density functional theory svp basis set b3-lyp hybrid correlation-exchange functional turbomole 5.6 (TURBOMOLE GmbH)
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density functional theory svp basis set b3-lyp hybrid correlation-exchange functional turbomole 5.6
Density Functional Theory Svp Basis Set B3 Lyp Hybrid Correlation Exchange Functional Turbomole 5.6, supplied by TURBOMOLE GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/density+density+correlation+function/density+functional+theory+svp+basis+set+b3+lyp+hybrid+correlation+exchange+functional+turbomole+5+6/pm14677931-14-67-66
Average 90 stars, based on 1 article reviews
Density Functional Theory Svp Basis Set B3 Lyp Hybrid Correlation Exchange Functional Turbomole 5.6, supplied by TURBOMOLE GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/density+density+correlation+function/density+functional+theory+svp+basis+set+b3+lyp+hybrid+correlation+exchange+functional+turbomole+5+6/pm14677931-14-67-66
Average 90 stars, based on 1 article reviews
density functional theory svp basis set b3-lyp hybrid correlation-exchange functional turbomole 5.6 - by Bioz Stars,
2026-09
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Functional Assay:Article Title: Optical rotation of noncovalent aggregates. Article Snippet: Spontaneous molecular assembly is a fundamental biological phenomenon.1 Specific noncovalent association via hydrogenbonding has been studied using a variety of experimental and theoretical approaches.2 Here, we demonstrate that the observed [R]D for a self-associating chiral species is a composite of the response of the monomeric solute and its self-assembled dimer.. Accordingly, polarimetry in conjunction with theoretical [R]D calculation can be used as a quantitative probe of intermolecular binding and assembly.. It has been known for some time that the nonlinear concentration dependence of [R]D in mixtures of two enantiomers can be attributed to the association of chiral species in solution, referred to as the Horeau effect.3 More recently, polarimetry was used to estimate dimerization equilibrium constants.4 These studies suggested that hydrogen-bonded complexes, with their unique optical rotatory response, provide discrete contributions to the measured optical rotation of species with a propensity to self-assemble. |