Results 61 to 70 of about 3,549 (288)
Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks
Advanced Science, EarlyView.A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu +5 more
wiley +1 more source
Angewandte Chemie, EarlyView.Within the same molecular length scale, antiaromatic s‐indacene exhibits a marked increase in conductance compared to its aromatic benzodithiophene counterpart. Notably, the inherently small HOMO–LUMO gap of antiaromatic systems maintains a certain level of conductance even in the presence of cross‐conjugation.
Ching‐Piao Chu +8 more
wiley +2 more sources
A Theoretical Approach to Relate the Reactivity Descriptors and Mulliken Charges with Carcinogenity of Some Methylated Benzo[a]Anthracene [PDF]
Pakistan Journal of Analytical & Environmental Chemistry, 2012 Quantum chemical calculations were carried out to explain how the electronic state and reactivity indices of some methylated benzo [a] anthracenes vary with position and number of methyl substituent in molecules. The global reactivity descriptors such as
Mahmoud S. Said, Zaheda A. Najim
doaj
Frontiers in Chemistry, 2023 Ethnopharmacological relevance: Therapeutic botanicals (plants and derivatives) are in use since antiquity for various health ailments. The ethnic community is the repository of the information, the multifactorial therapeutic applications of which may ...
Sarita Das +7 more
doaj +1 more source
Fluorescence quenching of meso-substituted anthracenes by electron acceptors
, 2017 The fluorescence quenching of some meso-susbstituted anthracenes was studied using organic acceptors as quenchers. The quenching process does not obey the Stern-Volmer relation and both medium viscosity and temperature effects indicate that static ...
S.A. El-Azim +4 more
core +1 more source
Advanced Science, EarlyView.The crystalline structure, the atomic numbers of the constituent elementsand the size of MOF crystals each influence their photoluminescence and scintillation properties in distinct ways. Together, these factors provide valuable guidelines for designing systems with optimized performance and tunable timing characteristics, arising from the synergistic ...
Francesca Cova +8 more
wiley +1 more source
Beilstein Journal of Organic Chemistry, 2008 When 9,10-dibromoanthracene was treated with bromine in CCl4 without a catalyst, 1,2,3,4,9,10-hexabromo-1,2,3,4-tetrahydroanthracene (3) was obtained in 95% yield in the absence of other stereoisomers or rearomatization products. We investigated the base-
Osman Cakmak +4 more
doaj +1 more source
Synthesis and liquid crystal properties of some 2,6-disubstituted anthracenes
, 2008 The synthesis and liquid crystalline properties of some new 2,6-disubstituted anthracenes are described. Symmetrical alkylphenyl derivatives exhibit smectic mesophases, whereas simpler structures are non-mesogenic.
Cammidge, Andrew N. +1 more
core +1 more source
Advanced Science, EarlyView.Donor–acceptor asymmetry modulates conical‐intersection accessibility and topology in bridged stilbenes, providing mechanistic insight into excited‐state deactivation and aggregation‐induced emission (AIE). ABSTRACT A computation‐guided investigation of asymmetric donor–acceptor bridged stilbenes reveals structure–property relationships governing ...
Takuya Tanaka +8 more
wiley +1 more source
A Rational Approach to Tetra‐Functional Photo‐Switches
ChemistryOpen, 2019 α,ω‐Bis(1,8‐dichloroanthracen‐10‐yl)alkanes with (CH2)n‐linker units (n=1–4) were synthesized starting from 1,8‐dichloroanthracen‐10(9H)‐one. This was transformed into anthracenes with allyl, bromomethyl and propargyl substituents in position 10; these ...
Dr. Philipp Niermeier +5 more
doaj +1 more source