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Pressure in Molecular Simulations with Scaled Charges. 1. Ionic Systems
continuum) or ECC (electronic continuum correction), has become a widely used simple into account the effects of electronic polarizability. It has been assumed that the continuum permittivity does not depend on de...
Physical chemistry
- 2020 •
- Jimp •
- Link
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Jimp - Článek v periodiku v databázi Web of Science
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Electronic continuum correction without scaled charges
with the continuum electronic polarizability and stimulate a quest for a better model perplex the comparison with experiment, ab initio or polarizable models simulations of nonpolarizable molecular mo...
Physical chemistry
- 2020 •
- Jimp •
- Link
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Modeling Photoionization of Aqueous DNA and Its Components
We present a consistent and efficient computational methodology, which allows to accurately evaluate ionization energies and model photoelectron spectra of aqueous DNA and its individual components....
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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Ionization of aqueous cations: Photoelectron spectroscopy and ab initio calculations of protonated imidazole
Photoelectron spectroscopy and ab initio calculations employing a nonequilibrium polarizable continuum model were employed for determining the vertical ionization potential of aqueous protonated imidazole....
CF - Fyzikální chemie a teoretická chemie
- 2008 •
- Jx
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
A polarizable three-site water model with intramolecular polarizability
The forgotten "atom dipole interaction model" in which several induced dipoles in a molecule can interact is investigated. This model leads to an anisotropic (tensor) polarizability of a molecule using only isotropic (scala...
CF - Fyzikální chemie a teoretická chemie
- 2008 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
On Determination of the Vapor-Liquid Envelope for Polarizable Models by Monte Carlo Simulation.
We present Gibbs ensemble Monte Carlo (GEMC) simulations of SCPDP polarizable model for water. Our results seem to be more consistent and accurate than the literature data. Our simulations suggest that GEMC of polarizable <...
CF - Fyzikální chemie a teoretická chemie
- 2001 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Multi-scale modeling of electronic spectra of three aromatic amino acids: importance of conformational averaging and explicit solute-solvent interactions
and MCD the usual polarizable continuum solvent model did not yield satisfactory involved in protein folding. However, the modeling that provides the necessary link for a relatively accurate modeling. Ene...
Physical chemistry
- 2014 •
- Jimp •
- Link
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Jimp - Článek v periodiku v databázi Web of Science
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A Molecular-Based Theory for the Thermodynamic Properties of Water.
We present Gibbs ensemble Monte Carlo (GEMC) simulations of SCPDP polarizable model for water. Our results seem to be more consistent and accurate than the literature data. Our simulations suggest that GEMC of polarizable <...
CF - Fyzikální chemie a teoretická chemie
- 2001 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Embedded Cluster Models for Reactivity of the Hydrated Electron
minimum energy paths that carefully chosen cluster models with no more than six water molecules embedded in a polarizable continuum are able to capture the essential featuresOur computational study presents embedded cluste...
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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Structure of supercooled water: Polarizable BK3 model versus non-polarizable models
The polarizable BK3 model of water was simulated, using both Monte Carlo water have been obtained for non-polarizable models, in most cases the ST2 one, we, and qualitatively different non-polarizable ...
Condensed matter physics (including formerly solid state physics, supercond.)
- 2018 •
- Jimp •
- Link
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Jimp - Článek v periodiku v databázi Web of Science
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