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- Krawczuk, Anna, et al. Show all 8 Authors
- RSC advances 2018 v.8 no.33 pp. 18672-18681
- antagonists; computational methodology; drugs; geometry; hydrogen bonding; moieties; pharmacology; quantum mechanics
- ... The development of compounds with enhanced activity and selectivity by a conserved spatial orientation of the pharmacophore elements has a long history in medicinal chemistry. Rigidified compounds are an example of this concept. However, the intramolecular interactions were seldom used as a basis for conformational restraints. Here, we show the weak intramolecular interactions that contribute to t ...
- Krawczuk, Anna, et al. Show all 4 Authors
- The Journal of Physical Chemistry C 2016 v.120 no.8 pp. 4481-4494
- crystals; mathematical theory; physical chemistry; prediction; quantum mechanics; refractive index
- ... The Quantum Theory of Atoms in Molecules (QTAIM) to distribute the molecular polarizability tensors over submolecular sites is employed to improve the prediction of local field tensors of molecular crystals and therefore of their linear and second-order nonlinear optical susceptibilities. This extension of the two-step multiscale procedure is intended to better describe crystals built of molecules ...