Results 1 to 10 of about 68,518 (201)

Thermoring basis for the proton-driven heat activation of a cation-selective channel in myriapods

Scientific Reports
Thermo-gated ion channels undergo significant time-dependent structural rearrangements for activation. Although the tertiary noncovalent interaction networks can be constrained as thermorings to explain specific temperature thresholds and sensitivity ...
Guangyu Wang
doaj   +1 more source

Matere Bonds in Technetium Compounds: CSD Survey and Theoretical Considerations

Crystals, 2023
Noncovalent interactions involving metals as electron acceptors are continuously under investigation. The term “matere bond” has been proposed to identify noncovalent donor–acceptor interactions where elements of group 7 of the periodic table play the ...
Sergi Burguera, Rosa M. Gomila, Antonio Bauzá, Antonio Frontera   +3 more
doaj   +1 more source

Folding of a donor–acceptor polyrotaxane by using noncovalent bonding interactions [PDF]

, 2008
Mechanically interlocked compounds, such as bistable catenanes and bistable rotaxanes, have been used to bring about actuation in nanoelectromechanical systems (NEMS) and molecular electronic devices (MEDs).
A. Z. Stieg, Appella, Beebe, Berna, Binnig, Chatterjee, Collier, Collier, D. Benitez, Estroff, Fletcher, Frechet, Harth, Hawker, J. F. Stoddart, J. K. Gimzewski, J. R. Heath, Kim, Liu, Liu, Miljanic, Sheiko, Srinivasachari, Torn  e, W. R. Dichtel, W. Zhang, Wenz   +26 more
core   +3 more sources

Extension of the B3LYP - Dispersion-Correcting Potential Approach to the Accurate Treatment of both Inter- and Intramolecular Interactions

, 2013
We recently showed that dispersion-correcting potentials (DCPs), atom-centered Gaussian-type functions developed for use with B3LYP (J. Phys. Chem. Lett.
DiLabio, Gino A., Koleini, Mohammad, Torres, Edmanuel   +2 more
core   +1 more source

Density Functional Theory Approach to Noncovalent Interactions via Interacting Monomer Densities [PDF]

, 2010
A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT) interaction energy and
Adamo, Ahlrichs, Allen, Becke, Becke, Boese, Chai, Cybulski, Elstner, Grimme, Grzegorz Chałasiński, Grüning, Gutowski, Halkier, Hellmann, Heßelmann, Heßelmann, Janesko, Jansen, Jeziorski, Johnson, Jurečka, Korona, Lundqvist, Marcin Modrzejewski, Małgorzata M. Szczęśniak, Michał Hapka, Misquitta, Misquitta, Neumann, Peach, Perdew, Piotr S. Żuchowski, Rajchel, Rajchel, Rybak, Sadlej, Soldán, Stephens, Tawada, Toulouse, Tsuzuki, von Lilienfeld, Wu, Wu, Zhang, Zhao, Zimmerli, Ángyán, Łukasz Rajchel   +49 more
core   +3 more sources

Tunable biohybrid hydrogels from coacervation of hyaluronic acid and PEO‐based block copolymers [PDF]

, 2020
Accurately tuning the macroscopic properties of biopolymer‐based hydrogels remains challenging due to the ill‐defined molecular architecture of the natural building blocks.
Gopez, Jeffrey D., Klinger, Daniel, Mabesoone, Mathijs F. J., Paulus, Ilka E.   +3 more
core   +1 more source

Non-Covalent Interactions in Coordination Chemistry

Inorganics
Non-covalent interactions [...]
Alexey S. Kubasov, Varvara V. Avdeeva
doaj   +1 more source

Recent Advances in Self‐Healable Intelligent Materials Enabled by Supramolecular Crosslinking Design

Advanced Intelligent Systems, 2021
High‐performance intelligent materials with unique stimulus‐responsive properties are highly desired in the future as the rapid development of intelligent systems for Internet‐of‐Things applications.
Jize Liu, Xinkai Li, Xin Yang, Xinxing Zhang   +3 more
doaj   +1 more source

Chemical accuracy from quantum Monte Carlo for the Benzene Dimer [PDF]

, 2015
We report an accurate study of interactions between Benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory (DFT) using different van der Waals
Azadi, Sam, Cohen, R. E.
core   +1 more source

Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional

, 2012
Without the use of any empirical fitting to experimental or high-level ab initio data, we present a double-hybrid density functional approximation for the exchange-correlation energy, combining the exact Hartree-Fock exchange and second-order Moller ...
Adamo, Bally, Becke, Boys, Brémond, Burns, Chai, Chai, Chai, Chai, Cohen, Curtiss, Curtiss, Curtiss, Dion, Dirac, Dobson, Grimme, Grimme, Grimme, Grimme, Grimme, Jeng-Da Chai, Jurečka, Kendall, Kohn, Kurlancheek, Mller, Perdew, Perdew, Perdew, Perdew, Pople, Raghavachari, Redfern, Rezac, Shan-Ping Mao, Shao, Sharkas, Song, Steinmann, Stephens, Takatani, Tao, Toulouse, Wodrich, Zhang, Zhao, Zhao, Zhao, Zhao   +50 more
core   +1 more source