Results 61 to 70 of about 49,207 (274)

Magnetic, electronic and vibrational properties of metal and fluorinated metal phthalocyanines [PDF]

, 2013
The magnetic and electronic properties of metal phthalocyanines (MPc) and fluorinated metal phthalocyanines (F$_{16}$MPc) are studied by means of spin density functional theory (SDFT).
Arillo-Flores, O. I., Eckern, U., Fadlallah, M. M., Romero, A. H., Schuster, C.   +4 more
core   +2 more sources

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

Difficulties in applying pure Kohn-Sham density functional theory electronic structure methods to protein molecules

, 2011
Self-consistency based Kohn-Sham density functional theory (KS-DFT) electronic structure calculations with Gaussian basis sets are reported for a set of 17 protein-like molecules with geometries obtained from the protein data bank.
Rudberg, Elias
core   +1 more source

Intrabandgap States Engineering in Functionalized Nanodiamond to Generate Solvated Electrons for Photocatalysis Under Solar Illumination

Advanced Functional Materials, EarlyView.
The negative electron affinity of diamond allows to emit highly reductive electrons. By introducing intra‐bandgap states and an optimized electron transfer mechanism by surface functionalization with Ru(bpy)3, the formation of solvated electrons is achieved upon solar irradiation.
Benjamin Kiendl, Arsène Chemin, Adam H. Day, Rocio B. Rodriguez, Sneha Choudhury, Franziska Buchner, Kaan Atak, Christoph Merschjann, Emina Hadzifejzovic, Tim D. W. Claridge, Karin Larsson, Amélie Venerosy, Mailis M. Lounasvuori, Natalia Zabarska, Boyan Iliev, Thomas J. S. Schubert, Hugues A. Girard, Jean‐Charles Arnault, John S. Foord, Tristan Petit, Anke Krueger   +20 more
wiley   +1 more source

Geometries, Electronic Structures, Bonding Properties, and Stability Strategy of Endohedral Metallofullerenes TM@C₂₈ (TM = Sc⁻, Y⁻, La⁻, Ti, Zr, Hf, V⁺, Nb⁺, Ta⁺)

Inorganics
We performed quantum chemical calculations on the geometries, electronic structures, bonding properties, and stability strategy of endohedral metallofullerenes TM@C28 (TM = Sc−, Y−, La−, Ti, Zr, Hf, V+, Nb+, Ta+). Our calculations revealed that there are
Dong Liu, Yuan Shui, Tao Yang
doaj   +1 more source

Zwitterionic Self‐Assembled Monolayer for Simultaneous Noise Suppression and Hole Extraction in High‐Performance Near‐Infrared Organic Photodetectors

Advanced Functional Materials, EarlyView.
This study presents a new hole transporting material (HTM) mechanism for self‐assembled monolayers in near‐infrared organic photodetectors. The formation of zwitterions induces a strong electric field that significantly increases the work function of HTM‐coated indium tin oxide substrates. The devices exhibit low dark current and noise, along with high
Jiyoung Shin, Gyeong Min Lee, Juyeon Shin, Jaewoong Kim, Tae Hyuk Kim, Do Yeon Kim, Myeong In Kim, Kyeounghak Kim, Jae Won Shim, In Hwan Jung   +9 more
wiley   +1 more source

(E)-1-(Benzo[d][1,3]dioxol-5-yl)-3-([2,2′-bithiophen]-5-yl)prop-2-en-1-one: crystal structure, UV–Vis analysis and theoretical studies of a new π-conjugated chalcone

Acta Crystallographica Section E: Crystallographic Communications, 2019
In the title compound, C18H12O3S2, synthesized by the Claisen–Schmidt condensation method, the essentially planar chalcone unit adopts an s-cis configuration with respect to the carbonyl group within the ethylenic bridge.
Ainizatul Husna Anizaim, Muhamad Fikri Zaini, Muhammad Adlan Laruna, Ibrahim Abdul Razak, Suhana Arshad   +4 more
doaj   +1 more source

Electronic properties of graphene nano-flakes: Energy gap, permanent dipole, termination effect and Raman spectroscopy

, 2014
The electronic properties of graphene nano-flakes (GNFs) with different edge passivation is investigated by using density functional theory. Passivation with F and H atoms are considered: C$_{N_c}$ X$_{N_x}$ (X=F or H).
F. M. Peeters, M. Neek-Amal, Sandeep Kumar Singh, Snook I.   +3 more
core   +1 more source

Covalent Organic Frameworks for Photocatalytic CO2 Reduction: Metal Integration Principles, Strategies and Functions

Advanced Functional Materials, EarlyView.
Covalent organic frameworks (COFs) with metals have been recognized as versatile platforms for photocatalytic CO2 reduction (CO2PRR). Herein, an overview of metal integration strategies for COFs is systematically summarized. Regulatory mechanisms and structure–activity relationships between metal integration and COF‐based CO2PRR are emphasized.
Jie He, Minxian Zhang, Jinqiang Zhang, Hongqi Sun, Shaobin Wang, Xiaoguang Duan   +5 more
wiley   +1 more source

Harnessing the Orientation of Columnar Discotic Liquid Crystals for Narrowband Blue Emission with Enhanced Out‐Coupling Efficiency Toward Improvement of SP‐OLEDs Performance

Advanced Functional Materials, EarlyView.
Solution‐processed OLEDs containing discotic liquid‐crystalline MR‐TADF emitters are reported. Supramolecular self‐assembly induces homeotropic columnar alignment, enforcing preferential horizontal orientation of the emitter transition dipole moment in spin‐coated films, which leads to an enhancement in the device light outcoupling efficiency while ...
Joydip De, Abhishek Kumar Gupta, Džiugas Litvinas, Francisco Tenopala‐Carmona, Matthias Lehmann, Malte C. Gather, Eli Zysman‐Colman   +6 more
wiley   +1 more source