Results 111 to 120 of about 24,268 (256)

Why Is the Mechanism Underlying the Chiral‐Induced Selectivity Effect Still Challenging?

Advanced Materials, EarlyView.
The chiral‐induced spin selectivity (CISS) effect is observed in many experimental configurations and for different materials. However, there are theoretical challenges in attempting to explain those results. A qualitative framework for explaining all the results is presented.
Ron Naaman, Yossi Paltiel
wiley   +1 more source

Unoccupied orbital energies of 1,4-benzenedithiol and the HOMO–LUMO gap

, 2008
The energies of the temporary anion states of 1,4-benzenedithiol (BDT) are determined by electron scattering and compared with those computed by density functional theory (DFT) and Hartree–Fock (HF) methods. Using semi-empirical scalings derived from the
Burrow, Paul, Gallup, Gordon A, Scheer, Adam M.   +2 more
core  

Phase Engineering of Atomically Precise Nanoclusters (APNCs) of Gold and Beyond

Advanced Materials, EarlyView.
Engineering the structural phase of materials is of paramount importance for both fundamental research and practical applications. In this Review, we summarize the recent progress in controlling the phases of atomically precise nanoclusters (APNCs) of gold, silver and copper, as well as bimetallic systems. The phase‐enabled material properties of APNCs
Yitong Wang, Avirup Sardar, Weijie Ji, Zhongyu Liu, Rongchao Jin   +4 more
wiley   +1 more source

Theoretical screening into urea-based receptor as a promising toxic gas sensor upon SO2, NH3 and H2S

Chemical Physics Impact
The adsorption of toxic gases such as NH3, SO2, H2S, on 1,3 bis (4-nitrophenyl) urea (BNPU) was investigated via the M062X/6–311++ g (d, p) level of theory to evaluate the utility of BNPU-based gas sensors.
G.S. Gopika Krishnan, K. Muraleedharan
doaj   +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

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

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

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