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OctaDist is computer software for crystallography and inorganic chemistry program. It is mainly used for computing distortion parameters of coordination complex such as spin crossover complex (SCO), magnetic metal complex and metal–organic framework (MOF).
The term "octahedral" is used somewhat loosely by chemists, focusing on the geometry of the bonds to the central atom and not considering differences among the ligands themselves. For example, [Co(NH 3 ) 6 ] 3+ , which is not octahedral in the mathematical sense due to the orientation of the N−H bonds, is referred to as octahedral.
High performance GPU-accelerated ab initio molecular dynamics and TD/DFT software package for very large molecular or even nanoscale systems. Runs on NVIDIA GPUs and 64-bit Linux, has heavily optimized CUDA code. Proprietary, trial licenses available PetaChem LLC: TINKER: I Yes Yes Yes Yes I I Yes Yes Software tools for molecular design-Tinker ...
Octahedral: Octa-signifies eight, and -hedral relates to a face of a solid, so "octahedral" means "having eight faces". The bond angle is 90 degrees. For example, sulfur hexafluoride (SF 6) is an octahedral molecule. Trigonal pyramidal: A trigonal pyramidal molecule has a pyramid-like shape with a triangular base. Unlike the linear and trigonal ...
NEMO 3-D [10] – enables multi-million atom electronic structure simulations in empirical tight binding; open source; an educational version is on nanoHUB and Quantum Dot Lab [11] nextnano [12] allows simulating geometry, electronic properties and electrical transport phenomena in various nanostructures using continuum models (commercial software)
Following is a list of notable software, computer programs, used to develop a mathematical representation of any three dimensional surface of objects, as 3D computer graphics, also called 3D modeling.