Octopus software free download for DFT calculations in chemistry ab initio virtual experimentation on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the pseudopotential approximation.
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C/H/N/O (Carbon, Hydrogen, Nitrogen and Oxygen) Elemental analysis calculator software free download for chemistry and CHNO is a program that calculates ratios of the atoms C, H, N and O present in compounds from which the elemental analysis (mass%) are known.
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Simulating the structural phase transitions of metal-organic frameworks (MOFs) with control over the volume of nanocrystallites. Flexible metal-organic frameworks (MOFs) can undergo structural transitions with significant pore volume changes upon guest adsorption or other external triggers while maintaining their porosity. In computational studies of this breathing behavior, molecular dynamics (MD) simulations within periodic boundary conditions (PBCs) are commonly performed.
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Metallocene Anions: From Electrochemical Curiosities to Isolable Complexes. The vast majority of 3d metallocenes contain metal centres in formal +II or +III oxidation states. Here we review progress in metallocene anion chemistry, with the metal centre in a formal +I oxidation state, focusing on low temperature electrochemical studies and synthetically isolated d-block examples.
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Chemistry Development Kit (CDK) toolkit software free download is computer software, a library in the programming language Java, for chemoinformatics and bioinformatics. CDK is currently used in several applications, including the programming language R, CDK-Taverna (a Taverna workbench plugin), Bioclipse, PaDEL, and Cinfony. Also CDK extensions exist for Konstanz Information Miner (KNIME) and for Excel, called LICSS.
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Spin–orbital liquid state and liquid–gas metamagnetic transition on a pyrochlore lattice. Chemists discover a new quantum state similar to water that does not freeze.
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