New article on Kinetic Monte Carlo

Mechanisms and Dynamics of Mineral Dissolution: A New Kinetic Monte Carlo Model, P Martin, H Manzano, JS Dolado, Advanced Theory and Simulations

Mineral dissolution is a fundamental process in geochemistry and materials science. It is controlled by the complex interplay of atomic level mechanisms like adatoms and terraces removal, pit opening, and spontaneous vacancy creation […]

New publication: BODIPY dimers for singlet oxygen generation

We have a new publication in Chemistry – A European Journal

The synthesis, photophysical characterization and modelling of new halogen-free photosensitizers (PS) based on orthogonal BODIPY dimers are reported. The photosensization mechanism of orthogonal BODIPY dimers is demonstrated to be strongly related to their intrinsic intramolecular charge transfer (ICT) character by SOCT-ISC (spin-orbit charge-transfer […]

New publication: Reduced hydrogen diffusion in strained amorphous SiO 2: understanding ageing in MOSFET devices

We have a new publication: “Reduced hydrogen diffusion in strained amorphous SiO 2: understanding ageing in MOSFET devices” published in the Journal of Materials Chemistry C!divAbstract

Negative Bias Temperature Instability (NBTI) is one of the main ageing processes in MOSFET devices, and it is related among others to H diffusion within the SiO2 dielectric […]

5th Baskrete Open Days

The 5th Baskrete Open Days will celebrate in Donostia in 3 weeks. Remember, the workshop has no registration fee!

The BASKRETE initiative is a collaborative project within the Campus of International Excellence Euskampus carried out between the Basque University (UPV/EHU), the Materials Physics Center (MPC), the Donostia International Physics Center (DIPC) and […]

New publication: Temperature Dependence of Nanoconfined Water Properties

We have a new paper out, “Temperature Dependence of Nanoconfined Water Properties: Application to Cementitious Materials”, published in the Journal of Chemical Physics C.

Nanoconfined water exhibits peculiar properties with respect to the bulk that plays a crucial role in damage processes affecting concrete sustainability. We employed molecular simulation techniques to investigate water physical […]

Seminar Prof. Enrico Masoero


The current simulations of cement hydration are mostly focused on microstructure development at scales above the micrometre. There is however technological interest in controlling the evolution of sub-micrometre texture and properties of cement hydrates. The large length-scales and timescales of cement hydration and ageing however challenge many of the established simulation techniques, […]

New publication: Modulation luminescence of Clay-Dye films

We have a new paper out, “Strategies for modulating the luminescence properties of pyronin Y dye–clay films: an experimental and theoretical study“, published in Physical Chemistry Chemical Physics!divAbstract

The aggregation process, particularly the type and extent of pyronin Y (PY) laser dye intercalated into supported thin films of two different trioctahedral clay minerals, LAPONITE® […]

New publication: Unprecedented J-aggregates

We have a new paper out, “Unprecedented J-Aggregated Dyes in Pure Organic Solvents“, published in Advanced Functional Materials

The design and synthesis of the first organic dyes enabling spontaneous formation of stable J-aggregates in common organic solvents without additives is described. The new dyes are O-BODIPYs with a B-spiranic 4,4-diacyloxyl substitution pattern. Key to […]

Pablo Martín gets is M.Sc.

Pablo Martin obtained his M.Sc. in Computational Science from the University of Cantabria the 21st of December 2015.

In his Master Thesis Pablo developed a Kinetic Monte Carlo code that we will use in the future to study long-term processes in materials, like diffusion in batteries, plastic deformations, or dissolution.

Congratulations Pablo!


Qianqian Wang gets her Ph.D. degree

Qianqian Wang received her Ph.D. degree from the NanjingTech University on December 2015.

The Thesis was advised by Prof. Xiaodong Shen and myself, and studies using atomic scale simulations the structure, electronic signature, and surface properties of calcium silicate minerals. The results seed light on some interesting processes taking place in this mineral at […]