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Molecular modelling of zinc sulphide nanoparticles stabilized by cetyltrimethylammonium bromide
(CTA) cations without water and in a water environment were built and characterized by calculation of sublimation energies. The results of the molecular modelling without water favourable model i...
CI - Průmyslová chemie a chemické inženýrství
- 2014 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
A polarizable three-site water model with intramolecular polarizability
model of water reproducing the experimental tensor polarizability is developed and tested using molecular dynamics calculations.The forgotten "atom dipole interaction model" in which several induced dipoles in a m...
CF - Fyzikální chemie a teoretická chemie
- 2008 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Heavy Water Models for Classical Molecular Dynamics: Effective Inclusion of Nuclear Quantum Effects
In the spirit of the Feymann-Hibbs approach, we develop here two water models for classical molecular dynamics by fitting experimental differences between H2O and D2O. We show that a 3-site SPCE-based model accurat...
Physical chemistry
- 2021 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
Water models in molecular dynamics simulation prediction of dielectric properties of biomaterials
permittivity of a simple biomolecular sample using computational molecular dynamics simulations. We focus here on the role of a molecular model of water since it is the major samples. Here, for the first time, we ...
Electrical and electronic engineering
- 2019 •
- JSC •
- Link
Rok uplatnění
JSC - Článek v periodiku v databázi SCOPUS
Výsledek na webu
On a molecular origin of properties of water
-dependent site-site potentials are constructed from a realistic water model to provide a missing direct link between complex force fields (intermolecular interaction models) and artificial simple theoretical models
Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
- 2022 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
A sodium atom in a large water cluster: Electron delocalization and infrared spectra
Ab initio molecular dynamics simulations modeling low-energy collisions of a sodium atom with a cluster with more than 30 water molecules are presented....
CF - Fyzikální chemie a teoretická chemie
- 2008 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Advances in the Description of Thermodynamic Properties of Alkanolic Systems
models (of association) to describe the thermodynamic properties of alkanolic systems will be outlined, namely (i) molecular simulations for the water and methanol mixtures, and (ii simulations on water?methanol m...
CF - Fyzikální chemie a teoretická chemie
- 2008 •
- D
Rok uplatnění
D - Stať ve sborníku
Are waters around RNA more than just a solvent? An insight from molecular dynamics simulations.
of water model has a visible impact on the predicted structure and structural dynamics, and concentration of the ions. Furthermore, the water model effect is sequence dependent of A-RNAstructural dynamics to the <...
CF - Fyzikální chemie a teoretická chemie
- 2014 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Simulated surface potentials at the vapor-water interface for the KCI aqueous electrolyte solution
Classical molecular dynamics simulations with polarizable potential models were carried out to quantitatively determine the effects of KCl salt concentrations on the electrostatic surface potentials of the vapor-liquid interface of ...
CF - Fyzikální chemie a teoretická chemie
- 2006 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Solubility of Apolar Fluids in Water: A Simple Molecular Model and Theory.
Annotation not available...
CF - Fyzikální chemie a teoretická chemie
- 2000 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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