Results 61 to 70 of about 33,644 (159)

σ-Hole Interactions: Perspectives and Misconceptions

Crystals, 2017
After a brief discussion of the σ-hole concept and the significance of molecular electrostatic potentials in noncovalent interactions, we draw attention to some common misconceptions that are encountered in that context: (1) Since the electrostatic ...
Peter Politzer, Jane S. Murray
doaj   +1 more source

Structural and Mechanistic Studies of γ-Fe2O3 Nanoparticle as Hydroxyurea Drug Nanocarrier

Orbital: The Electronic Journal of Chemistry, 2019
In this study, the noncovalent interactions and four mechanisms of covalent functionalization of hydroxyurea have been examined using the density functional theory. Quantum molecular descriptors were also studied in noncovalent interactions.
Sadaf Avarand, Ali Morsali, Mohammad Moemen Heravi, Safar Ali Beyramabadi   +3 more
doaj  

Weak Interactions Between Hydracids / Binary Acids: Some Considerations from a DFT Analysis

Studia Universitatis Babes-Bolyai Chemia
Non-covalent interactions involving element-hydrogen contacts are a central part in supramolecular chemistry and play essential roles in biomolecular structure.
Luana RADU, Alexandru LUPAN, Maria LEHENE, Radu SILAGHI-DUMITRESCU   +3 more
doaj   +1 more source

Noncovalent Interactions

Chemistry International, 2020
Kamran T. Mahmudov, Armando J.L. Pombeiro   +1 more
openaire   +1 more source

Unconventional C—Hlg···H–C (Hlg = Cl, Br, and I) Interactions Involving Organic Halides: A Theoretical Study

Molecules
In this study, unconventional C—Hlg···H–C (Hlg = Cl, Br, and I) interactions involving sp, sp2, and sp3 organic halides were investigated at the RI-MP2/aug-cc-pVQZ level of theory.
Sergi Burguera, Antonio Bauzá
doaj   +1 more source

Focus on noncovalent interactions [PDF]

Journal of the American Society for Mass Spectrometry, 2003
openaire   +2 more sources

Noncovalent interaction with a spirobipyridine ligand enables efficient iridium-catalyzed C–H activation

Nature Communications
Exploitation of noncovalent interactions for recognition of an organic substrate has received much attention for the design of metal catalysts in organic synthesis. The CH–π interaction is especially of interest for molecular recognition because both the
Yushu Jin, Boobalan Ramadoss, Sobi Asako, Laurean Ilies   +3 more
doaj   +1 more source

PpF: a density functional fine-tuned for noncovalent interactions of protein and peptide residues. [PDF]

Chem Sci
Zhou Y, Li T, Li Y, Yue J, Tian Q, Liu Z, Truhlar DG, Wang Y.   +7 more
europepmc   +1 more source

Catalyst-Controlled Chemoselective β-Mannosylation of Phenols Via Attractive Noncovalent Interactions. [PDF]

J Am Chem Soc
Bikovtseva AA, Nielsen MM, Jacobsen EN.
europepmc   +1 more source

Accurate density functional theory for noncovalent interactions in charged systems. [PDF]

Sci Adv
Zhao H, Lőrincz BD, Henkes T, Berta D, Nagy PR, Tkatchenko A, Vuckovic S.   +6 more
europepmc   +1 more source