Results 11 to 20 of about 68,518 (201)

Noncovalent Interactions in the Catechol Dimer [PDF]

Biomimetics, 2017
Noncovalent interactions play a significant role in a wide variety of biological processes and bio-inspired species. It is, therefore, important to have at hand suitable computational methods for their investigation.
Vincenzo Barone, Ivo Cacelli, Alessandro Ferretti, Giacomo Prampolini   +3 more
doaj   +5 more sources

Editorial to the Special Issue “Gulliver in the Country of Lilliput: An Interplay of Noncovalent Interactions (Volume II)” [PDF]

Molecules
Noncovalent interactions are the bridge between the ideal gas abstraction and the real world [...]
Ilya G. Shenderovich
doaj   +2 more sources

Another Angle on Benchmarking Noncovalent Interactions [PDF]

Journal of Chemical Theory and Computation
For noncovalent interactions (NCIs), the CCSD(T) coupled cluster method is widely regarded as the `gold standard'. With localized orbital approximations, benchmarks for ever larger NCI complexes are being published; yet tantalizing evidence from quantum Monte Carlo (QMC) results appears to indicate that as the system size grows, CCSD(T) overbinds NCIs ...
Vladimir Fishman, Michał Lesiuk, Jan M. L. Martin, A. Daniel Boese   +3 more
openaire   +4 more sources

Crystal Structure and Noncovalent Interactions of Heterocyclic Energetic Molecules [PDF]

Molecules, 2022
Nitrogen-rich heterocyclic compounds are important heterocyclic substances with extensive future applications for energetic materials due to their outstanding density and excellent physicochemical properties. However, the weak intermolecular interactions
Yan Liu, Jiake Fan, Zhongqing Xue, Yajing Lu, Jinan Zhao, Wenyan Hui   +5 more
doaj   +2 more sources

Editorial: Noncovalent interactions in N/O heterocycles [PDF]

Frontiers in Chemistry
Subbiah Thamotharan, M. Judith Percino, Diego Mauricio Gil   +2 more
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Revealing Noncovalent Interactions [PDF]

Journal of the American Chemical Society, 2010
Molecular structure does not easily identify the intricate noncovalent interactions that govern many areas of biology and chemistry, including design of new materials and drugs. We develop an approach to detect noncovalent interactions in real space, based on the electron density and its derivatives.
Erin R, Johnson, Shahar, Keinan, Paula, Mori-Sánchez, Julia, Contreras-García, Aron J, Cohen, Weitao, Yang   +5 more
openaire   +2 more sources

Methyl groups as widespread Lewis bases in noncovalent interactions

Nature Communications, 2021
Tetrel bonds are noncovalent interactions between electron donors and group 14 elements; in these situations, C(sp3) atoms can act as Lewis acids, accepting electron density.
Oliver Loveday, Jorge Echeverría
doaj   +1 more source

A molecular descriptor of intramolecular noncovalent interaction for regulating optoelectronic properties of organic semiconductors

Nature Communications, 2023
In recent years, intramolecular noncovalent interaction has become an important means to modulate the optoelectronic performances of organic/polymeric semiconductors. However, it lacks a deep understanding and a direct quantitative relationship among the
Meihui Liu, Xiao Han, Hao Chen, Qian Peng, Hui Huang   +4 more
doaj   +1 more source

Aurophilic Interactions in Cationic Three-Coordinate Gold(I) Bipyridyl/Isocyanide Complex

Crystals, 2022
Gold(I) isocyanide complexes featuring Au···Au interactions attract considerable attention because of their tunable photophysical properties. Although the synthetic exploration of isocyanide gold(I) complexes seems reasonable, their structural diversity ...
Mariya V. Grudova, Alexander S. Novikov, Alexey S. Kubasov, Victor N. Khrustalev, Anatoly A. Kirichuk, Valentine G. Nenajdenko, Alexander G. Tskhovrebov   +6 more
doaj   +1 more source

Not Only Hydrogen Bonds: Other Noncovalent Interactions

Crystals, 2020
In this review, we provide a consistent description of noncovalent interactions, covering most groups of the Periodic Table. Different types of bonds are discussed using their trivial names. Moreover, the new name "Spodium bonds" is proposed for group 12
Ibon Alkorta, José Elguero, Antonio Frontera   +2 more
doaj   +1 more source