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Aqueous-Phase and End-Group Engineering Synergistically Modulate CO<sub>2</sub> Reduction on Porphyrin Single-Atom Catalysts: Mechanistic Insights. [PDF]
ACS OmegaWang K +5 more
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Accounts of Chemical Research, 2004
AbstractFor Abstract see ChemInform Abstract in Full Text.
George A, Olah, Douglas A, Klumpp
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AbstractFor Abstract see ChemInform Abstract in Full Text.
George A, Olah, Douglas A, Klumpp
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Journal of Pharmaceutical Sciences, 2013
Olanzapine was crystallized from 12 organic solvents alone or in mixture, by cooling in the freezer, by slow evaporation of the solvent, or by suspending olanzapine powder for some time in the solvent. All the samples thus obtained were examined by thermal analysis (differential scanning calorimetry-DSC and thermogravimetry-TG) to certify the formation
CAVALLARI, CRISTINA +2 more
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Olanzapine was crystallized from 12 organic solvents alone or in mixture, by cooling in the freezer, by slow evaporation of the solvent, or by suspending olanzapine powder for some time in the solvent. All the samples thus obtained were examined by thermal analysis (differential scanning calorimetry-DSC and thermogravimetry-TG) to certify the formation
CAVALLARI, CRISTINA +2 more
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Acta Crystallographica Section C Crystal Structure Communications, 2004
The crystal structures of three solvates of zafirlukast [systematic name: cyclopentyl N-{1-methyl-3-[2-methyl-4-(o-tolylsulfonylaminocarbonyl)benzyl]-1H-indol-5-yl}carbamate], viz. the monohydrate, C(31)H(33)N(3)O(6)S.H(2)O, (I), the methanol solvate, C(31)H(33)N(3)O(6)S.CH(3)OH, (II), and the ethanol solvate, C(31)H(33)N(3)O(6)S.C(2)H(5)OH, (III ...
Dmitry, Goldring +8 more
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The crystal structures of three solvates of zafirlukast [systematic name: cyclopentyl N-{1-methyl-3-[2-methyl-4-(o-tolylsulfonylaminocarbonyl)benzyl]-1H-indol-5-yl}carbamate], viz. the monohydrate, C(31)H(33)N(3)O(6)S.H(2)O, (I), the methanol solvate, C(31)H(33)N(3)O(6)S.CH(3)OH, (II), and the ethanol solvate, C(31)H(33)N(3)O(6)S.C(2)H(5)OH, (III ...
Dmitry, Goldring +8 more
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2018
This dissertation consists of two closely related parts: theory development and coding of correlation effects in a model potential for solvation, and study of solvent effects on chemical reactions and processes.;The effective fragment potential (EFP) method has been re-parameterized, using density functional theory (DFT), more specifically, the B3LYP ...
Carlos Silva López, Olalla Nieto Faza
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This dissertation consists of two closely related parts: theory development and coding of correlation effects in a model potential for solvation, and study of solvent effects on chemical reactions and processes.;The effective fragment potential (EFP) method has been re-parameterized, using density functional theory (DFT), more specifically, the B3LYP ...
Carlos Silva López, Olalla Nieto Faza
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Chemistry – A European Journal, 2016
AbstractSolvation effects influence reaction equilibria by preferentially stabilizing reactants or products (differential solvation). We propose using simple electrostatic concepts to qualitatively interpret and understand these effects, applying the Born and Kirkwood–Onsager equations.
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AbstractSolvation effects influence reaction equilibria by preferentially stabilizing reactants or products (differential solvation). We propose using simple electrostatic concepts to qualitatively interpret and understand these effects, applying the Born and Kirkwood–Onsager equations.
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Hybrid Solvation Model with First Solvation Shell for Calculation of Solvation Free Energy
ChemPhysChem, 2020AbstractWe present a hybrid solvation model with first solvation shell to calculate solvation free energies. This hybrid model combines the quantum mechanics and molecular mechanics methods with the analytical expression based on the Born solvation model to calculate solvation free energies.
Xin Xin +3 more
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2006
Solvent dynamical effects on relaxation and reaction process were considered in Chapters 13 and 14. These effects are usually associated with small amplitude solvent motions that do not appreciably change its configuration. However, the most important solvent effect is often equilibrium in nature—modifying the free energies of the reactants, products ...
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Solvent dynamical effects on relaxation and reaction process were considered in Chapters 13 and 14. These effects are usually associated with small amplitude solvent motions that do not appreciably change its configuration. However, the most important solvent effect is often equilibrium in nature—modifying the free energies of the reactants, products ...
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Hexaphenylhexaphosphinane benzene solvate
Acta Crystallographica Section C Crystal Structure Communications, 2008In the molecular crystal of hexaphenylhexaphosphinane benzene solvate, C(36)H(30)P(6).C(6)H(6), representing the trigonal form of phosphobenzene as a solvate, the six-membered ring of P atoms adopts a chair conformation wherein the six phenyl groups are located in equatorial positions. The molecules [molecular symmetry 3 (C(3i))] are stacked infinitely
Jan J, Weigand +2 more
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