Results 131 to 140 of about 149,392 (288)

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), Freija De Vleeschouwer (1973344), Frank De Proft (555123)   +2 more
core   +1 more source

Donor‐Strength‐Driven Evolution From Charge‐Transfer to Polymethine Excited States in CurcBF2 Derivatives

Advanced Optical Materials, EarlyView.
Donor strength governs the excited‐state character and TADF behavior of donor‐acceptor‐donor borondifluoride curcuminoid derivatives. Increasing donor strength drives a transition from charge‐transfer TADF to a zwitterionic polymethine structure with predominantly local excited‐state emission and suppressed TADF.
Anthony D'Aléo, Guillaume Michaluszko, Amandine Coron, Dae‐Hyeon Kim, Alban de Gary, Danillo Valverde, Elena Zaborova, Emilie Couzigné, Lorry Engel, Loïc Mager, Gabriel Canard, Chihaya Adachi, Yoann Olivier, Jean‐Charles Ribierre   +13 more
wiley   +1 more source

Driving the Emission Towards Blue by Controlling the HOMO-LUMO Energy Gap in BF₂ -Functionalized 2-(Imidazo[1,5-a]pyridin-3-yl)phenols. [PDF]

Chemistry, 2021
Colombo G, Attilio Ardizzoia G, Furrer J, Therrien B, Brenna S.   +4 more
europepmc   +1 more source

Recent Advances in Laser‐Induced Graphene‐Based Gas Sensors: From Sensing Mechanisms to Biomedical Applications

Advanced Science, EarlyView.
Laser‐induced graphene (LIG) provides a scalable, laser‐direct‐written route to porous graphene architecture with tunable chemistry and defect density. Through heterojunction engineering, catalytic functionalization, and intrinsic self‐heating, LIG achieves highly sensitive and selective detection of NOX, NH3, H2, and humidity, supporting next ...
Md Abu Sayeed Biswas, Ankan Dutta, Shuvendu Das, Abu Musa Abdullah, Wanqing Zhang, Fatema Tuz Zohra, Huanyu Cheng   +6 more
wiley   +1 more source

Highly Flexible and Conformable ZnO/FeGa Magnetoelectric Heterostructures for Skin wound Healing

Advanced Science, EarlyView.
The magnetic field‐induced electric field generated by a highly flexile ZnO(piezoelectric)/FeGa(magnetostrictive) magnetoelectric heterostructure embedded in the low Young's modulus elastomer PDMS has been used to stimulate the wound healing processes.
Filippos Perdikos, Laia Bagur, Cristina Vaca, Aritz Lafuente, Joaquin Llacer‐Wintle, Bojan Ambrožič, Christina Stefani, Minsoo Kim, Goran Dražić, Darja Lisjak, Jordi Sort, Xiang‐Zhong Chen, Maria Jose Esplandiu, Salvador Pané, Carme Nogués, Josep Nogués, Andreu Blanquer, Borja Sepúlveda   +17 more
wiley   +1 more source

Geometries, Electronic Structures, Bonding Properties, and Stability Strategy of Endohedral Metallofullerenes TM@C₂₈ (TM = Sc⁻, Y⁻, La⁻, Ti, Zr, Hf, V⁺, Nb⁺, Ta⁺)

Inorganics
We performed quantum chemical calculations on the geometries, electronic structures, bonding properties, and stability strategy of endohedral metallofullerenes TM@C28 (TM = Sc−, Y−, La−, Ti, Zr, Hf, V+, Nb+, Ta+). Our calculations revealed that there are
Dong Liu, Yuan Shui, Tao Yang
doaj   +1 more source

Solvent-induced local environment effect in plasmonic catalysis. [PDF]

Nanoscale Adv, 2023
Le T, Wang B.
europepmc   +1 more source

Quantum-Trained AI Enables Inverse Design of Organic Frontier Orbitals at Billion-Scale. [PDF]

Adv Sci (Weinh)
Quantum‐trained AI links molecular substructures to frontier‐orbital energetics and enables interpretable screening across nearly one billion GDB‐13 molecules. By combining fragment‐ and ring‐level insights with donor–acceptor energy alignment against ITIC, the framework narrows an immense chemical space to a small set of promising candidates and ...
Ko Y, Kim SJ, Kim KC.
europepmc   +2 more sources

ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals

Advanced Science, EarlyView.
The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source

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), Kathia M. Honorio (507390), Karen C. Weber (507389), Emmanuela Ferreira de Lima (507388), Vinícius G. Maltarollo (507387), Albérico B. F. da Silva (449505)   +5 more
core   +1 more source