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Beike 2D materials Co., Ltd. is dedicated to providing efficient and mature integrated simulation and simulation solutions for researchers at home and abroad. Currently, the company focuses on the fields of catalysis, nano and new energy. Using first-principles calculations and molecular dynamics methods, combined with Gaussian, VASP, LAMMPS, CP2K and other simulation software, provide users of chemical science and materials science with data modeling and computational simulation, property prediction and mechanism exploration.Solutions and services to enhance the management, decision-making and innovation capabilities of users in the research and development and modification of new energy storage materials, the design and preparation of high-efficiency nanocatalysts, and promote the vigorous development of domestic chemistry and materials disciplines.
Material calculation solution
The calculation simulation solutions provided by Beijing Beike New Material Technology Co., Ltd. include (but are not limited to) the following parts:
1. Geometric properties: structural parameters (key length, bond angle, lattice parameters, atomic position), 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: band structure, electronic density, charge density distribution, electron localization function, electron density difference, carrier mobility, HOMO/LUMO, etc.
4. Optical properties: dielectric constant, absorption curve, refractive index, FDTD simulation, etc.
5. Mechanical properties: elastic modulus, elastic constant, fluid mechanics calculation, etc.
6. Other properties: lattice dynamics (phonon spectrum), material system excited state (GW quasiparticle correction).
7. Material/Energy/Chemistry and its interdisciplinary related de novo molecular dynamics simulations:interface properties (diffusion coefficient, viscosity coefficiOur company can provide quantum chemical calculation methods HF calculation, density functional theory DFT calculation serviceent, etc.), infrared spectroscopy, power spectrum, etc.
Our company can provide quantum chemical calculation methods HF calculation, density functional theory DFT calculation service
Beike 2D materials Co., Ltd. has been researched by more than 100 university research groups and laboratories such as Tsinghua University, Chinese Academy of Sciences, Tianjin University, Tongji University, Central South University, Zhejiang University, Harbin Institute of Technology, South China University of Technology, and Shenzhen University. It provides more than 300 high-quality solutions, including multiphase catalysis, adsorption of lithium-sulfur batteries at different activation sites, functional nanomaterial band structure, adsorption energy, bond length and charge density.
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