Results 41 to 50 of about 4,722,216 (249)

Supplementary_information – Supplemental material for Electronic structure, reactivity, and Hirshfeld surface analysis of carvone

, 2019
Supplemental material, Supplementary_information for Electronic structure, reactivity, and Hirshfeld surface analysis of carvone by Rumyana Yankova, Milen Dimov, Krasimira Dobreva and Albena Stoyanova in Journal of Chemical ...
Rumyana Yankova (6992870), Krasimira Dobreva (6992876), Milen Dimov (6992873), Albena Stoyanova (6992879)   +3 more
core   +1 more source

Screening polymorphism in a Ni(ii) metal–organic framework: experimental observations, Hirshfeld surface analyses and DFT studies

, 2018
A new polymorphic form of diaquaiminodiacetatonickel(ii) is structurally characterized by a detailed analysis of Hirshfeld surface and further analysed by DFT and QTAIM calculations.
Antonio Frontera, Saikat Kumar Seth, Antonio Bauzá   +2 more
core   +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

Integrating Machine Learning With Constant‐Potential Simulation to Unravel Charge‐Transfer Mechanisms in Electrochemical Nitrogen Fixation

Advanced Science, EarlyView.
Integrating interpretable machine learning with the fixed‐potential method reveals a novel mechanism: the catalytic activity of the electrochemical nitrogen reduction reaction is governed by partial charge transfer, induced by variations in the intermediate potential of zero charge under constant potential.
Yufei Xue, Dushuo Feng, Yuefei Zhang, Yang Zhang, Yalong Jiao, Aijun Du, Guoping Gao   +6 more
wiley   +1 more source

Crystal structure, Hirshfeld surface analysis and computational studies of (E)-2,2-dimethyl-4-styryl-2,3-dihydro-1H-benzo[b][1,4]diazepine [PDF]

, 2023
The crystal structure, Hirshfeld surface analysis, and computational studies of (E)-2,2-dimethyl-4-styryl-2,3-dihydro-1H-benzo[b][1,4]diazepine have been presented. The compound crystallized in the monoclinic space group P21/c with 8 molecules in it unit
Madanhire, T., Odame, F., Hosten, E., Lobb, K.   +3 more
core   +2 more sources

Crystal structure and Hirshfeld surface analysis of (2E,2′E)-1,1′-[selenobis(4,1-phenylene)]bis[3-(4-chlorophenyl)prop-2-en-1-one]

Acta Crystallographica Section E: Crystallographic Communications, 2019
In the title compound, C30H20Cl2O2Se, the C—Se—C angle is 99.0 (2)°, with the dihedral angle between the planes of the attached benzene rings being 79.1 (3)°. The average endocyclic angles (Se—C—C) facing the Se atom are 122.1 (5) and 122.2 (5)°.
Hazem Bouraoui, Youcef Mechehoud, Souheyla Chetioui, Rachid Touzani, Meriem Medjani, Ahmed Benmilat, Ali Boudjada   +6 more
doaj   +1 more source

Ultra‐Radiostable Covalent Conformationally Interlocked Networks Enabling a Universal Radiometal‐Labeling Platform for Cancer Radioembolization

Advanced Science, EarlyView.
Conjugated poly(imide dioxime)‐based microspheres establish a radiometal coordination‐driven conformational interlocked network with ultra‐high radiostability. This platform enables low‐temperature, multi‐radionuclide labeling for SPECT/PET/MRI imaging and radionuclide therapy. Mechanistic insights from EXAFS and DFT reveal enhanced stability, while in
Xiao Xu, Zhenwen Zhao, Yangjie Wang, Zhigang Liu, Zhijie Liu, Xiaoling Li, Zhichen Mao, Lu Xu, Gan Lin, Gang Liu, Hongjuan Ma   +10 more
wiley   +1 more source

Crystal packing in the 2-R,4-oxo-[1,3-a/b]-naphthodioxanes – Hirshfeld surface analysis and melting point correlation [PDF]

, 2012
The crystal structures of an array of 2-R,4-oxo-[1,3-b]-naphthodioxanes (R = H, Me, Et, i-Pr, n-Bu, CCl3, i-propylideneglyceral) have been determined at 100 K, together with a more limited series of the isomeric 2-R,4-oxo-[1,3-a]-naphthodioxanes (R = Et,
Spackman, Mark A., White, Allan H., Dean, Pamela M., Skelton, Brian W., Allan H. White, Pamela M. Dean, Brian W. Skelton, Simon Grabowsky, Mark A. Spackman, Grabowsky, Simon, Alexandre N. Sobolev, Sobolev, Alexandre N.   +11 more
core   +1 more source

(E)-{[(Butylsulfanyl)methanethioyl]amino}(4-methoxybenzylidene)amine: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title hydrazine carbodithioate, C13H18N2OS2, is constructed about a central and almost planar C2N2S2 chromophore (r.m.s. deviation = 0.0263 Å); the terminal methoxybenzene group is close to coplanar with this plane [dihedral angle = 3.92 (11)°].
Aqilah Fasihah Rusli, Huey Chong Kwong, Karen A. Crouse, Mukesh M. Jotani, Edward R. T. Tiekink   +4 more
doaj   +1 more source

Anchor Engineering of Hole‐Selective Enamine‐Based Self‐Assembling Monolayers for Perovskite Solar Cells

Advanced Science, EarlyView.
This work presents novel enamine‐based self‐assembling monolayers with engineered anchoring groups as hole‐selective contacts for inverted perovskite solar cells. The conjugated molecular design suppresses interfacial defects, optimizes charge extraction, and prevents aggregation.
Deimante Krisiune, Yuxuan Yang, Yongde Xu, Hao Tian, Chuanxiao Xiao, Jianxing Xia, Mahan Saberi Zafarghandi, Ali Keshavarz Mohammadian, Negar Ashari Astani, Kasparas Rakstys, Yi Zhang, Vytautas Getautis   +11 more
wiley   +1 more source