Results 81 to 90 of about 453,956 (245)

1-Methyl-4-phenyl-1H-pyrazolo[3,4-d]pyrimidine

IUCrData, 2017
In the crystal, molecules of the title compound, C12H10N4, stack in a head-to-tail manner along the b direction through π–π stacking interactions between both portions of the pyrazolopyrimidine ring system.
Mohamed El Hafi, Mohammed Boulhaoua, Abdelhanine Essaghouani, Youssef Ramli, El Mokhtar Essassi, Joel T. Mague   +5 more
doaj   +1 more source

A Bayes interpretation of stacking for M-complete and M-open settings [PDF]

, 2016
In M-open problems where no true model can be conceptualized, it is common to back off from modeling and merely seek good prediction. Even in M-complete problems, taking a predictive approach can be very useful.
Clarke, Bertrand, Le, Tri
core   +2 more sources

Stacking Entropy of Hard Sphere Crystals

, 1998
Classical hard spheres crystallize at equilibrium at high enough density. Crystals made up of stackings of 2-dimensional hexagonal close-packed layers (e.g.
A. D. Bruce, B. A. Berg, B. A. Berg, B. J. Alder, B. J. Alder, B. J. Alder, D. A. Young, D. Frenkel, D. Frenkel, David A. Huse, J. S. Dugdale, L. V. Woodcock, L. V. Woodcock, P. G. Bolhuis, P. N. Pusey, P. N. Pusey, R. J. Speedy, S.-E. Phan, Siun-Chuon Mau   +18 more
core   +1 more source

Selective Benzene Capture by Metal‐Organic Frameworks

Advanced Functional Materials, EarlyView.
Metal‐organic frameworks (MOFs) hold significant potential for capturing benzene from air emissions and hydrocarbon mixtures in liquid phases. This capability stems from their precisely engineered structures, versatile chemistries, and diverse binding interactions.
Zongsu Han, Ankit Mondal, Jiatong Huo, Yihao Yang, Hong‐Cai Zhou   +4 more
wiley   +1 more source

Laser‐Induced Graphene from Waste Almond Shells

Advanced Functional Materials, EarlyView.
Almond shells, an abundant agricultural by‐product, are repurposed to create a fully bioderived almond shell/chitosan composite (ASC) degradable in soil. ASC is converted into laser‐induced graphene (LIG) by laser scribing and proposed as a substrate for transient electronics.
Yulia Steksova, Anna Chiara Bressi, Marina Galliani, Attilio Marino, Gianni Ciofani, Eduardo Machado‐Charry, Hilda Gomez Bernal, Alessandra Francini, Luca Sebastiani, Francesco Greco   +9 more
wiley   +1 more source

Flexibility and Dynamicity Enhances and Controls Supramolecular Self‐Assembly of Zinc(II) Metallogels

Advanced Functional Materials, EarlyView.
Zinc(II) coordination complexes with tunable aryloxy‐imine ligands exhibit controllable supramolecular self‐assembly into hierarchical fibrous structures. Coordination‐driven stacking, not π–π interactions, enables gelation, dynamic assembly/disassembly, and enhanced nanomechanical properties.
Merlin R. Stühler, Hesam Makki, Dorothee Silbernagl, Mathias Dimde, Kai Ludwig, Bengt E. Tegner, Christopher Greve, Konstantin Rausch, Eva M. Herzig, Anna Köhler, Alex J. Plajer   +10 more
wiley   +1 more source

1-[({5-[(4-Methylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-1H-benzo[d][1,2,3]triazole

IUCrData, 2016
The title molecule, C23H20N6OS, adopts a cup-shaped conformation with the planes of the two benzene rings and the benzotriazole unit close to being parallel. The crystal packing features C—H...π(ring) and offset π–π stacking interactions.
Shaaban K. Mohamed, Elham A. Al-Taifi, Mehmet Akkurt, Joel T. Mague, Etify M. Bakhite   +4 more
doaj   +1 more source

Electroactive Metal–Organic Frameworks for Electrocatalysis

Advanced Functional Materials, EarlyView.
Electrocatalysis is crucial in sustainable energy conversion as it enables efficient chemical transformations. The review discusses how metal–organic frameworks can revolutionize this field by offering tailorable structures and active site tunability, enabling efficient and selective electrocatalytic processes.
Irena Senkovska, Yutong Luo, Ruyan Zhao, Jianjun Zhang, Mingchao Wang, Xinliang Feng, Eike Brunner, Stefan Kaskel   +7 more
wiley   +1 more source

A Comparative Theoretical Study of Picric Acid and Its Cocrystals

Crystals, 2015
A novel cocrystal of picric acid/acetophenone was prepared by solvent evaporation method and the crystal structure was characterized by single crystal X-ray diffraction. Analysis of the crystal structure shows that the hydrogen bonding, van der Waals and
Peng-Yuan Chen, Lin Zhang, Shun-Guan Zhu, Guang-Bin Cheng   +3 more
doaj   +1 more source

Band Alignment in In‐Oxo Metal Porphyrin SURMOF Heterojunctions

Advanced Functional Materials, EarlyView.
Porphyrin core metalation in indium‑oxo SURMOFs enables systematic tuning of band edge positions without altering the crystal structure. First‑principles calculations reveal type‑I and type‑II heterostructures as well as multi‑junction energy cascades, establishing a modular strategy for exciton funneling and charge separation in optoelectronic ...
Puja Singhvi, Nina Vankova, Thomas Heine
wiley   +1 more source