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Intermolecular .pi.-.pi. interactions in solids
A parameter-free DFT/CCSD(T) correction scheme is proposed for precise calculations (close to CCSD(T) accuracy) of weakly bound molecular solids. The correction scheme has been tested for solid benzene and graphite....
CF - Fyzikální chemie a teoretická chemie
- 2008 •
- Jx
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Vapour/Liquid Coexistence in Long-Range Yukawa Fluids Determined by Means of an Augmented van der Waals Approach
The vapour-liquid phase diagram of long-range Yukawa fluids with the decay parameter z sigma <= 1 is calculated by means of an augmented van der Waals theory based. Comparison with Monte Carlo simulation data, as well as wi...
CF - Fyzikální chemie a teoretická chemie
- 2011 •
- Jx •
- Link
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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Augmented van der Waals Equations of State: SAFT-VR versus Yukawa Based van der Waals Equation
Performance of the SAFT-VR equation of state developed for the hard sphere based simple fluids, namely the square-well, Sutherland and Yukawa fluids, is examined by comparing its results with simulation data and an augmented van der...
CF - Fyzikální chemie a teoretická chemie
- 2011 •
- Jx •
- Link
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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Entropy driven phase separation for mixtures of hard spheres and global phase diagram of augmented van der Waals equation of state.
A recently proposed equation of state for hard-sphere mixtures predicts fluid-fluid phase separation in a region of high densities. The equation is used as a repulsive term in augmented van der Waals equation of state.Globa...
CF - Fyzikální chemie a teoretická chemie
- 2000 •
- A
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A - Audiovizuální tvorba
A New Concept for Augmented Van der Waals Equations of State
and that an accurate equation of state can be obtained using only the crude mean field (augmented van der Waals) approach.
CF - Fyzikální chemie a teoretická chemie
- 2010 •
- Jx
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Virial expansions and augmented van der Waals approach: Application to Lennard-Jones-like Yukawa fluid
We argue that recently proposed [Melnyk et al., Fluid Phase Equilibr., 2009, 279, 1] a criterion to split the pair interaction energy into two parts, one of which is forced to be esponsible the most accurate as possible for excluded volume energy in ...
CF - Fyzikální chemie a teoretická chemie
- 2015 •
- Jx •
- Link
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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Ground State Potential Surface for van der Waals Complexes: Ab initio Second Order Moller-Plesset Study on Benzene... N2 van der Waals Molecule.
Annotation not available...
CF - Fyzikální chemie a teoretická chemie
- 1993 •
- Jx
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
van der Waals coefficients for systems with ultracold polar alkali-metal molecules
A systematic study of the leading isotropic van der Waals coefficients for the alkali-metal atom+molecule and molecule+molecule systems is presented. Dipole moments and static and dynamic dipole polarizabilities are calculated emplo...
CF - Fyzikální chemie a teoretická chemie
- 2013 •
- Jx •
- Link
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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Global phase diagrams of the van der Waals-Dieterici and the BMCSL-Dieterici equations of state
Global phase diagrams of a binary mixture of attractive hard spheres described by the van der Waals-Dieterici and Boublik-Mansoori-Carnahan-Starling-Leland-Dieterici equations of state (with a square root combining rule for cross-at...
CF - Fyzikální chemie a teoretická chemie
- 2004 •
- Jx
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Van der Waals Attraction and Coalescence of Aqueous Salt Nanodroplets.
Collisions of aqueous salt nanodroplets at zero initial relative velocity are investigated by means of molecular dynamics simulations. The character of the van der Waals interactions, which bring the droplets together and cause coal...
CF - Fyzikální chemie a teoretická chemie
- 2003 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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