Results 111 to 120 of about 89,778 (250)
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
core
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
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
A DFT Study on the Radical Structures and HOMO-LUMO Analysis of Azathioprine
Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2019 Azathioprine (Imuran) is used for to treat of numerous debilitating skin diseases. Azathioprine is an immunosuppressive antimetabolite used to prevent the body from rejecting a transplanted kidney. By means of EPR spectroscopy, this compound was studied experimentally before. But experimental searchers were only able to determine g value.
KARAKAŞ SARIKAYA, Ebru, DERELİ, Ömer
openaire +3 more sources
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.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
, 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
Advanced Materials, EarlyView.We developed a new series of monomeric (MY) and dimeric acceptors incorporating unfused (DY1) and fused (DY2) linkers, which establish a controlled self‐aggregation trend of MY > DY2 > DY1. The DY2‐based system yields a bulk‐heterojunction nanoparticle morphology that appears to balance phase separation and interfacial accessibility, consistent with ...
Jin‐Woo Lee +11 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.
core
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 +8 more
wiley +1 more source