Dissecting Solvent Effects on Hydrogen Bonding. [PDF]
Angew Chem Int Ed Engl, 2022 Meredith NY +6 more
europepmc +2 more sources
Structure and thermodynamics of a mixture of patchy and spherical colloids: a multi-body association theory with complete reference fluid information [PDF]
, 2016 A mixture of solvent particles with short-range, directional interactions and solute particles with short-range, isotropic interactions that can bond multiple times is of fundamental interest in understanding liquids and colloidal mixtures.
Allen M. P. +4 more
core +3 more sources
Theoretical Study of Solvent Effects on the Platinum-Catalyzed Oxygen Reduction Reaction [PDF]
, 2010 We report here density functional theory (DFT) studies (PBE) of the reaction intermediates and barriers involved in the oxygen reduction reaction (ORR) on a platinum fuel cell catalyst.
Goddard, William A., III +4 more
core +1 more source
Recycling of solvent used in a solvent extraction of petroleum hydrocarbons contaminated soil. [PDF]
, 2011 The application of water washing technology for recycling an organic composite solvent consisting of hexane and pentane (4:1; TU-A solvent) was investigated for extracting total petroleum hydrocarbons (TPH) from contaminated soil. The effects of water
Coulon, Frederic +5 more
core +1 more source
Microscopic theory of solvent mediated long range forces: influence of wetting [PDF]
, 2002 We show that a general density functional approach for calculating the force between two big particles immersed in a solvent of smaller ones can describe systems that exhibit fluid-fluid phase separation: the theory captures effects of strong adsorption (
A. J Archer +10 more
core +2 more sources
Solvent Effects in Molecular Recognition. [PDF]
Acta Chemica Scandinavica, 1990 Abstract
D. B. Smithrud +7 more
openaire +1 more source
Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2022 In the production of polymeric membranes used in water treatment by the non-solvent-induced phase separation (NIPS) method, the materials used in the membrane casting solution and the interaction of these materials greatly affect the properties and ...
Seren Acarer
doaj +1 more source
Modeling the absorption spectrum of the permanganate ion in vacuum and in aqueous solution [PDF]
, 2017 The absorption spectrum of the MnO$_{4}$$^{-}$ ion has been a test-bed for quantum-chemical methods over the last decades. Its correct description requires highly-correlated multiconfigurational methods, which are incompatible with the inclusion of ...
Hedegård, Erik Donovan +1 more
core +3 more sources
Molecules, 2022 Contemporary design of new organic non-linear optical (NLO) materials relies to a large extent on the understanding of molecular and electronic structure–property relationships revealed during the years by available computational approaches. The progress
Tomáš Hrivnák +3 more
doaj +1 more source
Bosonic Helium droplets with cationic impurities: onset of electrostriction and snowball effects from quantum calculations [PDF]
, 2007 Variational MonteCarlo and Diffusion MonteCarlo calculations have been carried out for cations like Li$^+$, Na$^+$ and K$^+$ as dopants of small helium clusters over a range of cluster sizes up to about 12 solvent atoms. The interaction has been modelled
E. Bodo +8 more
core +2 more sources