Results 81 to 90 of about 1,164,097 (304)

Engineering Oxygen Vacancy in Support to Promote Activity of In2O3 Catalyst for CO2 Electroreduction to Formate

Advanced Functional Materials, EarlyView.
A novel approach by depositing In2O3 onto an oxygen vacancy (OV)‐enriched support, ceria‐zirconia solid solutions (CZ), to activate synergistic effects is proposed. The OV contributes greatly to the dissociation of H2O and further promotes the hydrogenation of adsorbed CO2 species.
Ruirui Qi, Manfen Liang, Zhichao Miao, Haimei Xu, Yunzhao Fan, Jinglin Mu, Weisong Feng, Lechen Diao, Jin Zhou, Xiaoning Li, Tianyi Ma   +10 more
wiley   +1 more source

12-(3,4,5-Trimethoxyphenyl)-2,3,4,12-tetrahydro-1H-5-oxatetraphen-1-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2016
In the title compound, C26H24O5, the pyran ring has a flattened-boat conformation, with the 1,4-related ether O and methine C atoms lying 0.1205 (18) and 0.271 (2) Å, respectively, above the least-squares plane involving the doubly bonded C atoms (r.m.s ...
Mukesh M. Jotani, P. Iniyavan, V. Vijayakumar, S. Sarveswari, Yee Seng Tan, Edward R. T. Tiekink   +5 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of (E)-3-(3-iodophenyl)-1-(4-iodophenyl)prop-2-en-1-one

Acta Crystallographica Section E: Crystallographic Communications, 2020
The title compound, C15H10I2O, is a halogenated chalcone formed from two iodine substituted rings, one para-substituted and the other meta-substituted, linked through a prop-2-en-1-one spacer.
Kieran J. Spruce, Charlie L. Hall, Jason Potticary, Natalie E. Pridmore, Matthew E. Cremeens, Gemma D. D'ambruoso, Masaomi Matsumoto, Gabrielle I. Warren, Stephen D. Warren, Simon R. Hall   +9 more
doaj   +1 more source

Crystal structure and Hirshfeld surface analysis of (3aR,4S,7S,7aS)-4,5,6,7,8,8-hexachloro-2-{6-[(3aR,4R,7R,7aS)-4,5,6,7,8,8-hexachloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]hexyl}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione

Acta Crystallographica Section E: Crystallographic Communications, 2021
The molecule of the title compound, C24H16Cl12N2O4, is generated by a crystallographic inversion centre at the midpoint of the central C—C bond. A kink in the molecule is defined by a torsion angle of −169.86 (15)° about this central bond of the alkyl ...
Aygun I. Alikhanova, Zeliha Atioğlu, Mehmet Akkurt, Sixberth Mlowe   +3 more
doaj   +1 more source

The Conformational Space of a Flexible Amino Acid at Metallic Surfaces

, 2020
In interfaces between inorganic and biological materials relevant for technological applications, the general challenge of structure determination is exacerbated by the high flexibility of bioorganic components, chemical bonding, and charge rearrangement
Baldauf, Carsten, Maksimov, Dmitrii, Rossi, Mariana   +2 more
core   +1 more source

Computational Simulations of Metal–Organic Frameworks to Enhance Adsorption Applications

Advanced Materials, EarlyView.
This review highlights the significance of molecular simulations in expanding the understanding of metal–organic frameworks (MOFs) and improving their gas adsorption applications. The historical development and implementation of molecular simulations in the MOF field are given, high‐throughput computational screening studies used to unlock the ...
Hilal Daglar, Hasan Can Gulbalkan, Gokhan Onder Aksu, Seda Keskin   +3 more
wiley   +1 more source

Computational Modeling of Reticular Materials: The Past, the Present, and the Future

Advanced Materials, EarlyView.
Reticular materials are advanced materials with applications in emerging technologies. A thorough understanding of material properties at operating conditions is critical to accelerate the deployment at an industrial scale. Herein, the status of computational modeling of reticular materials is reviewed, supplemented with topical examples highlighting ...
Wim Temmerman, Ruben Goeminne, Kuber Singh Rawat, Veronique Van Speybroeck   +3 more
wiley   +1 more source

Accurate interaction energies at DFT level by means of an efficient dispersion correction

, 2009
This paper presents an approach for obtaining accurate interaction energies at the DFT level for systems where dispersion interactions are important. This approach combines Becke and Johnson's [J. Chem. Phys. 127, 154108 (2007)] method for the evaluation
Alisa Krishtal, András Olasz, Christian Van Alsenoy, Kenno Vanommeslaeghe, Koch W., Paul Geerlings, Tamás Veszprémi, Xu X.   +7 more
core   +1 more source

Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and Computational Study of a Novel Organic Salt Obtained from Benzylamine and an Acidic Component

ACS Omega, 2021
A novel Schiff base compound named as phenylmethanaminium (E)-4-((benzylimino)methyl)benzoate C7H10N+. C15H12NO2– (A) is synthesized by the chemical reaction of benzylamine and 4-carboxybenzaldehyde in ethanol, and the structure of the titled compound is
Muhammad Ashfaq, K. Munawar, M. Tahir, N. Dege, Mavişe Yaman, S. Muhammad, S. S. Alarfaji, H. Kargar, Muhammad Umar Arshad   +8 more
semanticscholar   +1 more source

m-Xylylenediaminium sulfate: crystal structure and Hirshfeld surface analysis [PDF]

Acta Crystallographica Section E Crystallographic Communications, 2016
The crystal structure of the title salt {systematic name: [1,3-phenylenebis(methylene)]bis(azanium) sulfate}, C8H14N22+·SO42−, consists of infinite (100) sheets of alternating organic and inorganic entities Them-xylylenediaminium cations are linked to the sulfate anions by N—H...O and asymmetric bifurcated N—H...(O,O) hydrogen bonds, generating a three-
Afef Guesmi, Sofian Gatfaoui, Thierry Roisnel, Houda Marouani   +3 more
openaire   +4 more sources