نتایج جستجو برای: microsolvation
تعداد نتایج: 118 فیلتر نتایج به سال:
The microsolvated state of a molecule, represented by its interactions with only a small number of solvent molecules, can play a key role in determining the observable bulk properties of the molecule. This is especially true in cases where strong local hydrogen bonding exists between the molecule and the solvent. One method that can probe the microsolvated states of charged molecules is differe...
Phthalocyanine and porphyrin were among the first organic compounds investigated by means of electronic spectroscopy in superfluid helium nanodroplets. Superfluid helium nanodroplets serve as a very gentle host system for preparing cold and isolated molecules. The uniqueness of helium nanodroplets is with respect to the superfluid phase which warrants the vanishing viscosity and, thus, minimal ...
How salts affect water structure is an important topic in many research fields. Salt-water clusters can be used as model systems to extract interaction information that is difficult to obtain directly from bulk solutions. In the present study, integrated tempering sampling molecular dynamics (MD) are combined with quantum mechanics (QM) calculations to overcome the sampling problem in cluster s...
A combined theoretical and experimental study of the effect of microhydration on ionization energies (IEs) of thymine is presented. The experimental IEs are derived from photoionization efficiency curves recorded using tunable synchrotron VUV radiation. The onsets of the PIE curves are 8.85 +/- 0.05, 8.60 +/- 0.05, 8.55 +/- 0.05, and 8.40 +/- 0.05 eV for thymine, thymine mono-, di-, and trihydr...
Liquid:vapor and liquid:liquid interfaces exhibit complex organizational structure and dynamics at the molecular level. In the case of water and organic solvents, the hydrophobicity of the organic, its conformational flexibility, and compressibility, all influence interfacial properties. This work compares the interfacial tension, width, molecular conformations and orientations at the vapor and...
In this study, the interaction between NO2+ cation and Hen (n = 1-7) clusters is investigated by means of ab initio calculations at MP2/aug-cc-pVTZ and QCISD/aug-cc-pVTZ computational levels. The first and second solvation shells were obtained while N atom of NO2+ interacts with five and two He atoms, respectively. Stabilizat...
نمودار تعداد نتایج جستجو در هر سال
با کلیک روی نمودار نتایج را به سال انتشار فیلتر کنید