Results 91 to 100 of about 305,413 (295)

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

Electron correlation and spin-orbit coupling effects in US3 and USe3

, 2012
A systematic density functional theory (DFT)+U study is conducted to investigate the electron correlation and spin-orbit coupling (SOC) effects in US3 and USe3. Our calculations reveal that inclusion of the U term is essential to get energy band gaps for
Yang, Wei, Yang, Yu, Zhang, Ping
core   +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

Phase behavior of a confined nano-droplet in the grand-canonical ensemble: the reverse liquid-vapor transition

, 2009
The equilibrium density distribution and thermodynamic properties of a Lennard-Jones fluid confined to nano-sized spherical cavities at constant chemical potential was determined using Monte Carlo simulations.
Alejandre J, Frenkel D, Hansen J-P McDonald I R, Henderson D, Hill T L, James F Lutsko, Julien Laidet, Lutsko J F, Patrick Grosfils, Roth R   +9 more
core   +1 more source

On‐Surface Indigo‐Based Bimolecular Coordination Networks with Programmable Regular or Vitreous Structure

Advanced Functional Materials, EarlyView.
A previously unreported coordination motif stabilising single Fe atoms by indigo chelation and pyridyl coordination on Au(111) has been revealed. By using planar tritopic pyridyl linkers (TPyB), extended 2D porous networks of indigo3(TPyB)2Fe6 form. These networks can be crystalline or vitreous and offer an environment where individual coordination ...
Hongxiang Xu, Ritam Chakraborty, Biao Yang, Dennis Meier, Joachim Reichert, Svetlana Klyatskaya, Mario Ruben, Shobhana Narasimhan, Johannes V. Barth, Anthoula C. Papageorgiou   +9 more
wiley   +1 more source

Photoswitching Conduction in Framework Materials

Advanced Functional Materials, EarlyView.
This mini‐review summarizes recent advances in state‐of‐the‐art proton and electron conduction in framework materials that can be remotely and reversibly switched on and off by light. It discusses the various photoswitching conduction mechanisms and the strategies employed to enhance photoswitched conductivity.
Helmy Pacheco Hernandez, Stefan Hecht, Wolfgang Wenzel, Lars Heinke, Mariana Kozlowska   +4 more
wiley   +1 more source

Theoratical calculations of LASO molecule by using DFT/B3LYP and DFT/HSEH1PBE levels

Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2018
L-Argininyarı oksalat (LASO) [C6H15N4O2+.C2HO4-] molekülü sentezlendi ve IR ve 1H NMR ve 13C NMRspektroskopisi P. Vasudevan ve diğerleri tarafından çalışıldı [1].
Hacer Pir
doaj   +1 more source

DFT calculations for cadmium telluride (CdTe)

, 2019
Cadmium Telluride (CdTe) thin film photovoltaics (PV) has demonstrated low Levelized Cost of Energy (LCOE). CdTe technology also counted for half the thin film market in 2013 [3]. CdTe PV has the smallest carbon footprint a nd the energy payback time (less than one year) is the shortest of any current photovoltaic technology.
Pochareddy, Sai Avinash, author, Walajabad, Sampath, advisor, Weinberger, Chris, advisor, Sites, James, committee member   +3 more
openaire   +1 more source

Magnetic Control of Chiral Hybridized Phonon Magnetic Moments in Ferrimagnets Fe2‐xZnxMo3O8

Advanced Functional Materials, EarlyView.
Helicity‐resolved magneto‐Raman spectroscopy reveals magnetic control of chiral phonon magnetic moments in polar ferrimagnet (ZnxFe2−xMo3O₈). Large spontaneous zero‐field phonon splittings, selective phonon–magnon coupling, and asymmetric Zeeman responses demonstrate that phonon chirality is governed by magnon‐phonon coupling and magnetization.
Youngsu Choi, Dirk Wulferding, Amit Pawbake, Clément Faugeras, Sivasakthi Kuppusamy, Raman Sankar, Gichan Son, Jeongwoo Kim, Kwang‐Yong Choi   +8 more
wiley   +1 more source

MOFs and COFs in Electronics: Bridging the Gap between Intrinsic Properties and Measured Performance

Advanced Functional Materials, EarlyView.
Metal‐organic frameworks (MOFs) and covalent organic frameworks (COFs) hold promise for advanced electronics. However, discrepancies in reported electrical conductivities highlight the importance of measurement methodologies. This review explores intrinsic charge transport mechanisms and extrinsic factors influencing performance, and critically ...
Jonas F. Pöhls, R. Thomas Weitz
wiley   +1 more source