Results 161 to 170 of about 137,993 (255)

Artificial Intelligence‐Assisted Workflow for Transmission Electron Microscopy: From Data Analysis Automation to Materials Knowledge Unveiling

Advanced Materials, EarlyView.
AI‐Assisted Workflow for (Scanning) Transmission Electron Microscopy: From Data Analysis Automation to Materials Knowledge Unveiling. Abstract (Scanning) transmission electron microscopy ((S)TEM) has significantly advanced materials science but faces challenges in correlating precise atomic structure information with the functional properties of ...
Marc Botifoll, Ivan Pinto‐Huguet, Enzo Rotunno, Thomas Galvani, Catalina Coll, Payam Habibzadeh Kavkani, Maria Chiara Spadaro, Yann‐Michel Niquet, Martin Børstad Eriksen, Sara Martí‐Sánchez, Georgios Katsaros, Giordano Scappucci, Peter Krogstrup, Giovanni Isella, Andreu Cabot, Gonzalo Merino, Pablo Ordejón, Stephan Roche, Vincenzo Grillo, Jordi Arbiol   +19 more
wiley   +1 more source

Advantages of two quantum programming platforms in quantum computing and quantum chemistry. [PDF]

J Cheminform
Wang PH, Wu WY, Lee CY, Hong JC, Tseng YJ.   +4 more
europepmc   +1 more source

Stepwise On‐Surface Synthesis and Transformations of Two‐Dimensional Covalent Organic Frameworks by Controlled Thermal Stimuli

Advanced Materials, EarlyView.
The seminal transformation of a 2D‐COF (SURFCOF‐IMDEA1) into a 2D porous COF (SURFCOF‐IMDEA2) on Au(111) by a sequential C‐C coupling and ladderization triggered by thermal annealing steps at increasing temperatures is reported. Abstract The development of covalent organic frameworks (COFs) is currently a primary objective in materials science, taking ...
Ana Barragán, Elena Pérez‐Elvira, Diego J. Vicent, Marco Lozano, Diego Soler‐Polo, Koen Lauwaet, José M. Gallego, Rodolfo Miranda, José I. Urgel, Pavel Jelínek, Nazario Martín, David Écija   +11 more
wiley   +1 more source

ThermoPred: AI-Enhanced Quantum Chemistry Data Set and ML Toolkit for Thermochemical Properties of API-Like Compounds and Their Degradants. [PDF]

J Chem Inf Model
Santos DP, Dias-Silva JR, Júnior LHKQ, de Oliveira HCB.   +3 more
europepmc   +1 more source

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

α,β-Pipitzols and α,β-Isopipitzols from Natural Quinone Perezone: Quantum Chemistry, Docking, Chemoinformatic, and Pharmacological Studies. [PDF]

Molecules
Rivera Espejel AL, Martínez J, Fuentes Cid CW, Macías Pérez ME, Hernández Rodríguez M, Fajardo De La Rosa A, Miranda Ruvalcaba R, Nicolás-Vázquez MI.   +7 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

Transfer-Learning Deep Raman Models Using Semiempirical Quantum Chemistry. [PDF]

J Chem Inf Model
Kamran J, Hniopek J, Bocklitz T.
europepmc   +1 more source

Role of Liquid Composition in the Transient Liquid Assisted Growth of Superconducting YBa2Cu3O7‐δ Films

Advanced Materials, EarlyView.
The Y supersaturation in the [Ba‐Cu(I/II)‐O] transient liquid composition is the driving force toward YBCO nucleation and growth in TLAG. Tuning the initial (Ba:Cu) molar ratio in the ink composition determines the YBCO epitaxial nucleation through supersaturation control.
Lavinia Saltarelli, Diana García, Laia Soler, Elzbieta Pach, Kapil Gupta, Daniel Sanchez‐Rodriguez, Jordi Aguilar, Víctor Fuentes, Eduardo Solano, Cristian Mocuta, Jordi Farjas, Xavier Obradors, Teresa Puig   +12 more
wiley   +1 more source

Q-GEM: Quantum Chemistry Knowledge Fusion Geometry-Enhanced Molecular Representation for Property Prediction. [PDF]

Adv Sci (Weinh)
Yang Z, Wang L, Huang T, Wang Y, Gao M, Hou T, Ding J, Xiao J.   +7 more
europepmc   +1 more source