Results 191 to 200 of about 40,391 (296)

Graph-Based Internal Coordinate Analysis for Transition State Characterization. [PDF]

J Chem Theory Comput
Goodfellow AS, Nguyen BN.
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

Fine-Tuning Directional Message Passing Neural Networks: Predicting Properties of Conjugated Organic Polymers with High Accuracy. [PDF]

Polymers (Basel)
Koskin IP, Petrosyan LS, Kazantsev MS.
europepmc   +1 more source

Global convergence in systems of differential equations arising from chemical reaction networks [PDF]

, 2013
Mierczynski, J., Banaji, Murad
core   +1 more source

Beyond Presumptions: Toward Mechanistic Clarity in Metal‐Free Carbon Catalysts for Electrochemical H2O2 Production via Data Science

Advanced Materials, EarlyView.
Metal‐free carbon catalysts enable the sustainable synthesis of hydrogen peroxide via two‐electron oxygen reduction; however, active site complexity continues to hinder reliable interpretation. This review critiques correlation‐based approaches and highlights the importance of orthogonal experimental designs, standardized catalyst passports ...
Dayu Zhu, Hsi‐wen Wu, Xiao Wang, Jie Zhang   +3 more
wiley   +1 more source

Machine Learning for Superconductor Discovery: From Data-Driven Insights to Accelerated Design. [PDF]

ACS Omega
Zhang J, Zhong C, Xiao C, Wu H, Kong W, Cai Z, He J, Chen H, Li J, Hu K, Lin X, Wang X, Leng X.   +12 more
europepmc   +1 more source

A graph-theoretic condition for irreducibility of a set of cone preserving matrices [PDF]

, 2013
Banaji, Murad, Burbanks, Andrew
core   +1 more source

Bioorthogonal Photoactivation of 2‐Nitrobenzyl Caged Doxorubicin Anticancer Prodrugs on Gold Nanostars

Advanced Materials, EarlyView.
Bioorthogonal chemistry was applied to intracellularly photoactivate Doxorubicin (Dox) using gold nanostars (AuNSt) and near‐infrared (NIR) light. Two prodrugs were used: one photoactivatable, masked with 2‐nitrobenzyl carbamate (proDox1) and another photolabile, masked with 2‐nitrobenzyl diol (proDox2), which was attached to the AuNSt surface.
Juan José Esteve‐Moreno, Andrea Escudero, Oscar Ferreira Silvestre, José Manuel Terrés, Mónica Gorbe, Eva Garrido, Carlos Renero‐Lecuna, Judith Langer, María Alfonso, Javier Ibañez, Félix Sancenón, Roberto Cao‐Milán, Luis M. Liz‐Marzán, Alba García‐Fernández, Andy Hernández‐Montoto, Ramón Martínez‐Máñez   +15 more
wiley   +1 more source

Machine learning approach to topological graph descriptors of graphene nanoribbons. [PDF]

Front Chem
Jyothish K, Roy S, Sekar Ponnusamy C, Gayathri KB, Vijay JS, Augustine T.   +5 more
europepmc   +1 more source

Water Permeates and Plasticizes Amorphous Carbon Dots: Unraveling the Inner Accessibility of the Nanoparticles by Glass Transition Studies

Advanced Materials, EarlyView.
The water permeability of amorphous carbon dots (CDs) is demonstrated by investigating their plasticization. Novel polyamide‐based and amorphous nanoparticles are synthesized by controlling their inner packing density. Water plasticization is evidenced by the decrease of the CDs glass transition temperature with increasing the hydration degree.
Elisa Sturabotti, Valerio Di Lisio, Lucia Cardo, Alessandro Camilli, Estela Moretón Alfonsín, Daniele Cangialosi, Amaia Iturrospe Ibarra, Arantxa Arbe, Maurizio Prato   +8 more
wiley   +1 more source