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Programmable matter is a term originally coined in 1991 by Toffoli and Margolus to refer to an ensemble of fine-grained computing elements arranged in space. [1] Their paper describes a computing substrate that is composed of fine-grained compute nodes distributed throughout space which communicate using only nearest neighbor interactions.
‡ Support for periodic systems (3d-crystals, 2d-slabs, 1d-rods and isolated molecules): 3d-periodic codes always allow simulating systems with lower dimensionality within a supercell. Specified here is the ability for simulating within lower periodicity.
SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is an original method and its computer program implementation, to efficiently perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.
A molecular solid is a solid consisting of discrete molecules. The cohesive forces that bind the molecules together are van der Waals forces , dipole–dipole interactions , quadrupole interactions , π–π interactions , hydrogen bonding , halogen bonding , London dispersion forces , and in some molecular solids, coulombic interactions .
SolidWorks (stylized as SOLIDWORKS) is a brand within Dassault Systèmes that develops and markets software for solid modeling computer-aided design (CAD), computer-aided engineering (CAE), 3D CAD design, collaboration, analysis, and product data management. [2]
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 ...
The strength of the bonds between the metal ion and water molecules in the primary solvation shell increases with the electrical charge, z, on the metal ion and decreases as its ionic radius, r, increases. Aqua ions are subject to hydrolysis. The logarithm of the first hydrolysis constant is proportional to z 2 /r for most aqua ions.
Solid-state chemistry, also sometimes referred as materials chemistry, is the study of the synthesis, structure, and properties of solid phase materials.It therefore has a strong overlap with solid-state physics, mineralogy, crystallography, ceramics, metallurgy, thermodynamics, materials science and electronics with a focus on the synthesis of novel materials and their characterization.