Results 81 to 90 of about 2,093,219 (268)

Machine Learning Interatomic Potentials for Energy Materials: Architectures, Training Strategies, and Applications

Advanced Energy Materials, EarlyView.
Machine learning interatomic potentials bridge quantum accuracy and computational efficiency for materials discovery. Architectures from Gaussian process regression to equivariant graph neural networks, training strategies including active learning and foundation models, and applications in solid‐state electrolytes, batteries, electrocatalysts ...
In Kee Park, Saeed Pourasad, Jinhong Mun, Arunkumar Chitteth Rajan, Tae Hyeon Park, Anand Rohit, Mohammad Zafari, Tan‐Lien Pham, Eunjae Jung, Bonseung Koo, Miran Ha, Gi Beom Sim, Hyun Gyu Park, Won Woong Choi, Kwanghyeon Jo, Soohaeng Yoo Willow, David ChangMo Yang, Chang Woo Myung, Geunsik Lee, Kwang S. Kim   +19 more
wiley   +1 more source

Simple 3D printed stainless steel microreactors for online mass spectrometric analysis

Heliyon, 2019
A simple flow chemistry microreactor with an electrospray ionization tip for real time mass spectrometric reaction monitoring is introduced. The microreactor was fabricated by a laser-based additive manufacturing technique from acid-resistant stainless ...
Gianmario Scotti, Sofia M.E. Nilsson, Ville-Pekka Matilainen, Markus Haapala, Gustav Boije af Gennäs, Jari Yli-Kauhaluoma, Antti Salminen, Tapio Kotiaho   +7 more
doaj   +1 more source

Diels–Alder reactions of myrcene using intensified continuous-flow reactors

Beilstein Journal of Organic Chemistry, 2017
This work describes the Diels–Alder reaction of the naturally occurring substituted butadiene, myrcene, with a range of different naturally occurring and synthetic dienophiles.
Christian H. Hornung, Miguel Á. Álvarez-Diéguez, Thomas M. Kohl, John Tsanaktsidis   +3 more
doaj   +1 more source

Towards the total synthesis of vinigrol [PDF]

, 2006
Virigrol is a unique tricyclic diterpene containing the unprecedented decahydro-1, 5- butanonapathalene framework and with these unusual structural features it also has varied biological activity, making it a challenging synthetic target. Despite various
Johnstone, Lisa
core  

Growth of Fullerene Fragments Using the Diels-Alder Cycloaddition Reaction: First Step towards a C60 Synthesis by Dimerization

Molecules, 2013
Density Functional Theory has been used to model the Diels-Alder reactions of the fullerene fragments triindenetriphenilene and pentacyclopentacorannulene with ethylene and 1,3-butadiene.
Julio A. Alonso, Martha Mojica, Francisco Méndez   +2 more
doaj   +1 more source

Reactivity of substituted 4-Pyridones in normal and inverse demand Diels-Alder cycloaddition [PDF]

, 2009
The synthesis of the decahydroquinoline ring system has been explored extensively due to its appearance within many biologically active natural alkaloids. New compounds containing such a moiety are being discovered on an ongoing basis.
NC DOCKS at The University of North Carolina Wilmington, MacNevin, Christopher J.   +1 more
core  

Enantio- and Periselective Nitroalkene Diels-Alder Reactions Catalyzed by Helical-Chiral Hydrogen Bond Donor Catalysts

Molecules, 2013
Helical-chiral double hydrogen bond donor catalysts promote the nitroalkene Diels-Alder reaction in an enantio- and periselective manner. This represents the first asymmetric catalytic nitroalkene Diels-Alder reaction via LUMO-lowering catalysis. To gain
Zhili Peng, Maurice J. Narcis, Norito Takenaka   +2 more
doaj   +1 more source

How Lewis Acids Catalyze Diels–Alder Reactions [PDF]

, 2020
The Lewis acid(LA)-catalyzed Diels–Alder reaction between isoprene and methyl acrylate was investigated quantum chemically using a combined density functional theory and coupled-cluster theory approach.
Israel Fernández, Pascal Vermeeren, Bickelhaupt, F.M., Fernández, Israel, Bickelhaupt, Matthias, Bickelhaupt, F. Matthias, Trevor A. Hamlin, Vermeeren, Pascal; id_orcid, Hamlin, Trevor, Fernández López, Israel, Hamlin, Trevor A.; id_orcid, Fernandez, I., F. Matthias Bickelhaupt, Vermeeren, Pascal, Hamlin, Trevor A.   +14 more
core   +1 more source

Estudos sobre o uso do NbCl5 como ácido de Lewis em reações de Povarov

Orbital: The Electronic Journal of Chemistry, 2011
RESUMO: O objetivo deste trabalho foi investigar o uso de NbCl5 como ácido de Lewis em reações de cicloadição (Reação Aza-Diels-Alder (Povarov)) entre bases de Schiff e éteres enólicos.
Luiz Carlos Silva-Filho, Mayara Frenhe
doaj   +1 more source

A mechanistic study of the Diels-Alder reaction of isoprene with some substitutes benzalmalononitriles

, 1980
This work was a kinetic study of the Diels-Alder reaction of isoprene with variously substituted benzalmalononitriles. Application of the Hammett equation, a linear free energy relationship, to the kinetic rate data yielded a value of 1.31 for rho.
Copp, James D.
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