Computational Materials Science

Title Publication Date Language Citations
Proton transfer mechanisms and consequent structural changes involved in the cholesteryl acetate, a new reaction path2001/06/01English
First principles investigation of the A7 to simple cubic transformation in As1997/07/01English
Ni-Au: A testing ground for theories of phase stability1997/05/01English
Hydration induced mechanical degradation in the Y-doped BaZrO3 solid oxide2024/02/01English
A quick and low noise sensitive technique to fit multiexponential responses1997/03/01English
The chord length distribution of a triangular rod2001/12/01English
Results for the 3D ± J spin glass from Monte Carlo simulations1995/11/01English
Monte-Carlo program MODEX: Simulation of point defect clustering during irradiation and subsequent annealing1998/01/01English
Full length article1998/04/01English
Hypermolecular dynamics simulations of monovacancy diffusion2001/02/01English
Structural and electronic properties in cubic and tetragonal BaTiO3 crystal due to La impurity2001/12/01English
Concentration variation of the effective pair interactions measured on the Pt-V system. Evaluation of the gamma expansion method1997/05/01English
The small-angle scattering correlation function of two infinitely long parallel circular cylinders2001/02/01English
Periodic Anderson model for the description of noncollinear magnetic structure in low-dimensional 3d-systems1998/02/01English
Electronic structure of twist grain-boundaries in ZnO and the effect of Sb doping2001/11/01English
A numerical method for the nonlinear Cahn-Hilliard equation with nonperiodic boundary conditions1995/01/01English
Bulk Si1−xGex single- and poly-crystals: a new prospective material for electronics2001/08/01English
Alloying effect on electronic structures of lithium intercalation compounds2001/12/01English
Computer simulation of martensitic textures1998/02/01English
Computer modeling of the coarsening process in tin–lead solders2001/06/01English
Pressure dependence of the electronic structure in germanium1995/03/01English
Ab initio based interface characterization of non-magnetic FCC metals2024/02/01English
Data-driven analysis of dynamical heterogeneity in polymer melts near surfaces2024/02/01English
Mesoscale modeling and semi-analytical approach for the microstructure-aware effective thermal conductivity of porous polygranular materials2024/02/01English
Rare-earth elements improving the corrosion resistance of YSZ/CMAS heterojunction with stacking faults: First-principles calculation2024/02/01English
Minimalist neural networks training for phase classification in diluted Ising models2024/02/01English
A combined ensemble-volume average homogenization method for lattice structures with defects under dynamic and static loading2023/09/01English
Atomistic modeling of Mg-Al-Zn solid–liquid interfacial free energy2023/10/01English
Li intercalation, electronic and thermodynamic properties in H2Ti3O7 bulk: A theoretical study2023/09/01English
Stacking and thickness effects on cross-plane thermal conductivity of hexagonal boron nitride2023/09/01English