Quantum Simulations in MAPS®

Mndo : a semiemperical modeling tool suitable for studies in chemicals, materials and pharmaceutical segments. Due to its intrinsic high performance Mndo can generate many descriptors for use in statistical based approaches or to scan large molecular databases.

Abinit : enables the computation of the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudo-potentials and a plane-wave basis. Abinit offers the capability to perform geometry optimization calculations according to the DFT forces and stresses, or to carry out molecular dynamics simulations using these forces.

Turbomole : enables the computation of the structural, energetic, electronic and optical properties of molecular systems in a gas phase or in solvent, of their ground or excited states with high accuracy and reliability. The methods carried out in Turbomole include: Hartree-Fock (HF), second order Møller-Plesset perturbation theory (MP2), Density Functional Theory (DFT), time-dependent DFT and Coupled Clusters (CC).

Transition state locator : a tool which implements various methods for locating transition states on quantum chemically calculated potential energy surfaces. The Transition State Locator can make use of energy and gradient information calculated with Abinit, Mndo, and Turbomole and contains the linear and quadratic synchronous transit methods for locating transition state structures as well as the nudged elastic band method to obtain reaction paths.

Company News

MAPS 3.2 has been released
MAPS 3.2 has been released on April 25, 2010. Quality by design is possible with MAPS 3.2 since it's modeling and simulation modules provide you with the information you need in order to focus experimental efforts and rapidly identify promising candidates. Discover how scientists in several industrial fields use Scienomics products and know how in order to innovate while controlling costs.

Scienomics and 3 other German companies for the NanoSISAM project
Nanotechnology is an expanding industry sector, withstanding also the current economic crisis...