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Open Babel is a free chemical informatics software designed to facilitate the conversion of Chemical file formats and manage molecular data. [3] It serves as a chemical expert system, widely used in fields such as cheminformatics, molecular modelling, and computational chemistry. Open Babel provides both a comprehensive library and command-line ...
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 gram-atom is a former term for a mole of atoms, and gram-molecule for a mole of molecules. [ 7 ] Molecular weight (M.W.) (for molecular compounds) and formula weight (F.W.) (for non-molecular compounds), are older terms for what is now more correctly called the relative molar mass ( M r ). [ 8 ]
List of software for Monte Carlo molecular modeling; Comparison of software for molecular mechanics modeling; Molecular design software; Molecule editor; Molecular modeling on GPUs; List of software for nanostructures modeling; Semi-empirical quantum chemistry method; Computational chemical methods in solid-state physics, with periodic boundary ...
Before the 2019 revision of the SI, the mole was defined as the amount of substance of a system that contains as many elementary entities as there are atoms in 12 grams of carbon-12 (the most common isotope of carbon). [19] The term gram-molecule was formerly used to mean one mole of molecules, and gram-atom for one mole of atoms. [15]
Mass to moles: Convert grams of Cu to moles of Cu; Mole ratio: Convert moles of Cu to moles of Ag produced; Mole to mass: Convert moles of Ag to grams of Ag produced; The complete balanced equation would be: Cu + 2 AgNO 3 → Cu(NO 3) 2 + 2 Ag. For the mass to mole step, the mass of copper (16.00 g) would be converted to moles of copper by ...
The software C++ library for LC-MS/MS data management and analysis offers an infrastructure for the development of mass spectrometry-related software. It allows peptide and metabolite quantification and supports label-free and isotopic-label-based quantification (such as iTRAQ and TMT and SILAC ) as well as targeted SWATH-MS quantification.
Turbomole was developed in 1987 and turned into a mature program system under the control of Reinhart Ahlrichs and his collaborators. Turbomole can perform a large-scale quantum chemical simulations of molecules, clusters, and later periodic solids.