Results 41 to 50 of about 22,917 (286)

Quantum‐Trained AI Enables Inverse Design of Organic Frontier Orbitals at Billion‐Scale

Advanced Science, EarlyView.
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 ...
Yeongnam Ko, Se Jin Kim, Ki Chul Kim
wiley   +1 more source

Photoactivation‐Enabled Tunable Room‐Temperature Phosphorescence and Thermally Activated Delayed Fluorescence in Crystalline Materials

Advanced Science, EarlyView.
This work is the first to demonstrate the regulation of photoactivated room‐temperature phosphorescence (RTP) and thermally activated delayed fluorescence (TADF) in crystalline materials without any pretreatment. Furthermore, we reveal the underlying mechanisms by uncovering the role of host‐guest energy level alignment, exciton lifetime, crystallinity,
Lisha Zhang, Yongping Wu, Ihor Sahalianov, Lei Zhou, Glib Baryshnikov, Xiang Ma   +5 more
wiley   +1 more source

Ag─S Sites Steer Furfural Electroreduction to Furfuryl Alcohol

Angewandte Chemie, EarlyView.
A simple sulfide incorporation strategy turns silver into a highly active and selective catalyst for furfural electroreduction to furfuryl alcohol. Experiments combined with density functional theory reveal how isolated S sites promote hydrogenation while suppressing hydrofuroin coupling, enabling selective biomass upgrading.
Haibin Ma, Jordi Morales‐Vidal, George Teo, Muhammad S. Naeem, Terence Jing Cong Tan, Núria López, Boon Siang Yeo   +6 more
wiley   +2 more sources

Fe(III)-Mediated Two-Fold Oxidative Coupling of Furan with Indole provides Modular Access to Bis(Indolyl)Furans - A New Class of Tetra-(hetero)arylated Furan with up to four different Substituents [PDF]

Highly arylated heteroarenes constitute an intriguing class of molecular scaffolds for material science applications. Among these, tetraarylated furans have demonstrated differentiated properties as compared to other similar heterocyclic cores.
Shon , Gangai, Neha, Taneja, Krishna, Mhaske, Rishikesh, Narayan   +3 more
core   +2 more sources

Supercapacitor Safety: Overcharge‐Induced Failure Mechanisms in Electrochemical Double‐Layer Capacitors

Advanced Science, EarlyView.
Time‐resolved synchrotron radiography reveals the internal evolution of electrochemical double‐layer capacitors under abusive overcharge. EDLCs are shown to follow a thermally driven failure pathway involving electrolyte decomposition, gas generation, and structural collapse, distinct from chemically driven thermal runaway effects of Lithium‐ion ...
Thomas Dore, Inez Kesuma, Abdus S. Ali, Jonas Pfaff, Yuxiao Jin, Rosalie Hamill, Mark Buckwell, Hamish Reid, Thomas Finco, Zeyu Sun, Yuanze Li, Sebastian Schopferer, Siegfried Nau, Nils Böttcher, Henning Markötter, Alexander J. E. Rettie, James Robinson, Paul R. Shearing, Alexander Rack, Thomas S. Miller   +19 more
wiley   +1 more source

Aromatic Pummerer‐Promoted Stereospecific Cross‐Coupling of Thiazoles With Boronic Esters

Angewandte Chemie, EarlyView.
A lithiation–borylation–aromatic Pummerer (LiBAP) strategy enables stereospecific, C5‐selective C(sp2)–C(sp3) cross‐coupling of thiazoles with boronic esters. By using exocyclic sulfoxide activation to overcome the low nucleophilicity that frustrates SEAr‐type coupling, the method delivers enantioenriched alkylated thiazoles bearing a versatile C2 ...
Mark John P. Mandigma, Julien Lefranc, Louise Eagling, Jasper L. Tyler, Varinder K. Aggarwal   +4 more
wiley   +2 more sources

Formation of macrocyclic lactones in the Paternò–Büchi dimerization reaction

Beilstein Journal of Organic Chemistry, 2011
Furan-2-ylmethyl 2-oxoacetates 1a,b, in which the furan ring and the carbonyl moiety were embedded intramolecularly, were synthesized from commercially available furan-2-ylmethanol and their photochemical reaction (hν > 290 nm) was investigated.
Junya Arimura, Tsutomu Mizuta, Yoshikazu Hiraga, Manabu Abe   +3 more
doaj   +1 more source

Widespread distribution of hmf genes in Proteobacteria reveals key enzymes for 5-hydroxymethylfurfural conversion

Computational and Structural Biotechnology Journal, 2021
Furans represent a class of promising chemicals, since they constitute valuable intermediates in conversion of biomass into sustainable products intended to replace petroleum-derivatives.
Raúl A. Donoso, Fabián González-Toro, Danilo Pérez-Pantoja   +2 more
doaj   +1 more source

Tailoring Structure–Property Relationships in π‐Conjugated Heterocyclic Poly(arylene alkylene) Anion‐Exchange Membranes for High‐Performance Water Electrolysis

Advanced Science, EarlyView.
From passive to active ion transport: π‐conjugated heterocycles reconfigure the hydration environment and microphase morphology of p‐terphenyl‐based anion‐exchange membranes, enabling fast hydroxide transport and high‐performance water electrolysis. ABSTRACT Anion‐exchange membrane water electrolysis (AEMWE) is a promising technology for sustainable ...
Qian Wang, Riyang Huang, Wenzhe Zhao, Si Chen, Yunpeng Guo, Yang Wu, Yun Zhao, Patric Jannasch, Jingshuai Yang   +8 more
wiley   +1 more source

1‐Azabicyclo[1.1.0]butanes (ABBs) on the Map: Mechanistic Pathways for Catalytic Ring Opening and Functionalizations

Angewandte Chemie, EarlyView.
Catalytic strain‐release ring opening and functionalizations of 1‐azabicyclo[1.1.0]butanes (ABBs) represent a promising strategy for accessing diverse azetidine products. These transformations proceed via polar pathways, radical pathways, and hybrid mechanisms that combine both.
James Shao‐Jiun Yang, Hsuan‐Hung Liao   +1 more
wiley   +2 more sources