Results 111 to 120 of about 1,195,244 (259)

Super-Nernstian Shifts of Interfacial Proton-Coupled Electron Transfers : Origin and Effect of Noncovalent Interactions [PDF]

, 2015
The support of the University of Aberdeen is gratefully acknowledged. C.W. acknowledges a summer studentship from the Carnegie Trust for the Universities of Scotland. E.P.M.L.
Andreu, Rafael, Cabello, Gema, Calvente, Juan Jose, Cuesta, Angel, Leiva, Ezequiel P. M., Velez, Patricio, Wildi, Christopher, Zoloff Michoff, Martin E   +7 more
core   +2 more sources

A Competition between Hydrogen, Stacking, and Halogen Bonding in N-(4-((3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)selanyl)phenyl)acetamide: Structure, Hirshfeld Surface Analysis, 3D Energy Framework Approach, and DFT Calculation [PDF]

, 2022
Mohamed Gouda, Hela Ferjani, Hany M. Abd El‐Lateef, Mai M. Khalaf, Saad Shaaban, Tarek A. Yousef   +5 more
openalex   +1 more source

Photoluminescence, Impedance, Thermal Characteristics and Hirshfeld Surface Analysis of Potassium Bisulphate Single Crystals for Third Order NLO Applications

, 2021
K. Thilaga, P. Selvarajan, S.M. Abdul Kader   +2 more
openalex   +2 more sources

Adsorption of H2O, NH3, CO, NO2, and NO on graphene: A first-principles study

, 2007
Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations.
B. Partoens, B. S. González, F. M. Peeters, H. J. Monkhorst, O. Leenaerts   +4 more
core   +1 more source

Crystal structure and Hirshfeld surface analysis of (Z)-4-(4-hydroxybenzylidene)-3-methylisoxazol-5(4H)-one

Acta Crystallographica Section E: Crystallographic Communications, 2018
The title compound, C11H9NO3, contains an isoxazole and a hydroxybenzylidene ring, which are inclined to each another by 3.18 (8)°. There is an intramolecular C—H...O contact forming an S(7) ring.
Wissem Zemamouche, Rima Laroun, Noudjoud Hamdouni, Ouarda Brihi, Ali Boudjada, Abdelmadjid Debache   +5 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of 1-(4-bromophenyl)-2-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethan-1-one

Acta Crystallographica Section E: Crystallographic Communications, 2017
In the title compound, C15H10BrN3O2S, the dihedral angles between the 1,3,4-oxadiazole ring and the 3-pyridinyl and bromobenzene rings are 12.17 (15) and 18.74 (15)°, respectively. In the crystal, the molecules are linked into [100] chains by way of C—H..
Huma Bano, Shafqat Hussain, Khalid M. Khan, Shahnaz Perveen, Sammer Yousuf   +4 more
doaj   +1 more source

Crystal structure, DFT and Hirshfeld surface analysis of N-acetyl-t-3-methyl-r-2,c-6-diphenylpiperidine [PDF]

, 2022
P. Periyannan, M. Beemarao, K Karthik, S. Ponnuswamy, K. Ravichandran, P. Periyannan, M. Beemarao, K Karthik, S. Ponnuswamy, K. Ravichandran   +9 more
openalex   +1 more source

Structural Studies of Sodium Counterion on Naproxen: From Solid State to Stability

Advanced Physics Research, EarlyView.
Naproxen is a widely used nonsteroidal anti‐inflammatory drug with limited aqueous solubility. This study investigates how the sodium counterion influences naproxen's structural, supramolecular, and electronic properties. Hirshfeld surface analysis, QTAIM, and DFT calculations reveal that sodium enhances reactivity, polarity, and solubility ...
Antônio S. N. Aguiar, Pietra Z. Felimberti, Vitor S. Duarte, Leonardo L. Borges, Ademir J. Camargo, Pal Perjesi, Hamilton B. Napolitano   +6 more
wiley   +1 more source

N‐Doped Nonalternant Molecular Bowl/Saddle Hybrids

Angewandte Chemie, Volume 137, Issue 48, November 24, 2025.
N‐Doped molecular bowl/saddle hybrids were developed via core‐expansion synthetic strategy. Owing to the structural features containing both positive and negative curvatures, these molecules exhibit unique molecular dynamics, photophysical properties and multiple guest bindings. Abstract Herein, we report the straightforward synthesis and properties of
Shuhai Qiu, Kai Chen, Ziqi Deng, Xuan Jin, Zuoyu Li, Guogang Liu, Li Zhang, Wei Jiang, Teng‐Teng Chen, Junzhi Liu, Zhaohui Wang   +10 more
wiley   +2 more sources

Theoretical studies on Copper(II) complexes based on different carboxylate ligands: Hirshfeld surface analysis and molecular docking studies [PDF]

, 2023
Muhammad Nadeem Akhtar, Muhammad Safdar Bilal, Md. Arfan Ali, Shazia Waseem, Muhammad Nadeem Shahzad, Aziz B. Ibragimov, Aziz ur Rehman, Muhammad Shahwaz Ahmad, M. Shahid   +8 more
openalex   +1 more source