Last edited by Yolkis
Sunday, May 10, 2020 | History

8 edition of COSMO-RS found in the catalog.

COSMO-RS

From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design

by Andreas Klamt

  • 58 Want to read
  • 5 Currently reading

Published by Elsevier Science .
Written in English


The Physical Object
Number of Pages246
ID Numbers
Open LibraryOL7530987M
ISBN 100444519947
ISBN 109780444519948

The COSMO-RS technique is a novel method for predicting the thermodynamic properties of pure and mixed fluids which are important in many areas, ranging from chemical engineering to drug -RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design is about this novel technology, which has recently proven to be the most reliable and efficient tool for the . Buy COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design Har/Cdr by Andreas Klamt (ISBN: ) from Amazon's Book Store. Everyday low prices and free delivery on eligible orders.

Get this from a library! COSMO-RS: from quantum chemistry to fluid phase thermodynamics and drug design. [Andreas Klamt] -- "Aimed at theoretical chemists, computational chemists, physical chemists, chemical engineers, thermodynamicists as well as students, academic and industrial experts, COSMO-RS, From Quantum Chemistry.   Both, dielectric continuum solvation models as well as surface or group based methods using polarity and lipophilicity parameters have been proven to be useful tools for the analysis of solvation and partition questions. For the first time, COSMO-RS provides an integrated theory, which combines the aspects of continuum solvation and surface interactions, and which ends up with chemical Cited by:

Product Model Version Up File Procedure; Japanese English Chinese Korean Spanish German Portuguese; LS-R/R*1: Ver. ・LS-R Version Up File . COSMO is the abbreviation for "COnductor-like Screening MOdel", a calculation method for determining the electrostatic interaction of a molecule with a method is commonly used in computational chemistry to model solvation effects.. COSMO treats each solvent as a continuum with a permittivity ε and therefore belongs to the "continuum solvation" group of models.


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COSMO-RS by Andreas Klamt Download PDF EPUB FB2

This chapter summarizes the information presented in the book about COSMO-RS. The combination of quantum chemical based continuum theory, with the statistical thermodynamics of pairwise interacting surface segments, opens a novel viewpoint and many new opportunities for the modeling of liquid, pseudoliquid, and biological systems.

The COSMO-RS technique is a novel method for predicting the thermodynamic properties of pure and mixed fluids which are important in many areas, ranging from chemical engineering to drug design. COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design is about this novel technology, which has COSMO-RS book proven to be the most reliable and efficient tool for the /5(2).

COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design - Kindle edition by Klamt, Andreas. Download it once and read it on your Kindle device, PC, phones or tablets. Use features like bookmarks, note taking and highlighting while reading COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug : $ COSMO-RS (short for COnductor like Screening MOdel for Real Solvents) is a quantum chemistry based equilibrium thermodynamics method with the purpose of predicting chemical potentials µ in liquids.

It processes the screening charge density σ on the surface of molecules to calculate the chemical potential µ of each species in solution. The COSMO-RS technique is a novel method for predicting the thermodynamic properties of pure and mixed fluids which are important in many areas, ranging from chemical engineering to drug design.

COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design is about this novel technology, which has recently proven to be the most Cited by:   Purchase COSMO-RS - 1st Edition.

Print Book & E-Book. ISBNBook Edition: 1. COSMO-RS is a theory (i.e. a set of equations) to calculate the chemical potential differences of molecules in liquids. This chemical potential difference will be transformed into properties such as solubilities, activities or vapor pressures. In this regard.

The COSMO-RS technique is a novel method for predicting the thermodynamic properties of pure and mixed fluids which are important in many areas, ranging from chemical engineering to drug design.

COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design is about this novel technology, which has recently proven to be the most Brand: Elsevier Science. COSMO-RS Manual ADF COSMO-RS (COnductor like Screening MOdel for Realistic Solvents) is a program for calculating thermodynamic properties of (mixed) fluids.

(pdf) COSMO-RS Manual; Graphical user interface (GUI) tutorials: COSMO-RS-GUI tutorials; Table of Contents. The COSMO-RS technique is a novel method for predicting the thermodynamic properties of pure and mixed fluids which are important in many areas, ranging from chemical engineering to drug : Andreas Klamt.

The COSMO-RS technique is a novel method for predicting the thermodynamic properties of pure and mixed fluids which are important in many areas, ranging from chemical engineering to drug design. COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design is about this novel technology, which has recently proven to be the most.

COSMO-RS is now capable of predicting thermodynamic properties and descriptors such as activity coefficients, vapor pressures, partition coefficients, solubilities, and Flory-Huggins Chi for polymers.

In combination with the new polymer builder of the graphical user interface, these new features significantly extend the polymer tools in AMS Below their discussion of the averaging procedure (eq 9 of their paper 1), the authors claim that inconsistent values have been used in the averaging procedure cited in ref 16 of their work, which is a book on COSMO−RS.

2 This is incorrect. In our papers, and in that book, an averaging radius r av is used in the averaging procedure instead of r value is consistently used, and it has Cited by: 1.

When you read the Cosmo book, all your attention to the subject matter - Try to read minutes before the move, and you will be amazed at how much your focus as soon as you read the book.

World Scientific" ⦿ Book Definition ⦿. Johannes Karl Fink, in Petroleum Engineer's Guide to Oil Field Chemicals and Fluids, Hansen Solubility Parameters.

Hansen solubility parameters may be useful for preparing emulsions and to estimate their miscibility (Hansen,).They are an extension of the Hildebrand solubility parameters (Burke, ).For a certain molecule, three Hansen parameters are needed, which have a.

Get this from a library. COSMO-RS: from quantum chemistry to fluid phase thermodynamics and drug design. [Andreas Klamt] -- The COSMO-RS technique is a novel method for predicting the thermodynamic properties of pure and mixed fluids which are important in many areas, ranging from chemical engineering to drug design.

For the use with COSMO-RS type models like e.g. COSMO-RS, COSMO-SAC and COSMO-RS(Ol), a large data bank with the required σ profiles (Version - 4, components) has been prepared.

Currently to new profiles are added each year. As the quantumchemical calculations become very demanding for large molecules, group contribution. the COSMO-RS book (13). In efficient implementations, QC/COSMO calculations usually only require about 20% more computation time than the corresponding gas phase calculations.

Buy COSMO-RS ebooks from by Klamt, Andreas from Elsevier Science & Technology published on 7/26/ Use our personal learning platform and. The COSMOtherm implementation of COSMO-RS does not have problems with alkane–perfluoroalkane mixtures, because of the extension described in chapter of the COSMO-RS book, COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug by: 3.

The COSMO-RS technique is a novel method for predicting the thermodynamic properties of pure and mixed fluids which are important in many areas, ranging from chemical engineering to drug design.

"COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design" is about this novel technology, which has recently proven to be the Author: Klamt, Andreas.The COSMO-RS technique is a novel method for predicting the thermodynamic properties of pure and mixed fluids which are important in many areas, ranging from chemical engineering to drug design.

COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design is about this novel technology, which has recently proven to be the most Brand: Elsevier Science.Cosmo-Rs: From Quantum Chemistry to Fluid PhaseThermodynamics and Drug Design: Klamt: Books - or: Klamt.