Results 71 to 80 of about 50,397 (308)

Modulating Two‐Photon Absorption in a Pyrene‐Based MOF Series: An In‐Depth Investigation of Structure–Property Relationships

Advanced Functional Materials, EarlyView.
This study investigates H4TBAPy‐based metal–organic frameworks (MOFs) ‐ NU‐1000, NU‐901, SrTBAPy, and BaTBAPy ‐ for multiphoton absorption (MPA) performance. It observes topology‐dependent variations in the 2PA cross‐section, with BaTBAPy exhibiting the highest activity.
Simon N. Deger, Helmy Pacheco Hernandez, Yang Cui, Hongxing Hao, Vanessa Ramm, David C. Mayer, Khai‐Nghi Truong, Roland A. Fischer, Jürgen Hauer, Mariana Kozlowska, Alexander Pöthig   +10 more
wiley   +1 more source

Computational study of Chemical properties in fullerene Derivatives of Enalapril drug

International Journal of New Chemistry, 2015
In this research at the first Enalapril drug and its fullerene derivative were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G* quantum chemistry level.
Roya Ahmadi,, Alireza rezaie asl
doaj   +1 more source

Photocatalytic Versus Stoichiometric Hydrogen Generation Using Mesoporous Silicon Catalysts: The Complex Role of Sacrificial Reagents

Advanced Functional Materials, EarlyView.
This study highlights the importance of accounting for stoichiometric hydrogen produced when utilizing Si photocatalysts. The stoichiometric contribution is sacrificial reagent dependent and decreases with increasing sterics around the catalyst surface.
Sarrah H. Putwa, Sarah A. Martell, Berthold Reis, Simona Schwarz, Mita Dasog   +4 more
wiley   +1 more source

V2O5 Nanospheres with Mixed Vanadium Valences as High Electrochemically Active Aqueous Zinc-Ion Battery Cathode

Nano-Micro Letters, 2019
A V4+-V2O5 cathode with mixed vanadium valences was prepared via a novel synthetic method using VOOH as the precursor, and its zinc-ion storage performance was evaluated. The products are hollow spheres consisting of nanoflakes.
Fei Liu, Zixian Chen, Guozhao Fang, Ziqing Wang, Yangsheng Cai, Boya Tang, Jiang Zhou, Shuquan Liang   +7 more
doaj   +1 more source

Defect Analysis of the β– to γ–Ga2O3 Phase Transition

Advanced Functional Materials, EarlyView.
The role of defects at all the relevant stages of the β$\beta$‐ to γ$\gamma$‐Ga2O3 polymorph transition is investigated using a multi method approach. The positron annihilation spectroscopy based results show that the defect density decreases after the transition, and that changes in defect configuration within the γ phase occur with increasing ...
Umutcan Bektas, Maciej O. Liedke, Huan Liu, Fabian Ganss, Maik Butterling, Nico Klingner, René Hübner, Ilja Makkonen, Andreas Wagner, Gregor Hlawacek   +9 more
wiley   +1 more source

EXPLAINING THE GEOMETRY OF SIMPLE MOLECULES USING MOLECULAR ORBITAL ENERGY-LEVEL DIAGRAMS BUILT BY USING SYMMETRY PRINCIPLES

Química Nova
The built of qualitative energy-level molecular diagrams for different geometries of simple molecules allow to explain the preferred geometry. The diagrams are built using simple symmetry principles and explain, on basis of the number of nonbonding ...
Sérgio P. Machado, Roberto B. Faria
doaj   +1 more source

Transformation of CuO Nanoparticles in the Aquatic Environment: Influence of pH, Electrolytes and Natural Organic Matter

Nanomaterials, 2017
Many studies have shown the effect of solution chemistry on the environmental behavior of metal-based nanoparticles (NPs), except CuO NPs. Here, we investigated the agglomeration, sedimentation, dissolution, and speciation of CuO NPs by varying pH, ionic
Cheng Peng, Chensi Shen, Siyuan Zheng, Weiling Yang, Hang Hu, Jianshe Liu, Jiyan Shi   +6 more
doaj   +1 more source

Emergence of Light‐Transforming Layered Hybrid Halide Perovskites

Advanced Functional Materials, EarlyView.
The emerging class of light‐transforming layered halide perovskite materials is reviewed, outlining challenges for their development and perspectives toward application in the future. Abstract Layered hybrid halide perovskites (LHPs) have attracted considerable attention in optoelectronics.
Ghewa AlSabeh, Jovana V. Milić
wiley   +1 more source

Efficient model chemistries for peptides. I. General framework and a study of the heterolevel approximation in RHF and MP2 with Pople split‐valence basis sets [PDF]

, 2008
Pablo Echenique, José Luis Alonso
openalex   +1 more source

CO2 Reduction on Copper‐Nitrogen‐Doped Carbon Catalysts Tuned by Pulsed Potential Electrolysis: Effect of Pulse Potential

Advanced Functional Materials, EarlyView.
This study demonstrates that pulsed potential electrolysis significantly improves CO2 reduction performance on copper‐nitrogen doped carbon electrodes. The formation of cationic copper sites and metallic clusters as a function of applied intermittent potential leads to notable selectivity changes compared to potentiostatic reduction.
Dorottya Hursán, Janis Timoshenko, Andrea Martini, Hyo Sang Jeon, Eduardo Ortega, Martina Rüscher, Arno Bergmann, Aram Yoon, Uta Hejral, Antonia Herzog, Clara Rettenmaier, Felix T. Haase, Philipp Grosse, Beatriz Roldan Cuenya   +13 more
wiley   +1 more source