PoznańThe results of a comparative ab initio study of solvation effects in a process of hydrogen bonddriven dimerisation of two small organic molecules - formamide and a primary amide of the α-hydroxyaceticacid are here presented. Differences between various dielectric continuum models (i.e. Onsager, PCM, IPCMand SCIPCM), their performance and range of applicability are reported and discussed
The thermodynamic properties of a selected set of benchmark hydrogen-bonded systems (acetic acid dim...
The three-dimensional reference interaction site model with the closure relation by Kovalenko and Hi...
International audienceMost chemical (or biochemical) reactions take place in a liquid solvent. Water...
PoznańThe results of a comparative ab initio study of solvation effects in a process of hydrogen bon...
In this paper, the performance of a wide range of DFT methods is assessed for the calculation of int...
The point-chart approximation of the Miertus-Scrocco-Tomasi solvation model (MST-PC) based on a cont...
The thermodynamic properties of a selected set of benchmark hydrogen-bonded systems (acetic acid dim...
Solvation and solvent effects play an important role in diverse chemical processes ranging from reac...
We applied a multiscale modeling approach that involves the statistical\u2013mechanical three-dimens...
Recent years have witnessed a renewed interest in statistical mechanics of solvation directed toward...
First and second dissociation constants (p<i>K</i><sub>a</sub> values) of oxalic acid, malonic acid,...
Recent years have witnessed a renewed interest in statistical mechanics of solvation directed toward...
First and second dissociation constants (p<i>K</i><sub>a</sub> values) of oxalic acid, malonic acid,...
Solvation free energies ΔGsoltot of cyclic polyethers (CH2CH2O)n (n=2,6) in aqueous and tetrachlorom...
In this work we conduct a systematic ab initio study of the solvation of small alkane, monoalcohol a...
The thermodynamic properties of a selected set of benchmark hydrogen-bonded systems (acetic acid dim...
The three-dimensional reference interaction site model with the closure relation by Kovalenko and Hi...
International audienceMost chemical (or biochemical) reactions take place in a liquid solvent. Water...
PoznańThe results of a comparative ab initio study of solvation effects in a process of hydrogen bon...
In this paper, the performance of a wide range of DFT methods is assessed for the calculation of int...
The point-chart approximation of the Miertus-Scrocco-Tomasi solvation model (MST-PC) based on a cont...
The thermodynamic properties of a selected set of benchmark hydrogen-bonded systems (acetic acid dim...
Solvation and solvent effects play an important role in diverse chemical processes ranging from reac...
We applied a multiscale modeling approach that involves the statistical\u2013mechanical three-dimens...
Recent years have witnessed a renewed interest in statistical mechanics of solvation directed toward...
First and second dissociation constants (p<i>K</i><sub>a</sub> values) of oxalic acid, malonic acid,...
Recent years have witnessed a renewed interest in statistical mechanics of solvation directed toward...
First and second dissociation constants (p<i>K</i><sub>a</sub> values) of oxalic acid, malonic acid,...
Solvation free energies ΔGsoltot of cyclic polyethers (CH2CH2O)n (n=2,6) in aqueous and tetrachlorom...
In this work we conduct a systematic ab initio study of the solvation of small alkane, monoalcohol a...
The thermodynamic properties of a selected set of benchmark hydrogen-bonded systems (acetic acid dim...
The three-dimensional reference interaction site model with the closure relation by Kovalenko and Hi...
International audienceMost chemical (or biochemical) reactions take place in a liquid solvent. Water...
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