Dalton ab initio quantum chemistry software is designed to allow convenient, automated determination of a large number of molecular properties based on an HF, HF-srDFT, DFT, MP2, CC, CI, MCSCF, or MC-srDFT reference wave function.
Read MoreDalton ab initio quantum chemistry software is designed to allow convenient, automated determination of a large number of molecular properties based on an HF, HF-srDFT, DFT, MP2, CC, CI, MCSCF, or MC-srDFT reference wave function.
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Read MorePowDLL Converter Powder X-Ray files interconversion software free download is a .NET dynamic link library used for the interconversion procedure between variable formats of Powder X-Ray files. The DLL is capable of handling the most common file formats (binary and ASCII). The library can be used as a reusable component with any .NET language or as a standalone utility.
Read MoreSpin–orbital liquid state and liquid–gas metamagnetic transition on a pyrochlore lattice in chemistry. Crystal structures with degenerate electronic orbitals are unstable towards lattice distortions that lift the degeneracy. Although these Jahn–Teller distortions have profound effects on magnetism, they are typically unaffected by the onset of magnetic ordering because of a separation in energy scales.
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Read MoreKnotting matters: orderly molecular entanglements chemistry article pdf download Entangling strands in a well-ordered manner can produce useful effects, from shoelaces and fishing nets to brown paper packages tied up with strings. At the nanoscale, non-crystalline polymer chains of sufficient length and flexibility randomly form tangled mixtures containing open knots of different sizes, shapes and complexity.
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