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Statistical thermodynamics for the unexpectedly large difference between disaccharide stereoisomers in terms of solubility in water
Tomohiko Hayashi, Masahiro Kinoshita
DOI: 10.1039/C8CP04377A
Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory
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Fabio Jonas Oldenburg, Marta Bon, Daniele Perego, Daniela Polino, Teodoro Laino, Lorenz Gubler
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Ion–peptide interactions between alkali metal ions and a termini-protected dipeptide: modeling a portion of the selectivity filter in K+ channels
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Exciton localization in excited-state dynamics of a tetracene trimer: a surface hopping LC-TDDFTB study
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Molecular dynamics study on the role of solvation water in the adsorption of hyperactive AFP to the ice surface
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The influence of nanoparticles on the polarizabilities and hyperpolarizabilities of photochromic molecules
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Unravelling the solvent polarity effect on the excited state intramolecular proton transfer mechanism of the 1- and 2-salicylideneanthrylamine. A TD-DFT case study
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