Results 101 to 110 of about 115,198 (295)
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
BN- and B2N2-coronenes: Singlet and triplet state aromaticity, HOMO-LUMO and S0-T1 energy gap [PDF]
BN/CC isosterism has emerged as a useful strategy for modulating chemical and physical properties of PAHs, which find applications in organic electronics.
Baranac-Stojanović, Marija
core +1 more source
Suppression of HOMO–LUMO Transition in a Twist Form of Oligo(phenyleneethynylene) Clamped by a Right-Handed Helical Peptide [PDF]
, 2016 A donor-π-acceptor (D-π-A) system of oligo(phenyleneethynylene) (OPE) was twisted by clamping both ends of the OPE with a right-handed helical peptide (SSA8=OPE). The induced twist in OPE was in a right-handed way. SSA8=OPE showed a weaker HOMO–LUMO band
Shunsaku Kimura (1408714) +1 more
core +1 more source
The structure, spectrum and electrical properties of Phosphorus-doped graphene
四川大学学报. 自然科学版, 2016 The phosphorus-doped graphene (P-TRG) with a big surface area and relatively high Phosphorus doping level displays better electric catalytic performance for Oxygen reductions than the traditional Pd-C catalyst. The molecular structures, infrared spectrum,
CHEN Zi-Ran, Xu You-Hui, HE Zhan-Rong
doaj
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
doaj +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
Luminescence Dynamics of Alq3-Based Multilayer Structures in Terms of HOMO and LUMO Energy Discontinuity [PDF]
, 1999 Optical properties of organic multilayer structures with type-I and type-II energy lineups with respect to the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy levels were investigated and compared.
Shigeo Fujita +3 more
core +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
doaj +1 more source
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
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