3D-RISM-KH molecular theory of solvation and density functional theory investigation of the role of water in the aggregation of model asphaltenes.
da Costa LM, Hayaki S, Stoyanov SR, Gusarov S, Tan X, Gray MR, Stryker JM, Tykwinski R, Carneiro JW, Sato H, Seidl PR, Kovalenko A.
da Costa LM, et al.
Phys Chem Chem Phys. 2012 Mar 21;14(11):3922-34. doi: 10.1039/c2cp23131j. Epub 2012 Feb 9.
Phys Chem Chem Phys. 2012.
PMID: 22322391
The (1)H NMR chemical shifts of PBP monomers and dimers predicted using the gauge-independent atomic orbital method and polarizable continuum model for solvation in chloroform are in an excellent agreement with the experimental results for dilute and concentrated PBP solutions in …
The (1)H NMR chemical shifts of PBP monomers and dimers predicted using the gauge-independent atomic orbital method and polarizable continuu …