Materials Studio introduction

Materials Studio (MS) is a full-scale material simulation platform under the Dassault BIOVIA brand. MS has excellent operation interface, which can quickly realize model construction, parameter setting and visual analysis of results. MS integrates a variety of simulation techniques and integrates more than 20 functional modules to achieve full-scale scientific simulation research from electronic structure analysis to macro performance prediction. With the updates over the years, MS has become more perfect in terms of function, efficiency, accuracy, and user experience. Perl scripting makes MS more flexible in computation and analysis.

MS users cover energy, materials, physics, chemistry, chemical, pharmaceutical and other fields, so far published more than 46,000 papers in internationally renowned journals.

Literature search website:
https://www.3ds.com/products-services/biovia/references/

Visualizer Interface function

The whole software uses the basic graphical operation interface, document management, modeling tools, model display, result rendering, script editing and other functions.

Documents: tables, pictures, scripts, text, HTML, perl scripts, etc.

Model format: xsd, CIF, mol, mol2, pdb, car;

3D models: clusters, small molecules, polymers, nanotubes, crystals, surfaces, interfaces, amorphous multi-components, electrodes;

 

 

Quantum mechanic modules
VAMP

VAMP is a semi-empirical quantum mechanical program based on the linear combination method of atomic orbitals. It simplifies the calculation by ignoring some of the less important atomic orbital overlap integrals or substituting some of the orbital overlap integrals with empirical parameters. The electron density, electrostatic potential, UV-VIS spectrum, entropy enthalpy thermodynamic properties and orbit of the aperiodic system can be calculated. VAMP is mainly used to simulate organic and inorganic molecular systems, and it can quickly calculate a variety of physical and chemical propertie.

 

DMol3

 

DMol3 describes the electronic states of the system using linear combination of atomic orbitals. This method takes into account both computational accuracy and efficiency, making DMol3 an efficient and practical quantum mechanics program. It can predict the electronic structure, optical, mechanical, thermodynamic properties of materials, as well as chemical reactions in gas phase, solution, surface and other solid environments, and is suitable for solving various problems in chemistry, chemical industry, biology, materials, physics and other fields, especially in the field of chemical reaction mechanism and catalysis.

 

 

CASTEP

CASTEP is an advanced quantum mechanics program based on density functional theory developed by a team at the University of Cambridge. The program uses the plane wave function to describe the electron state, and uses the pseudopotential to replace the inner electron, also known as the plane wave pseudopotential method. It is suitable for solving various problems in solid state physics, material physics, material science, chemistry and chemical industry. The research objects involved include semiconductor, ceramic, metal, molecular sieve and other crystal materials, as well as doping, dislocation, interface, surface and other defect structures.