Get COSMO-RS: From Quantum Chemistry to Fluid Phase PDF

By Andreas Klamt

ISBN-10: 0080455530

ISBN-13: 9780080455532

ISBN-10: 0444519947

ISBN-13: 9780444519948

The COSMO-RS strategy is a unique process for predicting the thermodynamic houses of natural and combined fluids that are very important in lots of components, starting from chemical engineering to drug design.COSMO-RS, From Quantum Chemistry to Fluid PhaseThermodynamics and Drug layout is ready this novel expertise, which has lately confirmed to be the main trustworthy and effective software for the prediction of vapour-liquid equilibria. not like team contribution tools, which depend upon an exceptionally huge variety of experimental information, COSMO-RS calculates the thermodynamic info from molecular floor polarity distributions, caused by quantum chemical calculations ofthe person compounds within the combination. during this booklet, the writer cleverly combines a shiny review of the in part hard theoretical steps with a deeper research in their medical backgroundand justification.Aimed at theoretical chemists, computational chemists, actual chemists, chemical engineers, thermodynamicists in addition to students,academic and commercial specialists, COSMO-RS, From Quantum Chemistry to Fluid section Thermodynamics and Drug layout presents a unique perspective to a person seeking to achieve extra perception into the idea and capability of the original procedure, COSMO-RS.Readers can research some of the examples given utilizing the accompanying demonstration CD of the COSMOtherm software, which additionally comprises the DFT/COSMO records of universal chemical compounds and the compounds defined within the publication. * the one e-book at the moment to be had on COSMO-RS strategy* offers a unique point of view for the clinical realizing and for the sensible quantitative therapy of fluid section thermodynamics* contains illustrative examples and accompanying CD of the COSMOtherm software

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Additional info for COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design

Example text

In our global picture we may compare them with airplanes that provide a convenient means of transportation from the south pole to the latitudes of solvation. , in the limit of a conductor. This essential one-dimensionality binds the planes to one longitude of the globe. Because of the different boundary conditions the longitudes of COSMO and PCM differ by one or two degrees, resulting in an observable deviation of their routes at the equator but, considering the entire width of the world, this difference does not really appear to be important.

The implementation of COSMO in GAMESS [45,C3] meanwhile has also been extended to DFT as well. C-PCM is also parameterized on the DFT level. Another COSMO-DFT implementation has been reported in the ADF program. [68]. Very recently, a first implementation of COSMO in a plane-wave DFT code has been reported [69] and another one is in preparation [70]. Both implementations are intended for quantum molecular dynamics calculations with implicit solvation, by COSMO. From the different publications on DFT-COSMO applications it can be concluded that the free energy of hydration of polar neutral compounds can be calculated with an rms error of 3-5 kJ/mol, depending on the degree of parameterization.

It decreases with r -6 with an increase in the distance, r, of two electrons. Electrons in the outer region of the electron cloud of a molecule in vacuum lack correlation partners in half of the space directions. Only when another molecule gets in close contact, do both molecules gain the additional electron-correlation energies in their contact-surface regions. The resulting strong attraction is balanced by the extremely strong Pauli repulsion, which avoids a strong inter-penetration of the electron clouds of non-bonded molecules.

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COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design by Andreas Klamt


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