Results 31 to 40 of about 289,623 (333)
Functional materials based on molecules with hydrogen-bonding ability: applications to drug co-crystals and polymer complexes [PDF]
Royal Society Open Science, 2018 The design, synthesis and property characterization of new functional materials has garnered interest in a variety of fields. Materials that are capable of recognizing and binding with small molecules have applications in sensing, sequestration, delivery
Kristin M. Hutchins
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Hydrogen bond analysis of confined water in mesoporous silica using the reactive force field [PDF]
Mol. Sim. 45, 1437-1446 (2019), 2019 The structural and dynamical properties of water confined in nanoporous silica with a pore diameter of 2.7 nm were investigated by performing large-scale molecular dynamics simulations using the reactive force field. The radial distribution function and diffusion coefficient of water were calculated, and the values at the center of the pore agreed well
arxiv +1 more source
Guanidinium 2-(myristoylsulfanyl)ethanesulfonate
Acta Crystallographica Section E, 2011 In the title compound, CH6N3+·C16H31O4S2− [systematic name: guanidinium 2-(tetradecanoylsulfanyl)ethanesulfonate], each 2-(myristoylthio)ethanesulfonate ion displays hydrogen bonding to three guanidinium counter-ions, which themselves ...
Elizabeth S. Monillas +4 more
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Nature Communications, 2023 In principle, the induced chirality of hybrid perovskites results from symmetry-breaking within inorganic frameworks. However, the detailed mechanism behind the chirality transfer remains unknown due to the lack of systematic studies.
Jaehyun Son +11 more
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Hydrogen release at metal-oxide interfaces: A first principle study of hydrogenated Al/SiO$_2$ interfaces [PDF]
, 2016 The Anode Hydrogen Release (AHR) mechanism at interfaces is responsible for the generation of defects, that traps charge carriers and can induce dielectric breakdown in Metal-Oxide-Semiconductor Field Effect Transistors. The AHR has been extensively studied at Si/SiO$_2$ interfaces but its characteristics at metal-silica interfaces remain unclear.
arxiv +1 more source
Seeking for ultrashort "non-bonded" hydrogen-hydrogen contacts in some rigid hydrocarbons and their chlorinated derivatives [PDF]
Structural Chemistry 25 (2014) 1297, 2013 In this communication a systematic computational survey on some rigid hydrocarbon skeletons, e.g. half-cage pentacyclododecanes and tetracyclododecanes, and their chlorinated derivatives in order to seek for the so-called ultrashort "non-bonded" hydrogen-hydrogen contacts is done.
arxiv +1 more source
Molecules, 2017 Most of the halogen bonding receptors for anions described use halogen bonding binding sites solely in the anion recognition process; only a few examples report the study of anion receptors in which the halogen bonding interaction has been used in ...
Fabiola Zapata +4 more
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Explicit treatment of hydrogen bonds in the Universal Force Field: validation and application for Metal-Organic Frameworks, hydrates and host-guest complexes [PDF]
, 2017 A straightforward means to include explicit hydrogen bonds within the Universal Force Field is presented. Instead of treating hydrogen bonds as non-bonded interaction subjected to electrostatic and Lennard-Jones potentials, we introduce an explicit bond with negligible bond order, thus maintaining the structural integrity of the H-bonded complexes and ...
arxiv +1 more source
Global Challenges, 2021 The aim of this work is to shed light on the origins of unique properties by studying the relationship between viscosity and hydrogen‐bonding interactions of terpene‐based natural deep eutectic solvents (NADES). Five systems including camphor/formic acid,
Chen Fan +3 more
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A second order thermodynamic perturbation theory for hydrogen bond cooperativity in water [PDF]
, 2017 It has been extensively demonstrated through first principles quantum mechanics calculations that water exhibits strong hydrogen bond cooperativity. Classical molecular simulation and statistical mechanics methods typically assume pairwise additivity, meaning they cannot account for these 3-body and higher cooperative effects.
arxiv +1 more source