Results 91 to 100 of about 49,207 (274)

Investigation of Halogen Substitution Effects in π‐Conjugated Organic Ligands of Chiral Hybrid Perovskites on Their Chiroptical Activity

Advanced Functional Materials, EarlyView.
The role of novel thiophene‐based ligands with halogen substitutions in enhancing the chiroptical and optoelectronic properties of 2D chiral HOIPs has been investigated. By tailoring ligand design, enhanced CD and CPL properties are achieved, with improved CPL discrimination in photodetectors.
Boesung Kwon, Doyeong Yeo, In‐Chul Hwang, In Hwan Jung, Joon Hak Oh   +4 more
wiley   +1 more source

5,6-dihydroxyindole-2-carboxylic acid (DHICA): a First Principles Density-Functional Study

, 2004
We report first principles density functional calculations for 5,6-dihydroxyindole-2-carboxylic acid (DHICA) and several reduced forms. DHICA and 5,6-dihydroxyindole (DHI) are believed to be the basic building blocks of the eumelanins.
B.J. Powell, Bochenek, Bolvar-Marinez, Briley, Clancy, Crippa, Galvão, Galvão, Galvão, Hill, Ilichev, Ito, Jackson, Jastrzebska, Jones, McGinness, Meredith, Meredith, Pederson, Pederson, Perdew, Porezag, Powell, Prota, Pullman, Quong, Stark, van Holde, Wolbarsht, Zajac   +29 more
core   +1 more source

Furan‐Substituted Phosphine‐Oxide as an Efficient Interfacial Modifier for Wide‐Bandgap Perovskite Solar Cells

Advanced Functional Materials, EarlyView.
We report phosphine‐oxide interlayers for wide‐bandgap perovskite solar cells, in which tuned P = O Lewis basicity enables selective passivation of buried NiOx/perovskite interfaces and introduces interfacial dipoles that strengthen the built‐in field.
JeeHee Hong, Juan Anthony Prayogo, Soobin Heo, Jae Sung Yun, Dong Ryeol Whang, Dong Wook Chang, Hui Joon Park   +6 more
wiley   +1 more source

3D Computer Vision Models Predict DFT-Level HOMO-LUMO Gap Energies from Force-Field-Optimized Geometries [PDF]

, 2021
Michael Maser, Sarah E. Reisman
openalex   +2 more sources

Comparative analysis of geometry, relative stabilities, optoelectronic and thermochemical properties of [CuX+2]λ and [CuX-Ag-Au]λ nanoalloy clusters (λ = 0, ± 1; X = 1 − 13): a DFT approach

Scientific Reports
A comparative study of geometry, relative stabilities, optoelectronic and thermochemical properties of [CuX-Ag-Au] λ and [CuX+2] λ (λ = 0, ± 1; X = 1 − 13) nanoalloy clusters is performed by using density functional theory (DFT) technique.
Shayeri Das, Prabhat Ranjan, Tanmoy Chakraborty   +2 more
doaj   +1 more source

Bonded Excimer in Stacked Cytosines: A Semiclassical Simulation Study

International Journal of Photoenergy, 2015
The formation of a covalent bond between two stacked cytosines, one of which is excited by an ultrafast laser pulse, was studied by semiclassical dynamics simulations. The results show that a bonded excimer is created, which sharply lowers the energy gap
Weifeng Wu, Shuai Yuan, Jiajie She, Yusheng Dou, Roland E. Allen   +4 more
doaj   +1 more source

Regionally Localized Electrolyte Engineering via UV Crosslinking for Stable Ether–Carbonate Lithium Metal Batteries

Advanced Functional Materials, EarlyView.
This work introduces a regionally localized electrolyte (RLE) that spatially separates ether‐ and carbonate‐based functions to stabilize both Li metal and high‐voltage cathodes. An immobilized ether‐rich layer directs Li+ transport, activates LiNO3 locally, and forms a uniform LiF‐rich SEI, enabling lower overpotential, uniform deposition, and long ...
Eunbin Lim, Jeanie Pearl Dizon Suba, Jaegu Cho, Sukeun Yoon, Kuk Young Cho   +4 more
wiley   +1 more source

3D‐Printed Hygroscopic Polymer Networks for High‐Humidity Triboelectric Nanogenerators to Wirelessly Power Implantable Electronic Devices‐ A Conceptual Pathway

Advanced Functional Materials, EarlyView.
This work develops 3D‐printable tribopolymer networks that can enhance triboelectric performance under high humidity environments. Polar hydrophilic functional groups and incorporation of zwitterionic monomers promote bound‐water–dominated interfacial polarization thereby increasing electrical outputs.
Linguangze Zhuo, Jiawang Zeng, Qian Chen, Valentin A. Bobrin, Deepak Mishra, Anthony Chun Yin Yuen, Yixia Zhang, Cyrille Boyer, Jin Zhang   +8 more
wiley   +1 more source

Selenium‐Incorporated Polymerized Nonfullerene Acceptors/SWCNT Composites with Polymer‐Assisted n‐Doping for High‐Performance Organic Thermoelectrics

Advanced Functional Materials, EarlyView.
Selenium‐incorporated polymerized nonfullerene acceptor PCB2Se forms a strong supramolecular complex with SWCNTs, enabling a record‐high zT of 0.29. Sequential N‐DMBI doping, mediated through a polymer‐assisted electron‐transfer pathway, successfully converts the PCB2Se/SWCNT composite into an efficient n‐type material with an impressive power factor ...
Chi‐Chun Tseng, Che‐An Chou, Chi Chang, Li‐Lun Yeh, Chien‐Yi Ku, Jhih‐Min Lin, Shih‐Huang Tung, Cheng‐Liang Liu, Yen‐Ju Cheng   +8 more
wiley   +1 more source

Tuning electronic structure of graphene via tailoring structure: theoretical study

, 2010
Electronic structures of graphene sheet with different defective patterns are investigated, based on the first principles calculations. We find that defective patterns can tune the electronic structures of the graphene significantly.
He, H. Y., Pan, B. C., Zhang, Y.
core   +1 more source