Results 51 to 60 of about 1,455 (136)

Local Quadrupole Ellipticity as Predictor of Anion‐Affinity in Nanographenes

Journal of Computational Chemistry, Volume 47, Issue 13, 15 May 2026.
Anion affinity in nanographenes arises from anion–π interactions in electron‐deficient regions and CH‐‐‐anion hydrogen bonds in electron‐rich domains. Quadrupole moments help describe these interactions but have limitations in polycyclic systems. A regression model based on local quadrupole ellipticity predicts binding energies, highlighting local ...
Omkar Charapale, Sergio Posada‐Pérez, Albert Poater, Miquel Solà   +3 more
wiley   +1 more source

Shortcut to Highly Fluorescent Perylene Derivatives: From Fluoranthene Fissure‐Coupling to Late‐Stage Aromatic Extension

ChemistryEurope
Access to extended perylene‐based nanographenes (NGs) is severely limited and involves tedious multi‐step synthetic procedures. Here a two‐step synthesis shortcut to highly soluble, bent, and extended perylene‐based NGs from a nonperylene aromatic ...
Lorena Capdevila, Judith Sala, Cristina Berga, Araceli de Aquino, Teodor Parella, Lluís Blancafort, Laura Rodríguez, Sílvia Simon, Xavi Ribas   +8 more
doaj   +1 more source

Strategic Functionalization of Benzylic C(sp3)H Bonds: Unlocking the Potential for Enantioselective δ‐Lactonization

Advanced Synthesis &Catalysis, Volume 368, Issue 9, 5 May 2026.
Recent advancements in bio‐inspired Mn‐catalyzed directed oxidations of carboxylic acids have provided promising pathways for the synthesis of a wide variety of chiral γ‐lactones. In our current study, however, we have established a catalytic route using 0.25 mol% of electron‐rich Mn‐catalyst Mn(dMMbpbp) that redirects the lactonization reaction to the
Angshuk Saha, Arnau Call, Daniel L. J. Broere, Robertus J. M. Klein Gebbink   +3 more
wiley   +1 more source

Economic potential of the oil palm (Elaeis guineensis Jacq)

Agronomía Mesoamericana, 2017
The objective of this research was to highlight the economic importance of the optimal use of products and byproducts of oil palm. In Colombia, productive crops per hectare can generate, over one year, an average of 3.14 tons of oil, and up to 21.68 t of
Juan Sierra Márquez, Lucellys Sierra Márquez, Jesus Olivero-Verbel   +2 more
doaj   +1 more source

ChemBang: Expanding the Chemical Space Around Small Molecules

Molecular Informatics, Volume 45, Issue 5, May 2026.
Schematic diagram of the underlying concepts behind ChemBang and the molecular generation process from a seed molecular structure by applying the three main categories of chemical transformations, namely, interchange of small substituents, replacement of ring systems, and scaffold enlargement by additional ring systems.
Diana Montes‐Grajales, Luca Menestrina, Ricard Garcia‐Serna, Jordi Mestres   +3 more
wiley   +1 more source

Predicting Pt-195 NMR Chemical Shift in Pt(II)-Sn(II) Complexes

Magnetochemistry
Platinum chemistry covers a wide range of applications, including homogeneous and heterogeneous catalysis as well as cancer therapy. Numerous Pt complexes have been synthesized and studied in recent years, with NMR spectroscopy serving as the primary ...
Milena A. Pereira, Larissa P. N. M. Pinto, Hélio F. Dos Santos, Diego F. S. Paschoal   +3 more
doaj   +1 more source

Discovery of [1,2,4]triazolo[1,5‐a]pyrimidine‐Imatinib Hybrids With Selective Cytotoxic Activity: A Mechanistically Divergent Series From Direct BCR‐ABL1 Inhibition

ChemMedChem, Volume 21, Issue 8, 28 April 2026.
Discovery of imatinib–triazolopyrimidine hybrids with selective cytotoxicity and a mechanism distinct from classical BCR‐ABL1 inhibition. This bioisosteric strategy introduces a novel compounds, paving the way for innovative antileukemic therapies with differentiated profiles.
Stefany Castro Bazan Moura, Andressa Paula de Oliveira, Joao de Mello Rezende Neto, Rafael Ferreira Dantas, Floriano Paes Silva‐Jr, Luiz Claudio Pimentel, Mayara Salles do Nascimento Carvalho, Debora Inacio Leite, Daiane Vitoria da Silva, Monica Macedo Bastos, Nubia Boechat   +10 more
wiley   +1 more source

Un laboratorio de silicio: química sin reactivos

Revista de Química, 2013
El Premio Nobel de Química de 2013 ha sido otorgado a A. Warshel, M. Levitt y M. Karplus debido al desarrollo de métodos híbridos de cálculo para química computacional.
Martín Benites Galbiati
doaj  

Intrinsic enzymatic properties modulate the self-propulsion of micromotors

Nature Communications, 2019
Self-propulsion of biocatalytic micro- and nanomotors is facilitated by enzymes converting substrates into products. Here, the authors show that intrinsic enzymatic properties such as conformational changes are crucial for the self-propulsion of silica ...
Xavier Arqué, Adrian Romero-Rivera, Ferran Feixas, Tania Patiño, Sílvia Osuna, Samuel Sánchez   +5 more
doaj   +1 more source

Classical QSAR and Docking Simulation of 4-Pyridone Derivatives for Their Antimalarial Activity

Molecules, 2018
In this work, the minimum energy structures of 22 4-pyridone derivatives have been optimized at Density Functional Theory level, and several quantum molecular, including electronic and thermodynamic descriptors, were computed for these substrates in ...
Máryury Flores-Sumoza, Jackson J. Alcázar, Edgar Márquez, José R. Mora, Jesús Lezama, Esneyder Puello   +5 more
doaj   +1 more source