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Structure, Dynamics, and Reactivity of Hydrated Electrons by Ab Initio Molecular Dynamics
In this review we discuss our investigations of electrons solvated in water by means of ab initio molecular dynamics simulations.
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
Fully solvated molecular dynamics simulations of duplexes formed by modified oligonucleotides with nonisosteric phosphonate and xylo internucleoside linkages and their natural counterpart
Fully solvated molecular dynamics simulations of duplexes formed by modified oligonucleotides with nonisosteric phosphonate and xylo internucleoside linkages and their natural counterpart......
BO - Biofyzika
- 2001 •
- D
Rok uplatnění
D - Stať ve sborníku
Fully solvated molecular dynamics simulations of duplexes formed by modified oligonucleotides with xylo/phosphodiesteric and xylo/phosphonate internucleoside linkages and their natural counterpart
Fully solvated molecular dynamics simulations of duplexes formed by modified oligonucleotides with xylo/phosphodiesteric and xylo/phosphonate internucleoside linkages and their natural counterpart......
BO - Biofyzika
- 2002 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Interior and interfacial aqueous solvation of benzene dicarboxylate dianions and their methylated analogues: A combined molecular dynamics and photoelectron spectroscopy study
Aqueous solvation of benzene dicarboxylate dianions (BCD2-) was studied by means of photoelectron spectroscopy and molecular dynamics simulations....
CF - Fyzikální chemie a teoretická chemie
- 2005 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Fully solvated molecular dynamics simulations of a duplex formed by a modified oligonucleotide with the isosteric phosphonate internucleoside linkages and its natural counterpart
Fully solvated molecular dynamics simulations of a duplex formed by a modified oligonucleotide with the isosteric phosphonate internucleoside linkages and its natural counterpart......
BO - Biofyzika
- 2000 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Polarizability and Aqueous Solvation of the Sulfate Dianion.
Polarizability of the sulfate dianion solvated in water clusters and classical and Car-Parrinello molecular dynamics. Quantum chemistry calculations dynamics simulations replacing water oxygens and hydrogens by fractional p...
CF - Fyzikální chemie a teoretická chemie
- 2003 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
The Effect of Network Solvation on the Viscoelastic Response of Polymer Hydrogels
the contribution caused by the presence of water. Here, we use molecular dynamics simulation in an attempt to include the effect of physically bound water via polymer chain solvation on the viscoelastic response of hydrogels. Our m...
Polymer science
- 2017 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
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Surface Solvation of Halogen Anions in Water Clusters: An ab initio Molecular Dynamics Study of the Cl-(H 2 O) 6 Complex.
The structure and dynamics of Cl-(H2O)6 has been studied by ab initio molecular dynamics using the Car-Parrinello approach, and compared to results of ab initio quantum chemical calculations, molecular dynamics based on bot...
CF - Fyzikální chemie a teoretická chemie
- 2001 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Solvation dynamics of lithium salts in wet nitrobenzene
Dynamics of solvation of lithium salts in "wet" nitrobenzene was studied by 7Li NMR and by FTIR. Well-resolved NMR peaks corresponding to various solvatomers. It has beenfound that the solvation equilibria are dominated by ...
CF - Fyzikální chemie a teoretická chemie
- 2006 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Structure and dynamics of solvated hydrogenoxalate and oxalate anions: theoretical study
Hydrogenoxalate (charge - 1) and oxalate (charge - 2) anions and their solvated. The solvation envelope of water molecules around them and the role of water on the conformation of the anions was revealed by means of Born-Oppenheimer...
EE - Mikrobiologie, virologie
- 2016 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
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