Results 121 to 130 of about 9,534 (222)

Selective Sequestration of Toxic NOx Gases by P‐Doped Graphene: A Density Functional Theory Study

Advanced Physics Research, Volume 5, Issue 6, June 2026.
P‐doped graphene (P‐grap) is explored as an NOx sensor through DFT simulations. The analysis of its geometry, binding energies, electronic properties, and atom‐in‐molecule characteristics demonstrates that P‐grap is a selective sensor for NOx among a mixture of various gases.
Anwar Ali, Adnan Ali Khan, Iqtidar Ahmad, Yu‐Jia Zeng   +3 more
wiley   +1 more source

Solvent and hydrogen confinement in molecular capsules-Hirshfeld surface and molecular simulation analysis

, 2011
Hirshfeld surface analysis of the `ordered' inner phase of the molecular capsule complex, [(chloroform)(6)@C-n-butylpyrogallol[4]arene)(6)], provides insight into the intermolecular contacts and orientation of the solvent molecules. Molecular simulations
Jerry L. Atwood, Iyer, K. Swaminathan, Atwood, Jerry L., Dalgarno, Scott J.; id_orcid, Colin L. Raston, Martin, Adam D., Bond, Charles S., Charles S. Bond, K. Swaminathan Iyer, Sobolev, Alexandre N., Boulos, Ramiz A., Adam D. Martin, Ramiz A. Boulos, Scott J. Dalgarno, Raston, Colin L., Alexandre N. Sobolev   +15 more
core   +1 more source

Synthesis, X‐Ray Analysis, Anticancer Activity, Computational, and in Silico Studies of New Thiophene Pyrazole Conjugates

ChemistryOpen, Volume 15, Issue 6, June 2026.
Two new thiophene–pyrazole derivatives, 8a and 8b, were synthesized from thiophene 3 precursor and fully characterized. The structure of 8a was confirmed by single‐crystal X‐ray diffraction, which revealed a nonplanar conformation stabilized by NH···O hydrogen bonding and weak intermolecular contacts.
Abdullatif Bin Muhsinah, Nabila A. Kheder, Ismail A. Elhaty, Yahia N. Mabkhot   +3 more
wiley   +1 more source

Synthesis, crystal structure and Hirshfeld surface analysis of sulfamethoxazolium methylsulfate monohydrate

Acta Crystallographica Section E Crystallographic Communications
The molecular salt sulfamethoxazolium {or 4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilinium methyl sulfate monohydrate}, C10H12N3O3S+·CH3O4S−·H2O, was prepared by the reaction of sulfamethoxazole and H2SO4 in methanol and crystallized from methanol–ether–water. Protonation takes place at the nitrogen atom of the primary amino group. In the crystal, N—H..
Aldana B. Moroni, Tiago Bottoso, Diego F. Lionello, Daniel R. Vega, Teodoro S. Kaufman, Natalia L. Calvo   +5 more
openaire   +4 more sources

Utilizing a Bulky Ligand to Regulate Orbach, Raman, and QTM Relaxation Processes in a Series of Oh‐Type Dy(III)‐Based Single‐Molecule Magnets

SmartMat, Volume 7, Issue 3, June 2026.
Synthesizes three similar octahedral (Oh) Dy(III)‐based single‐molecule magnets via a bulky alcohol ligand, which enhances the effective energy barrier up to 1649 K. This study provides structural design strategies for regulating Orbach, Raman and QTM processes and demonstrates the significant potential of large steric hindrance ligands in creating a ...
Ya‐Wei Geng, Jin‐Hui Hu, Xiao‐Qin Wang, Yulu Liang, Tian Han, Peng Cheng   +5 more
wiley   +1 more source

Crystal structure and Hirshfeld-surface analysis of an etoxazole metabolite designated R13

Acta Crystallographica Section E Crystallographic Communications
The etoxazole metabolite R13, systematic name 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)oxazole (C21H21F2NO2), results from the oxidation of etoxazole, a chitin synthesis inhibitor belonging to the oxazoline class, widely used as an insecticide/acaricide since 1998.
Thaluru M. Mohan Kumar, Besagarahally L. Bhaskar, Prabhakar Priyanka, Thayamma R. Divakara, Hemmige S. Yathirajan, Sean Parkin   +5 more
openaire   +3 more sources

Revealing Distinct σ–σ Stacked Supramolecular Configurations Through Electrode Interface Engineering

Small Structures, Volume 7, Issue 6, June 2026.
This chapter investigates the electronic properties of σ–σ stacked supramolecular junctions using Au–Ge alloy electrodes in scanning tunneling microscope break‐junction (STM‐BJ) measurements. It demonstrates how the hybrid metal–semiconductor interface (Au–Ge) alters conductance compared to pure Au, revealing distinct orbital alignment and stabilized ...
Mohammed A. Y. Al‐Shebami, Shenglun Xiong, Yang Yi, Fuching Chang, Xiaohui Li, Jie Bai, Wenjing Hong   +6 more
wiley   +1 more source

Structure and intermolecular interactions of the rare amide–pyridine synthon: a cocrystal of nicotinamide and 2‐chloro‐3‐hydroxypyridine

Acta Crystallographica Section C, Volume 82, Issue 6, Page 267-276, June 2026.
Considering its low occurrence in the Cambridge Structural Database, is the amide–pyridyl synthon easy to form, and what structural factors affects its interaction energy and its subsequent formation?Nicotinamide (Nico) and derivatives of pyridine are important materials in both the pharmaceutical and agrochemical industries.
Oluwatoyin Akerele, Andreas Lemmerer
wiley   +1 more source

Spin Crossover around Room Temperature: Effects of Remote Ligand Symmetry Breaking within Jäger‐Type Iron(II) Complexes

Zeitschrift für anorganische und allgemeine Chemie, Volume 652, Issue 8, 25 May 2026.
Remote symmetry breaking in Jäger‐type iron(II) complexes shifts stepwise spin crossover (SCO) profiles to continuous profiles with transition temperatures around room temperature. In a bottom‐up approach, we studied the feedback of slight molecular modifications on the spin crossover (SCO) properties of otherwise structurally conserved iron(II ...
Florian Daumann, Lucie Gottwalt, Phil Köhler, Gerald Hörner, Birgit Weber   +4 more
wiley   +1 more source

Structure determination from X-ray powder diffraction, DFT calculation, and Hirshfeld surface analysis of two fused bicyclic and tricyclic compounds

, 2017
Crystal structures of two fused cyclic systems have been determined from X-ray powder diffraction data and their molecular geometries and intermolecular interactions have been analyzed by solid state DFT calculation and Hirshfeld surface evaluation ...
Paramita Chatterjee, Tanusri Dey, Uday Das, Alok K. Mukherjee   +3 more
core   +1 more source