Results 101 to 110 of about 149,392 (288)
Open Chemistry, 2020 The localization of frontier molecular orbitals (FMOs) for LUTEOLIN: HOMO (the highest occupied molecular orbital) and LUMO (the lowest unoccupied molecular orbital).
Pirvu Lucia +4 more
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Advanced Materials, EarlyView.The energetic offset between the donor and the acceptor components in organic photoactive layers is central to the tradeoff between photovoltage and photocurrent losses. This Perspective covers the most important issues surrounding this topic in non‐fullerene acceptor blends, from the difficulty of accurately determining state energies and driving ...
Dieter Neher, Manasi Pranav
wiley +1 more source
Spectra and Charge Transport of Polar Molecular Photoactive Layers Used for Solar Cells
Journal of Chemistry, 2015 The ground state structures, HOMO and LUMO energy levels, band gaps ΔH-L, ionization potentials (IP), and electron affinities (EA) of three types of copolymer P1 and its derivatives P2, P3, and PBDT-BTA were investigated by using density functional ...
Yuanzuo Li +3 more
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Cumhuriyet Science Journal, 2019 The Palladium is consideredas the catalyst for coupling reaction and useful metal in industry. Thethermo-physical, chemical reactivity and biological interaction are consideredthe most expected parameters for use in any area of the chemical industry ...
Md. Nuruzzaman Sarker +3 more
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Organic Materials of Tomorrow: Horizons of Artificial Intelligence
Advanced Materials, EarlyView.This review examines machine learning techniques accelerating the discovery of organic semiconductors by linking molecular structure to properties. Key methods include graph neural networks, generative models, and active learning. Applications to organic photovoltaics demonstrate practical impact.
Harold Mena +3 more
wiley +1 more source
HOMO and LUMO energies and natural population analysis charges from DFTa.
, 2016 HOMO and LUMO energies and natural population analysis charges from DFTa.
Stefan Mebs (1455724) +6 more
core +1 more source
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
Bond Phase Determination of HOMO/LUMO and ‘Ethylene’ in Benzenoid Hydrocarbons
Zeitschrift für Naturforschung A, 2002 Classical valence theory suggests the existence of strongly localized bonds (double bonds), i.e., of ethylene-like molecules, in benzenoid hydrocarbons (molecular graphs Bs); such an ‘ethylene’ is an edge in a hexagon that contacts with three hexagon faces in B. The phase of a bond is defined as the sign either plus for bonding or minus for antibonding.
Tetsuo Morikawa +2 more
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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 +4 more
wiley +1 more source
A Graph-theoretical Analysis of the HOMO-LUMO Separation in Conjugated Hydrocarbons
Zeitschrift für Naturforschung B, 1974 Graph-theoretical rules concerning the HOMO-LUMO separation in conjugated hydrocarbons are given. It has been found that a closure of odd-membered rings will not essentially change the HOMO-LUMO energy gap (ΔΕ). However, ΔΕ will be shifted down or up depending whether a (4m + 1)-or (4m + 3)-ring is closed.
I. Gutman, J. V. Knop, N. Trinajstić
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