Results 41 to 50 of about 535,188 (168)
Chemistry – A European Journal, EarlyView.Understanding aromaticity has evolved from benzene‐centric concepts to a broad multidimensional framework spanning organic, inorganic, and excited‐state systems. This review highlights ambiguities between magnetic, electronic, geometric, and energetic descriptors, emphasizing the need for unified, multi‐criteria approaches.
Sílvia Escayola +2 more
wiley +1 more source
ChemistryEuropeHerein, we describe the trifluoro‐ and difluoroethoxylation of C(sp2)‐H bonds using nickel(II) complexes incorporating a model macrocyclic arene substrate.
Lorena Capdevila +5 more
doaj +1 more source
European Journal of Organic Chemistry, EarlyView.Replacing precious‐metal hydrogenation catalysts with sustainable iron systems is becoming a central challenge in catalysis. This predictive computational study reveals how rational redesign of Knölker‐type iron complexes dramatically enhances catalytic performance.
Carles Alcaide +6 more
wiley +1 more source
The Chemical Record, EarlyView.This Personal Account discusses how molecular simulations help uncover motion, shuttling mechanisms, and kinetics in mechanically interlocked molecules such as rotaxanes and catenanes. Mechanically interlocked molecules, such as rotaxanes and catenanes, display complex internal dynamics and reciprocal motions that are central to their use as artificial
Clara Sabrià +6 more
wiley +1 more source
DFT in catalysis: Complex equations for practical computing applications in chemistry
Digital Chemical EngineeringDensity Functional Theory (DFT) has become the cornerstone of modern computational catalysis, providing a practical balance between accuracy and efficiency in describing molecular structure, bonding, and reactivity.
Artur Brotons Rufes +2 more
doaj +1 more source
Assessment of a Computational Protocol for Predicting Co-59 NMR Chemical Shift
Magnetochemistry, 2023 In the present study, we benchmark computational protocols for predicting Co-59 NMR chemical shift. Quantum mechanical calculations based on density functional theory were used, in conjunction with our NMR-DKH basis sets for all atoms, including Co ...
Matheus G. R. Gomes +4 more
doaj +1 more source
ChemMedChem, Volume 21, Issue 19, 14 October 2026.Hit‐to‐lead optimization of morpholinephenylbenzamides reveals key structure–activity relationships against Trypanosoma cruzi and Leishmania infantum. Potency, selectivity, and ADME properties are differentially improved across the series, identifying compounds 20, 24, and 16 as complementary templates for the future design of dual antiparasitic leads.
Danilo Nascimento Farago +15 more
wiley +1 more source
Structural control over spin localization in triarylmethyls† [PDF]
RSC Advances, 2015 Triarylmethyls (TAMs) are a class of long-lived purely organic radicals discovered at the beginning of the twentieth century. The chemical versatility and high stability of TAMs have lead to their application in many fields of science and technology. All
Isaac Alcón, Stefan T. Bromley
doaj +1 more source
Análise da fluidodinâmica do prato perfurado de uma unidade piloto de destilação [PDF]
, 2012 Dissertação (mestrado) - Universidade Federal de Santa Catarina, Centro Tecnológico, Programa de Pós-Graduação em Engenharia Química, Florianópolis, 2009O processo de destilação é amplamente utilizado em refinarias de petróleo porém, a maioria dos ...
Teleken, Joel Gustavo
core
Minimum conditions for accurate modeling of urea production via co-electrolysis
Communications Chemistry, 2023 Co-electrolysis of carbon oxides and nitrogen oxides promise to simultaneously help restore the balance of the C and N cycles while producing valuable chemicals such as urea.
Ricardo Urrego-Ortiz +5 more
doaj +1 more source