Results 51 to 60 of about 149,322 (236)

Oligoethylene Glycol Side‐Chain Engineering of Y6‐Derived Nonfullerene Acceptors for Thermally Induced Spontaneous Pseudo‐Planar Heterojunction Organic Photodetectors

Advanced Functional Materials, EarlyView.
OEG‐functionalized Y6‐derived acceptors induce thermally driven vertical phase separation, enabling pseudo‐planar heterojunction organic photodetectors. The resulting PM6:YTEG‐4F and PM6:YTEG‐4Cl organic photodetectors suppress dark current density by approximately 260‐fold and 210‐fold, respectively, while maintaining efficient photoresponse ...
Se Jeong Park, Sang Young Jeong, Yunji Eom, Yelim Kang, Yeonsu Choi, Seunghyun Rhee, Bo Ram Lee, Bong Joo Kang, Nam Joong Jeon, Jae Won Shim, Han Young Woo, Seo‐Jin Ko   +11 more
wiley   +1 more source

Speculative analysis on the electronic structure, IR assignments and molecular docking of N-{4-[(4-amino-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)sulfonyl]phenyl}acetamide, an anti-amoebic agent

Heliyon, 2020
An exhaustive quantum mechanical calculations on a pharmaceutically critical molecule N-{4-[(4-amino-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)sulfonyl]phenyl}acetamide have been investigated through the B3LYP/6-31G∗∗ Density Functional and HF/6-31G ...
Bindesh Kumar Shukla, Umesh Yadava
doaj   +1 more source

Electron‐Deficient Linkers Enhance H2O2 Electrosynthesis in Covalent Organic Frameworks

Advanced Functional Materials, EarlyView.
Linker π‐conjugation modulates the electronic state of the Ni–N4 centers and their interaction with the key *OOH intermediate while preserving the primary coordination motif. NiPc‐PTDA delivers an H2O2 selectivity of 92% and a production rate of 34.8 mol gcat−1 h−1, highlighting linker electronic properties as a molecular design parameter for NiPc ...
Houting Xie, Rui Guo, Zhen Liu, Yang Hu, Laichun Zhao, Omid Mazaheri, Bufeng Zhang, Shuaijun Pan   +7 more
wiley   +1 more source

Theoretical investigations on the geometric and electronic structures of polyacetylene molecule under the influence of external electric field

eXPRESS Polymer Letters, 2009
The geometric and electronic structures of all-trans polyacetylene (PA) molecule in neutral, cationic, and anionic states have been studied theoretically by density functional theory method at the B3LYP/6-31+G* level.
doaj   +1 more source

Energy Level Modulation of HOMO, LUMO, and Band‐Gap in Conjugated Polymers for Organic Photovoltaic Applications [PDF]

, 2013
To devise a reliable strategy for achieving specific HOMO and LUMO energy level modulation via alternating donor‐acceptor monomer units, we investigate a series of conjugated polymers (CPs) in which the electron withdrawing power of the acceptor group is
Yutaka Ie, Elizabeth W. Coir, Bong‐Gi Kim, Chen, Chelsea, Hashemi, Hossein, Aso, Yoshio, Kim, Bong‐gi, Kieffer, John, Hossein Hashemi, Xiao Ma, Chelsea Chen, Green, Peter F., Yoshio Aso, Jinsang Kim, Kim, Jinsang, Coir, Elizabeth W., Peter F. Green, John Kieffer, Ie, Yutaka, Ma, Xiao   +19 more
core   +1 more source

Ground‐State Charge‐Transfer Doping in Donor–Acceptor Semiconducting Polymers

Advanced Functional Materials, EarlyView.
This work demonstrates controlled ground‐state charge‐transfer complex formation (GS‐CTC) and doping in a series of diketopyrrolopyrrole‐based donor–acceptor semiconducting polymers paired with a π‐conjugated penta‐t‐butylpentacyanopentabenzo[25]annulene “cyanostar” macrocycle. Complementary experimental techniques show how subtle molecular, electronic,
Tanner L. Smith, Akshay N. Shah, Tanya A. Balandin, Michel De Keersmaecker, Paramasivam Mahalingam, Debapriya Gupta, Siqi Yu, Eui Hyun Suh, Pushkar Dalal, Erin L. Ratcliff, Scott P. O. Danielsen, Tse Nga Ng, Amar H. Flood, Jason D. Azoulay   +13 more
wiley   +1 more source

Construction frontier molecular orbital prediction model with transfer learning for organic materials

npj Computational Materials
The frontier molecular orbitals of organic semiconductor materials play a crucial role in the performance of photoelectric devices, including organic photovoltaics (OPVs), organic light-emitting diodes (OLEDs), and organic photodetectors (OPDs).
Xinyu Peng, Jiaojiao Liang, Kuo Wang, Xiaojie Zhao, Zhiyan Peng, Zhennan Li, Jinhui Zeng, Zheng Lan, Min Lei, Di Huang   +9 more
doaj   +1 more source

Negative orbital (au) of the HOMO (-E_HOMO) and LUMO energies (-E_LUMO), HOMO–LUMO band gap energies that were calculated by PCM//DFT-DFT/B3LYP/6-31+G(d,p) using the PCM model (solvent–DMSO) and the theoretical excited energies (E_g) for dyes.

, 2015
Negative orbital (au) of the HOMO (-EHOMO) and LUMO energies (-ELUMO), HOMO–LUMO band gap energies that were calculated by PCM//DFT-DFT/B3LYP/6-31+G(d,p) using the PCM model (solvent–DMSO) and the theoretical excited energies (Eg) for dyes.
Wioleta Cieslik (761402), Marzena Rams-Baron (761399), Alicja Ratuszna (645767), Robert Musiol (645764), Ewelina Spaczyńska (761403), Anna Mrozek-Wilczkiewicz (645763), Piotr Bartczak (761404), Mateusz Dulski (761400), Mateusz Korzec (761401), Jaroslaw Polanski (645770)   +9 more
core   +1 more source

Structure‐Guided Balancing of Ambipolar Transport Enables Symmetric Switching in Heterojunction Bilayer Organic Transistor Inverters

Advanced Functional Materials, EarlyView.
Balancing the spatially separated p‐ and n‐type transport pathways in heterojunction‐bilayer OTFTs enables symmetric inverter switching (VM ≈ 0.5VDD), whereas discrete integration of unipolar OTFTs gives polarity‐dependent and resistive responses. ABSTRACT High inverter performance in ambipolar organic electronics requires balanced channel strengths ...
Sohyun Choi, Young Yong Kim, Ji Ho Youk, Hoichang Yang   +3 more
wiley   +1 more source

Thermal and photochemical reactions of dihydrodiazines [PDF]

, 1979
This thesis describes the results of an investigation into the thermal and photochemical reactivity of dihydrodiazines.In order to prepare the title compounds the diazines and some phenyldiazines are treated with phenyllithium in ether, yielding adducts ...
Stoel, R.E., van der, van der Stoel, R.E.   +1 more
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