Quantifying intermolecular interactions of ionic liquids using cohesive energy densities [PDF]
Royal Society Open Science, 2017 For ionic liquids (ILs), both the large number of possible cation + anion combinations and their ionic nature provide a unique challenge for understanding intermolecular interactions.
Kevin R. J. Lovelock
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The Intermolecular Interactions of Pyrene and its Oxides in Toluene Solution [PDF]
, 2022 In this work, the Conformer-Rotamer Ensemble Sampling Tool, (CREST) with the underlying semi-empirical GFN2-xtb method was used for automated geometry exploration of the homodimers of pyrene, pyrene-4,5-dione, and pyrene-4,5,9,10- tetraone, along with ...
Alex, Brown, Nathanael J., King
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Fitted models for intermolecular interactions from first principles
, 2022 Szalewicz, KrzysztofModern electronic structure methods are able to describe molecular systems accurately enough to predict most observed phenomena. Unfortunately, the compu- tational cost of such methods becomes prohibitively high as the size of the ...
Metz, Michael P.
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Analysis of CF···FC interactions on cyclohexane and naphthalene frameworks [PDF]
, 2014 The authors thank EaStCHEM, the Royal Society (for a Wolfson Merit Award for D.O’H.) and CNPq and FAPESP are also gratefully acknowledged for the studentships (to R.A.C.
Rodrigo A. Cormanich (1751113) +7 more
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Molecules, 2021 X-ray structural determinations and computational studies were used to investigate halogen interactions in two halogenated oxindoles. Comparative analyses of the interaction energy and the interaction properties were carried out for Br···Br, C-H···Br, C ...
Rodrigo A. Lemos Silva +4 more
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Anomalous nonadditive dispersion interactions in systems of three one-dimensional wires [PDF]
, 2014 The nonadditive dispersion contribution to the binding energy of three one-dimensional (1D) wires is investigated using wires modeled by (i) chains of hydrogen atoms and (ii) homogeneous electron gases.
Misquitta, Alston J. +14 more
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Analysis of Protein-Protein Interactions for Intermolecular Bond Prediction
Molecules, 2022 Protein-protein interactions often involve a complex system of intermolecular interactions between residues and atoms at the binding site. A comprehensive exploration of these interactions can help reveal key residues involved in protein-protein ...
Justin Z. Tam +3 more
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Arsenic-Involving Intermolecular Interactions in Crystal Structures: The Dualistic Behavior of As(III) as Electron-Pair Donor and Acceptor [PDF]
, 2023 The element arsenic and its compounds pollute fresh water due to their toxicity and are a significant cause of human health problems in some countries. An important way to remove arsenic from freshwater uses intermolecular-interaction-based filters, e.g.
Yaser Balmohammadi +5 more
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Intermolecular interactions in a phenol-substituted benzimidazole
Acta Crystallographica Section E: Crystallographic Communications, 2019 Hydrogen bonding plays an important role in the design of solid-state structures and gels with desirable properties. 1-(4-Hydroxybenzyl)-2-(4-hydroxyphenyl)-5,6-dimethyl-1H-benzimidazole was isolated as the acetone disolvate, C22H20N2O2·2C3H6O.
David K. Geiger +2 more
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(E)-Benzyl 2-{4-[ethyl(2-hydroxyethyl)amino]benzylidene}hydrazinecarbodithioate
IUCrData, 2021 In the title compound, C19H23N3OS2, the dihedral angle between the aromatic rings is 86.80 (8)° and the tertiary amine grouping is almost planar (bond-angle sum at the N atom = 360.0°).
Hui Guo, Wenli Du, Haoyu Zhou
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