Type Cu2O Films by Alkaline Doping


Computational Biochemistry and Soft Matter


Molecular dynamics simulation of the spherical electrical double layer of a soft nanoparticle. Effect of the surface and counterion valence.


Molecular Determinants of Bim(BH3) Peptide Binding to Pro-Survival Proteins.


The reaction coordinate of a bacterial GH47 α-mannosidase: a combined quantum mechanical and structural approach.


Effects of Dymethyl Sulfoxide in Cholesterol-Containing Lipid Membranes: A Comparative Study of Exeriments In Silico and with Cells.


Reactivity and Reactions Dynamics


Dynamics of the oxygen molecules scattered from graphite (0001) surface and comparison with experimental data.


The Large Scale Conformational Change of the Human DPP III−Substrate Prefers the “Closed” Form.


Competitive Role of CH4-CH4 and CH-π interactions in the C6H6–(CH4)n aggregates: The transition from dimmers to cluster features


Hydrogen confined in single-wall carbon nanotubes: Anisotropy effects on ro-vibrational quantum levels.