Results 91 to 100 of about 587,171 (161)

Crystal structure and Hirshfeld surface analyses, intermolecular interaction energies and energy frameworks of methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-(4-nitrophenyl)-4H-pyran-3-carboxylate

Acta Crystallographica Section E: Crystallographic Communications
The title compound, C17H15N3O7, contains pyran and phenyl rings, with the pyran ring exhibiting a flattened-boat conformation. In the crystal, intermolecular N—H...N hydrogen bonds link the molecules into centrosymmetric dimers, forming R22(12) ring ...
Farid N. Naghiyev, Tuncer Hökelek, Victor N. Khrustalev, Huseyn M. Mamedov, Alebel N. Belay, Jamshid Ashurov, Ibrahim G. Mamedov   +6 more
doaj   +1 more source

Using $G_0W_0$ Level Alignment to Identify Catechol's Structure on TiO$_2$(110)

, 2015
We perform state-of-the-art calculations for a prototypical dye sensitized solar cell: catechol on rutile TiO$_2$(110). Catechol is often used as an anchoring group for larger more complex organic and inorganic dyes on TiO$_2$ and forms a type II ...
Migani, Annapaola, Mowbray, Duncan J.
core   +1 more source

Hydrogen Atomic Positions of O-H···O Hydrogen Bonds in Solution and in the Solid State: The Synergy of Quantum Chemical Calculations with ¹H-NMR Chemical Shifts and X-ray Diffraction Methods. [PDF]

Molecules, 2017
Siskos MG, Choudhary MI, Gerothanassis IP.   +2 more
europepmc   +1 more source

Tuning Supramolecular Structure in Trimethylglycine Cocrystals: Competition Between Hydrogen and Halogen Bonding upon Cl/Br Substitution. [PDF]

Molecules
Churakov AV, Medvedev AG, Shishkina AV, Frolov NE, Vener MV.   +4 more
europepmc   +1 more source

Molecular Structure, Theoretical NBO Analysis, Vibrational Spectrum of CO₂-Responsive Hydroxyamidine-Based Ionic Liquid: A Combined Computational and Experimental Approach. [PDF]

Molecules
Abulyaissova L, Barashkov N, Irgibaeva I, Tashenov Y.   +3 more
europepmc   +1 more source

Breaking the Air-Water Paradigm: Ion Behavior at Hydrophobic Solid-Water Interfaces. [PDF]

J Am Chem Soc
Advincula XR, Fong KD, Wang Y, Schran C, Bonn M, Michaelides A, Litman Y.   +6 more
europepmc   +1 more source

Formation of Abiogenic Hydrocarbons in Supercritical Fluids under Earth's Upper Mantle Conditions. [PDF]

JACS Au
Stolte N, Li T, Pan D.
europepmc   +1 more source

Hydrogen Bonding Network in Interlayer Spaces of a Partially Deuterated Layered α-Sn (IV) Phosphate: A Solid-State MAS NMR Study. [PDF]

Magn Reson Chem
Bakhmutov VI, Zhou HC.
europepmc   +1 more source

Identification of polyphenols as novel neuropilin-1 cendR pocket inhibitors to block SARS-CoV-2 entry and enhance variant resistance. [PDF]

PLoS One
Ataya F, Alamro A, Alghamdi A, Fouad D.
europepmc   +1 more source

Lethal effects of ivermectin structures on malaria vectors and in silico analysis of interactions with their glutamate-gated chloride ion channels. [PDF]

Sci Rep
Nguyen MN, Jones AK, Hotwagner D, Khemrattrakool P, Hongsuwong T, Hanboonkunupakarn B, Jittamala P, Sriwichai P, Tarning J, Kobylinski KC.   +9 more
europepmc   +1 more source