Results 101 to 110 of about 114,906 (245)
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
Thermal and photochemical reactions of dihydrodiazines
, 1979 This thesis describes the results of an investigation into the thermal and photochemical reactivity of dihydrodiazines.In order to prepare the title compounds the diazines and some phenyldiazines are treated with phenyllithium in ether, yielding adducts ...
Stoel, R.E., van der +1 more
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HOMO and LUMO for raltegravir (12) and for the most (2) and least active (37) molecules.
, 2014 HOMO and LUMO for raltegravir (12) and for the most (2) and least active (37) molecules.
Luciana L. de Carvalho (507386) +5 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
Molecular structure, vibrational spectroscopic and HOMO/LUMO studies of some organotellurium compounds by quantum chemical investigations [PDF]
, 2015 Quantum mechanical calculations of geometries, energies and vibrational frequencies of organic mercury and tellurium compounds containing azomethine group, molecules a1-a5 and containing azo group, molecules a6-a10 have been undertaken using density ...
Fahad, Tarik Ali +2 more
core +1 more source
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 +7 more
wiley +1 more source
, 2014 Design of phosphorescent hosts for deep blue emitter with suitable electronic states for high efficiency electrophosphorescent light emitting diodes is often carried out by using wet-lab techniques and trial and error.
Ong, B.K., Woon, Kai Lin, Ariffin, Azhar
core +1 more source
Clarifying the Adsorption of Triphenylamine on Au(111): Filling the HOMO-LUMO Gap. [PDF]
J Phys Chem C Nanomater Interfaces, 2022 Zhang T +13 more
europepmc +1 more source
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 +5 more
wiley +1 more source
, 2010 Fluorenones and related derivatives have been explored in many studies for the development of organic-based semiconducting materials. In such materials, the size of the bandgap and the relative energy levels of the highest-energy occupied molecular ...
Eakins, Galen L.
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