Results 21 to 30 of about 813,308 (361)

Modeling morphology evolution during solvent-based fabrication of organic solar cells [PDF]

, 2012
Solvent-based techniques usually involve preparing dilute blends of electron-donor and electron-acceptor materials dissolved in a volatile solvent. After some form of coating onto a substrate, the solvent evaporates.
Ganapathysubramanian, Baskar, Ganapathysubramanian, Baskar, Wodo, Olga   +2 more
core   +3 more sources

The Dependence of Implicit Solvent Model Parameters and Electronic Absorption Spectra and Photoinduced Charge Transfer

Scientific Reports, 2020
In this work, the relationship between multiple solvent parameters and charge transfer index was analyzed by multi-factor multi-variate partial least squares regression (PLSR).
Xiangtao Chen, Wenhua Qiao, Wenjing Miao, Yangdong Zhang, Xijiao Mu, Jingang Wang   +5 more
semanticscholar   +1 more source

Ionic-interaction of aqueous and alcoholic poly(vinyl alcohol) in the presence of protons [PDF]

Journal of the Serbian Chemical Society, 2019
The ionic-interactions of acetic acid in H2O-PVOH and H2O-Alcohol-PVOH solvent systems were studied at different temperatures by viscosity method. The viscosities of the poly(vinyl alcohol) were increased with the increase in the concentration ...
Naz Saima, Saeed Rehana
doaj   +1 more source

Parameter Choice Matters: Validating Probe Parameters for Use in Mixed-Solvent Simulations [PDF]

Journal of Chemical Information and Modeling, 2014
Probe mapping is a common approach for identifying potential binding sites in structure-based drug design; however, it typically relies on energy minimizations of probes in the gas phase and a static protein structure. The mixed-solvent molecular dynamics (MixMD) approach was recently developed to account for full protein flexibility and solvation ...
Lexa, Katrina W., Goh, Garrett B., Carlson, Heather A.   +2 more
openaire   +2 more sources

Universal parameters of bulk-solvent masks [PDF]

Acta Crystallographica Section A Foundations and Advances
The bulk solvent is a major component of biomacromolecular crystals that contributes significantly to the observed diffraction intensities. Accurate modelling of the bulk solvent has been recognized as important for many crystallographic calculations. Owing to its simplicity and modelling power, the flat (mask-based) bulk-solvent model is used by most ...
Alexandre Urzhumtsev, Paul Adams, Pavel Afonine   +2 more
openaire   +3 more sources

Predicting Solvation Free Energies Using Parameter-Free Solvent Models [PDF]

The Journal of Physical Chemistry B, 2016
We present a new approach for predicting solvation free energies in nonaqueous solvents. Utilizing the corresponding states principle, we estimate solvent Lennard-Jones parameters directly from their critical points. Combined with atomic solutes and the pressure corrected three-dimensional reference interaction site model (3D-RISM/PC+), the model gives
Misin, Maksim, Palmer, David S., Fedorov, Maxim V.   +2 more
openaire   +3 more sources

Solvent effects on Grubbs’ pre-catalyst initiation rates [PDF]

, 2013
Initiation rates for Grubbs and Grubbs-Hoveyda second generation pre-catalysts have been measured accurately in a range of solvents. Solvatochromic fitting reveals different dependencies on key solvent parameters for the two pre-catalysts, consistent ...
Abboud, Adjiman, Ashworth, Ballistreri, Bielawski, Busacca, Capello, Clavier, David J. Nelson, Delpucha, Farina, Guidry, Gumbel, Henderson, Hoveyda, Ian W. Ashworth, Johnson, Jonathan M. Percy, Kamlet, Katritzky, Kuhn, Louie, Magano, Miao, Minenkov, Monfette, Nelson, Nicolau, Nuñez Zarur, Samojłowicz, Samojłowicz, Sanford, Skrzypczak, Thiel   +33 more
core   +1 more source

Phase chirality and stereo-selective swelling of cholesteric elastomers [PDF]

, 2003
Cholesteric elastomers possess a macroscopic ``phase chirality'' as the director n rotates in a helical fashion along an optical axis $z$ and can be described by a chiral order parameter.
A. R. Tajbakhsh, Belyakov, Bermel, Cicuta, Courty, E. M. Terentjev, Harris, Ho, Hunte, Kim, Mao, Maxein, McKendry, Osipov, Pasteur, S. Courty, Vries, Wang, Warner   +18 more
core   +1 more source

Evolution of dispersion of carbon nanotubes in Polyamide 11 matrix composites as determined by DC conductivity [PDF]

, 2012
Double-walled Carbon NanoTubes (DWCNTs) have been dispersed in a Polyamide 11 (PA11) matrix by two routes: in the solvent way, Polyamide 11 was first dissolved in its solvent to ensure a liquid state dispersion of carbon nanotubes by ultrasonic way; in ...
Aridon, Gwenaëlle, Cadiergues, Laurent, Carponcin, Delphine, Dantras, Eric, Lacabanne, Colette, Levallois, Franck   +5 more
core   +2 more sources

Activity coefficients for liquid organic reactions : towards a better understanding of true kinetics with the synthesis of jasmin aldehyde as showcase [PDF]

, 2019
The aldol condensation of benzaldehyde and heptanal is taken as an example of reversible liquid phase organic reactions to show that inclusion of activity coefficients reveal distinct differences in conversion and product distribution when different ...
Heynderickx, Philippe
core   +1 more source