Results 101 to 110 of about 89,778 (250)
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
openaire +1 more source
Advanced Materials, EarlyView.Molecular doping of conjugated polymers is fundamentally constrained by thermodynamic phase behavior. This Perspective reframes doping efficiency and stability in terms of miscibility limits, binodals, and solvus boundaries, highlighting the role of effective interaction parameters and charge transfer.
Somayeh Kashani +10 more
wiley +1 more source
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
Diels-Alder reactions of fluoroallene. An affirmation of homo-lumo control.
Tetrahedron Letters, 1980 Abstract The Diels-Alder reactions of fluoroallene proceed with regiospecific addition to the C 2 C 3 bond. Mechanistic implications of these results are discussed.
Department of Chemistry, University of Florida Gainesville, Florida 32611 U.S.A. ( host institution ) +2 more
openaire +2 more sources
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
Tuning the HOMO–LUMO Energy Gap of Small Diamondoids Using Inverse Molecular Design
, 2017 Functionalized diamondoids show great potential as building blocks for various new optoelectronic applications. However, until now, only simple mono and double substitutions were investigated.
Jos L. Teunissen (1911856) +2 more
core +1 more source
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
DaltonPenelitian ini menginvestigasi serangkaian kompleks ruthenium dengan substitusi ligand bipiridin dan bispidin yang bervariasi, untuk mengevaluasi potensinya sebagai fotosensitizer dalam sel surya tersensitisasi zat warna (DSSC).
Firmansyah Firmansyah, Ahmad Ridhay
doaj +1 more source
International Journal of Electrochemical Science, 2014 The relationships between corrosion inhibition performance of three kinds of benzimidazole inhibitors compounds and their molecular electronic properties have been investigated using quantum chemistry method.
Shuangkou Chen +4 more
doaj +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
openaire +1 more source