Results 191 to 200 of about 24,900 (287)

7th German Conference on Chemoinformatics: 25 CIC-Workshop : Goslar, Germany, 6 - 8 November 2011 ; meeting abstracts / Edited by Frank Oellien, Uli Fechner and Thomas Engel [PDF]

, 2012
Engel, Thomas, Fechner, Uli, Oellien, Frank   +2 more
core  

Mixed‐Metal Promotion in a Manganese‐Molybdenum Oxynitride as Catalyst to Integrate C─C and C─N Coupling Reactions for the Direct Synthesis of Acetonitrile from Syngas and Ammonia

Advanced Materials, EarlyView.
Transition metal oxy/carbo‐nitrides show great promise as catalysts for sustainable processes. A Mn‐Mo mixed‐metal oxynitride attains remarkable performance for the direct synthesis of acetonitrile, an important commodity chemical, via sequential C─N and C─C coupling from syngas (C1) and ammonia (N1) feedstocks.
M. Elena Martínez‐Monje, Wilson Henao, Tania Rodenas, Patricia Concepción, Virginia Pérez Dieste, Alexander Missyul, Giovanni Agostini, Gonzalo Prieto   +7 more
wiley   +1 more source

Machine learning-driven prediction of ultrafast spin relaxation in metal halide perovskites for spintronic applications. [PDF]

Chem Sci
Li J, Chen M, Wang P, Li X, Huang Y, Ding K, Mao L, Xiang XD, Chen X.   +8 more
europepmc   +1 more source

Engineered Protein‐Based Ionic Conductors for Sustainable Energy Storage Applications

Advanced Materials, EarlyView.
Rational incorporation of charged residues into an engineered, self‐assembling protein scaffold yields solid‐state protein films with outstanding ionic conductivity. Salt‐doping further enhances conductivity, an effect amplified in the engineered variants. These properties enable the material integration into an efficient supercapacitor.
Juan David Cortés‐Ossa, Paolo Blesio, Marcial Fernandez‐Castro, Lisa Almonte, Maxence Fernandez, Mantas Liutkus, Perumal Pandurangan, Carlos Sabater, Aitor Villaverde, Manuel Melle‐Franco, Nurit Ashkenasy, Felipe Jiménez‐Ángeles, M. Carmen Morant‐Miñana, M. Reyes Calvo, Aitziber L. Cortajarena   +14 more
wiley   +1 more source

Dimensionality reduction of COSMO-RS molecular descriptor using functional principal component analysis (FPCA) for organic solvent mapping. [PDF]

RSC Adv
Ramirez Cardenas LE, Ouaret R, Gerbaud V, Rodriguez Donis I, Thiebaud-Roux S.   +4 more
europepmc   +1 more source

Bacteria‐Responsive Nanostructured Drug Delivery Systems for Targeted Antimicrobial Therapy

Advanced Materials, EarlyView.
Bacteria‐responsive nanocarriers are designed to release antimicrobials only in the presence of infection‐specific cues. This selective activation ensures drug release precisely at the site of infection, avoiding premature or indiscriminate release, and enhancing efficacy.
Guillermo Landa, Gracia Mendoza, Silvia Irusta, Manuel Arruebo   +3 more
wiley   +1 more source

Machine Learned Fock Matrix. [PDF]

JACS Au
Liu H, Guan S, Wang Z, Zhou Z, Qu Z, Liu W.   +5 more
europepmc   +1 more source

FLUFF-BALL, a Fuzzy Superposition and QSAR Technique - Towards an Automated Computational Detection of Biologically Active Compounds Using Multivariate Methods (FLUFF-BALL, sumea superpositio ja QSAR-menetelmä - Tavoitteena bioaktiivisten molekyylien automaattinen tietokoneavusteinen tunnistaminen hyödyntäen monimuuttujamenetelmiä) [PDF]

Korhonen, Samuli-Petrus
core  

Counterintuitive Fluorescence Blue Shift in Symmetry Breaking Dicationic Bis(indolium) with Two‐Photon Absorption Properties for NIR Living Cell Imaging

Advanced Materials, EarlyView.
Highly water‐soluble dicationic bis(indolium) dyes have been prepared, showing excellent two‐photon absorption and light emission. Their fluorescence behavior discloses an unusual increasing blue shift with increasing solvent polarity, which, in parallel, is beneficial for enhanced detection in biological media.
Carlos Benitez‐Martin, Jose M. Marin‐Beloqui, Juan T. López Navarrete, Juan Casado, Francisco Najera, Ezequiel Perez‐Inestrosa   +5 more
wiley   +1 more source

Virtual screening of compounds for the development of thyroid hormone analogues for potential application in cardiac regeneration. [PDF]

J Comput Aided Mol Des
de Oliveira Filho JA, Chaves EJF, Pascutti PG, de Morais Gomes ER.   +3 more
europepmc   +1 more source