Results 31 to 40 of about 576,075 (159)

Artificial Intelligence‐Driven Inverse Design of Singlet Fission Candidates in the Acene family

Advanced Science, Volume 13, Issue 59, 23 October 2026.
In this work, we describe an AI‐driven inverse design platform predicting S1 and T1 energies across acenes with high accuracy. Using Hammett σ constants as descriptors and RNN models coupled with optimization algorithms, it efficiently explores ≈1014 structures, uncovering novel SF candidates from benzene to pentacene. Freely accessible at https://alba.
Rafael G. Uceda, Boris Pérez‐Cañedo, Sandra Míguez‐Lago, Carlos M. Cruz, Joaquín J. Torres, Omar Núñez, Luis Álvarez de Cienfuegos, Antonio J. Mota, Delia Miguel, Juan M. Cuerva   +9 more
wiley   +1 more source

A Multi‐Scale Computational Framework for Anti‐Persister Tuberculosis Drug Discovery

Chemical Biology &Drug Design, Volume 108, Issue 4, October 2026.
This review presents an integrated QSAR–scaffold design–docking–MD framework for discovering anti‐persister tuberculosis agents active in dormant granuloma‐like conditions. By targeting Mtb bioenergetics and prioritising dual NDH‐2/cytochrome bd oxidase inhibition, the workflow advances rational design of candidates with higher resistance barriers ...
Said Moshawih, Anguraj Moulishankar, Chee Yan Choo, Khang Wen Goh, Chrismawan Ardianto, Azam Che Idris, Long Chiau Ming   +6 more
wiley   +1 more source

chemspacelab/Enhanced-Hammett: Enhanced_Hammett

, 2020
Small python library with the implementation of the Enhanced-Hammett ...
MarcoBrag
core   +1 more source

Computational Design and Theoretical Evaluation of Novel Heterocyclic Energetic Materials Based on 5‐H‐Imidazo‐[4,5‐c]‐Pyridazine and 1,2,4‐Triazolo‐[4,3‐a]‐Pyrazine Scaffolds

Journal of Computational Chemistry, Volume 47, Issue 23, September 5, 2026.
Eighty‐eight novel energetic compounds based on 5‐H‐imidazo‐[4,5‐c]pyridazine and 1,2,4‐triazolo‐[4,3‐a]pyrazine scaffolds, functionalized with nitro, nitramino, azido, and nitrate ester groups, were theoretically evaluated by DFT. Nine candidates surpassed RDX in density and detonation performance while maintaining acceptable impact sensitivity.
Luciana Amorim da Silva, Nathália Magalhães Paixão Rosa, Danillo Fernando Vianna Cantini, Aline Cardoso Anastácio   +3 more
wiley   +1 more source

Machine Learning for Synthetic Organic Chemistry: Methods, Applications, and Best Practices

Angewandte Chemie Novit, Volume 2, Issue 3, September 2026.
Artificial intelligence (AI) and machine learning (ML) are increasingly reshaping experimental chemistry. This review maps the challenges of synthetic organic chemistry to modern digital tools that can help address them. While focusing on the practical application of ML tools in real‐world laboratory settings, we outline prerequisites, emerging ...
Niklas Hölter, Felix Katzenburg, Florian Boser, Frank Glorius   +3 more
wiley   +1 more source

Comprehensive Investigation of Benzimidazolium Derivatives Through Synthesis, Characterization, Cytotoxicity Activity, Immunocytochemistry, and ADME and Toxicity Analyses

ChemistryOpen, Volume 15, Issue 9, September 2026.
Three benzimidazolium derivatives bearing fluoro, chloro, and methoxy substituents are synthesized and evaluated for anticancer activity. Compound 2b shows the highest antiproliferative activity and induces apoptosis through caspase‐3 activation and PARP1 cleavage. In this study, three novel benzimidazolium derivatives (2a–c) bearing 4‐fluoro, 3‐chloro,
Gulay Dilek, Senem Akkoc
wiley   +1 more source

Dan Hammett: teapot/ceramics(3) [PDF]

, 2017
ARTIST: Dan Hammett (UD Professor) MATERIAL: ceramics DIMENSIONS: COLLECTION: UDC CATALOG#: UDC.3002.5 LOCATION: Counselor’s office (confirm) PROVENANCE: University of Dallas, 2017From http://www.danhammettceramics.com/: I have been privileged in ...
Hammett, Dan
core  

Outer‐Sphere Tuning of Synthetic Iron–Sulfur Clusters Within Nanoscale Cage Frameworks

Small, Volume 22, Issue 49, 1 September 2026.
Noncovalent encapsulation of a synthetic iron–sulfur cluster within hydrophobic, naphthalenediimide (NDI)‐paneled cages is shown to lead to dramatic changes in the electronic structure and covalency of the Fe─S core. ABSTRACT As atomic‐scale archetypes for multi‐electron transfer, iron–sulfur clusters are compelling candidates for the design of redox ...
Rupal Baliyan, Shelby T. Davis, Jan‐Niklas Boyn, Gwendolyn A. Bailey   +3 more
wiley   +1 more source

Dual‐Substrate Synergistic Photocatalysis: Exogenous Reagent‐Free Co‐Removal of Phenol and Cr(VI) via Electron‐Donor‐Mediated Redox Coupling over Modified Carbon Nitride

Advanced Science, Volume 13, Issue 46, 17 August 2026.
An exogenous reagent‐free dual‐substrate strategy harnesses phenol as an intrinsic electron donor to drive synchronous phenol degradation and Cr(VI) reduction over modified carbon nitride. π–π stacking and hydrogen bonding direct electron transfer to the catalyst, enriching photogenerated electrons and accelerating Cr(VI) reduction 6.4‐fold. This waste‐
Xiaoman Zhang, Qiyu Wang, Xiaodan Liu, Shuqi Wan, Cuiwei Du, Qilu Li, Chongfei Yu, Shuying Dong, Xianfa Su, Chun Hu   +9 more
wiley   +1 more source

Extending the Hammett correlation to mechanochemical reactions

, 2023
Using Raman in situ monitoring and mechanochemistry-specific kinetic analysis, we find a correlation between the reaction probability and the Hammett constants in a model mechanochemical reaction of imine formation, indicating that the body of knowledge ...
Carta M., Halasz I., Delogu F., Vugrin L., Maria Carta, Leonarda Vugrin, Ivan Halasz, Francesco Delogu   +7 more
core   +1 more source