Results 121 to 130 of about 24,331 (288)

Impact of ZnO Decoration on Electronic Properties of Alkyl Substituted Thiophene–Carbazole Copolymer

Materials Open
This study analyzes the impact of zinc oxide (ZnO) decoration on the structure, stability and electronic properties of the alkyl-substituted thiophene-vinyl carbazole (3-MeTH-VCZ) copolymer, employing density functional theory (DFT)-based quantum ...
S. Pooja, S. Anurag, K. Rachana, S. Reena   +3 more
doaj   +1 more source

Machine Learning Accelerated Computational Design of Bio‐Inspired Catalysts in the Nitrogen Reduction Reaction

Advanced Materials, EarlyView.
We introduce a computational workflow that combines quantum chemical calculations and machine learning techniques to predict the catalytic performance of a wide range of catalysts in the nitrogen reduction reaction (NRR). The analysis of the trained models provides insights into the complex structure–activity relationship in experimental catalytic ...
Leonardo Di Ciano, Zihan You, Haoran Chen, Qifan Zhong, Rong‐Zhen Liao, Shaoqi Zhan   +5 more
wiley   +1 more source

The first tetrathiafulvalene-sigma-polynitrofluorene diads: Low HOMO-LUMO gap, amphoteric redox behavior, and charge transfer properties

, 2001
[GRAPHICS] The synthesis, solution redox behavior, EPR, and intramolecular charge transfer properties of novel donor- acceptor diads of TTF-sigma -A type (TTF = substituted tetrathiafulvalene, sigma = saturated spacer, A = polynitrofluorene acceptor) are
McInnes, E.J.L., Bryce, M.R., Perepichka, D.F., Zhao, J.P.   +3 more
core  

Geometry optimization, HOMO and LUMO energy, molecular electrostatic potential, NMR, FT-IR and FT-Raman analyzes on 4-nitrophenol

, 2015
In the present work, the equilibrium geometry, HOMO-LUMO energy gap, chemical shifts, vibrational frequencies, IR and Raman intensities and thermodynamic parameters of 4-nitrophenol molecule was calculated using the methods of HF and DFT/B3YLP employing ...
Sethuraman Dheivamalar, Rajendran Gandhimathi, Ramasamy Dhanasekaran   +2 more
core   +1 more source

Steric Coordination Modulated Iodine Chemistry With Four‐Electron Conversion for Zinc‐Iodine Batteries

Advanced Materials, EarlyView.
A dual‐additive electrolyte strategy is developed to address the hydrolysis of I+ in the aqueous electrolytes. The steric‐hindrance effect of TES− effectively shields I+ from nucleophilic attacks by hydroxyl groups, facilitating the reversible I−/I0/I+ conversion with four‐electron transfer.
Shuai Wang, Haoran Wang, Yujue Yang, Yuanyuan Gao, Yaopeng Wu, Junze Zhang, Jingxin Zhao, Yuejiao Chen, Bingang Xu   +8 more
wiley   +1 more source

HOMO−LUMO Gap Shrinking Reveals Tip-Induced Polarization of Molecules in Ultrathin Layers:  Tip−Sample Distance-Dependent Scanning Tunneling Spectroscopy on d⁸ (Ni, Pd, and Pt) Phthalocyanines

, 2016
Tip−sample distance-dependent current−voltage characteristics of ultrathin layers of nickel, palladium, and platinum-phthalocyanine (NiPc, PdPc, and PtPc) on freshly cleaved highly oriented pyrolytic graphite (HOPG) were determined at approximately 40 K ...
Thiruvancheril G. Gopakumar (1945555), Michael Hietschold (1937269), Jan Meiss (2453314), Davoud Pouladsaz (2453311)   +3 more
core   +1 more source

Interface‐Engineered Binary Framework Composites: Advancing Porous Materials for Precision Medicine

Advanced Materials Interfaces, EarlyView.
Binary framework composites integrate two complementary porous architectures into a unified platform, enabling multifunctional design, enhanced structural tunability, and improved physicochemical performance. By combining high surface area, ordered porosity, interfacial synergy, and versatile functionalization, these hybrid materials offer new ...
Navid Rabiee, Mohammad Rabiee, Mohammad Akrami‐Hasan‐Kohal, Sidi A. Bencherif   +3 more
wiley   +1 more source

Tuning the Fluorescence Emission and HOMO-LUMO Band Gap in Homoleptic Zinc(II) Complexes with N,O-Bidentate (Imidazo[1,5-a]pyrid-3-yl)phenols

, 2019
A series of homoleptic zinc(II) complexes of the general formula [Zn(L R ) 2 ] (HL R : (imidazo[1,5-a]pyrid-3-yl)phenol; R: para-substituent to the phenol) have been synthesized.
Therrien, Bruno, Brenna, Stefano, Stefano Brenna, G. Attilio Ardizzoia, Gioele Colombo, Bruno Therrien, Ardizzoia, G. Attilio, Colombo, Gioele   +7 more
core   +1 more source

Chemically Doped Conductive Polymers for Wearable Health Monitoring

Advanced Materials Technologies, EarlyView.
Among conductive polymers, poly(3,4‐ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS), polyaniline (PANI), and polypyrrole (PPy) are the most studied and applied. Chemical doping significantly boosts intrinsic conductivity and mechanical robustness.
Mengdi Zuo, Jian Song, Hong Hu, Le Zheng, Lei Zhang, Charles H. Lawrie   +5 more
wiley   +1 more source

Molecular name, database identifier, empirical formula, 2-D structure, and topological indexes of HOMO and LUMO Gap (HLG) of the eight compounds that are able to exert dual Aβ -lowering and anti-oligomerization by in vitro testing.

, 2014
Molecular name, database identifier, empirical formula, 2-D structure, and topological indexes of HOMO and LUMO Gap (HLG) of the eight compounds that are able to exert dual Aβ -lowering and anti-oligomerization by in vitro testing.
Jun Wang (5906), John W. Steele (507158), Giulio M. Pasinetti (419134), Prashant Vempati (300000), Jorge Galvez (543448), Wei Zhao (14321), Paolo Mazzola (543450), David Land (543447), Alice Cheng (300002), Samara Levine (543449), Masahito Yamada (396048), Kenjiro Ono (419133)   +11 more
core   +1 more source