Modelling advice
First principles, quantum chemistry, molecular dynamics, biological simulation, machine learning, finite element simulation and other multi-scale modelling solutions
Energy
calculation of catalytic reactions such as HER, ORR, OER; research on doping and defect formation, ghostwriter hausarbeit kosten reaction path, and reaction mechanism
Geometric structure parameters
bond length, bond angle, lattice parameters, lattice distortion, atomic position, surface reconstruction, STM simulation
Electronic properties
energy band structure, electronic density of state, charge density distribution, electron localization function, electron density difference, carrier mobility, charge and chemical bond population, excited state of material system, etc
Phonon properties
phonon spectrum, phonon density of state, infrared Raman spectrum, intrinsic displacement vector, lattice dynamics, phase stability and phase transition
Commercial licence
Materials Studio、VASP、Gaussian、MedeA、LAMMPS etc
SOION TECH now provides modelling advice service including (but not limited to):
(1) Geometric properties: structural parameters (bond length, bond angle, lattice parameters, atomic positions), stable configuration, etc.
(2) Surface properties: surface adsorption energy, surface energy, surface reconstruction, defects and other structures, STM simulation, reaction mechanism, etc.
(3) Electronic properties: energy band structure, electronic density of states, charge density distribution, electron localization function (ELF), carrier mobility, etc.
(4) Magnetic properties: collinear and non-collinear magnetism, spin-orbit coupling, etc.
(5) Optical properties: dielectric constant, absorption spectrum, refractive index, etc.
(6) Mechanical properties: elastic modulus, elastic constant, etc.
(7) Other properties: lattice dynamics properties (phonon spectrum), excited states of material systems (GW quasiparticle correction).
(8) Ab initio molecular dynamics (AIMD) simulations related to materials/chemistry/biology and their interdisciplinary subjects: interface properties (diffusion coefficient, viscosity coefficient, etc.), infrared spectroscopy, power spectrum, etc.
(9) Finite element simulation.