Results 161 to 170 of about 1,180,755 (291)

Trions as Fundamental Species in Chemically Doped Polymer Semiconductors

Advanced Materials, EarlyView.
This work shows that exciton–charge carrier coupling in doped polymer semiconductors gives rise to multi‐particle states, including trions—quasiparticles consisting of two holes and one electron under p‐doping—and bound exciton‐hole pairs, as identified through spectroscopic and theoretical analysis.
Hongmo Li, Henry J. Kantrow, David A. Valverde‐Chávez, Meghan McNeil, Arianna Magni, Mohammad Balooch Qarai, Jude Kpare, Jaden Cramlet, Qiao He, Félix Thouin, Zhihao Feng, Yadong Zhang, Andrew Comstock, Stephen Barlow, Jason Azoulay, Seung Soon Jang, Renaud Demadrille, Martin Heeney, Seth Marder, Nicholas J. Hestand, Alberto Salleo, Frank C. Spano, Carlos Silva‐Acuña, Natalie Stingelin   +23 more
wiley   +1 more source

Synthesis, crystal structure at 100 K, Hirshfeld surface analysis, DFT calculations, antioxidant evaluation and molecular docking study of N,N'-diformohydrazide. [PDF]

Sci Rep
Bouhraoua A, Messali M, Sid A, Lgaz H, Bouchene R, Selatnia I, El Messaoudi N, Soliman AG, Alrashdi AA, Abou-Krisha MM.   +9 more
europepmc   +1 more source

Unveiling Exsolution‐Induced Giant Electronic and Magnetic Property Changes in Non‐Stoichiometric Titanate Perovskite Thin Films

Advanced Materials, EarlyView.
A giant insulator to metal transition and emergent superparamagnetism are revealed by nanoparticle exsolution in non‐stoichiometric titanate perovskite thin films. By combining transport, synchrotron spectroscopy, and first‐principles calculations, this work reveals how defect reconfiguration and lattice reconstruction fundamentally reshape electronic ...
Sungil Kim, June Ho Lee, Yaolong Xing, Dongchang Kim, Haeseong Jeong, Mongjun Jeong, Manuel Valvidares, Stuart S. P. Parkin, Sang Ho Oh, Donghwa Lee, Hyojin Yoon, Hyeon Han   +11 more
wiley   +1 more source

Study of Calcitriol Interaction with the Vitamin D Receptor Using DFT and TD-DFT Calculations. [PDF]

J Phys Chem B
Miranda VR, Morgon NH.
europepmc   +1 more source

Recent Progress in the Phase‐Controlled Synthesis of Ruthenium Nanocrystals for Catalytic Applications

Advanced Materials, EarlyView.
Template effect and kinetic control enable crystal‐phase engineering of Ru nanocrystals, granting access to either metastable fcc‐Ru or stable hcp‐Ru with distinct surface structures, thermal stabilities, and catalytic behaviors. Moreover, the hcp‐Ru can further serve as an epitaxial template to direct Pd and Rh nanocrystals into the metastable hcp ...
Jianlong He, Zhiqi Wang, Jiaqi Guan, Younan Xia   +3 more
wiley   +1 more source

Development of new quinoline-triazole based hybrids: synthesis, nano-encapsulation, DFT calculations, and evaluation of antidiabetic and antioxidant activity. [PDF]

RSC Adv
Elhalmoushy FM, Abd Al Moaty MN, Hegazy AS, Soliman SM, Sherif M, Ghareeb DA, Hagar M, Fouad MA.   +7 more
europepmc   +1 more source

Large‐Scale Determination of Frontier Orbital Energies of Disordered Small‐Molecule Organic Semiconductors Using Exciplex Emission Spectra

Advanced Materials, EarlyView.
ABSTRACT Accurately knowing the frontier orbital energies of the structurally disordered small‐molecule organic semiconductors that are used in optoelectronic devices such as organic light‐emitting diodes is required to rationally improve their performance. Here, we show that these energies can be deduced with a large accuracy from the peak energies of
Christian B. McDonald, Hiroki Tomita, Giacomo Cotelli, Louka L. Brüll, Nanno G. de Rooij, Lucas R.L. Norg, Milo Clément, Reinder Coehoorn   +7 more
wiley   +1 more source

DFT calculations and theory do not support enantiospecificity in NMR J-coupling constants. [PDF]

Nat Commun
Perras FA, Zwanziger JW, Rossini AJ.
europepmc   +1 more source

Phase Engineering of Nanomaterials (PEN): Evolution, Current Challenges, and Future Opportunities

Advanced Materials, EarlyView.
This review summarizes the synthesis, phase transition, advanced characterization spanning ex situ to in situ and operando techniques, and diverse applications of phase engineering of nanomaterials (PEN). It further outlines key challenges and future opportunities, such as phase stability, architecture control, and artificial intelligence (AI)‐driven ...
Ye Chen, Zhanxi Fan, Jingjie Ge, Qiyuan He, Zhuangchai Lai, Jiawei Liu, Chaoliang Tan, Hua Zhang   +7 more
wiley   +1 more source

A series of <i>tert</i>-butyl- and <i>tert</i>-butylthio-substituted phthalocyanine derivatives: biological activities, DFT calculations and molecular docking studies. [PDF]

RSC Adv
Tollu G, Çelik GG, Tunç G, Özdemir S, Kaya S, Berisha A, Gürek AG, Atilla D.   +7 more
europepmc   +1 more source