Results 61 to 70 of about 16,319 (283)

MULTILAYER Mg/NbO NANOSTRUCTURES [PDF]

, 2017
Multilayer (Mg/NbO)82 nanostructure has been obtained by ion-beam sputtering of two targets and subsequent deposition on the rotating substrate. Thickness of each layer in the obtained structure as well as resistivity dependence on the bilayer thickness ...
Семененко, К. И., Стогней, О. В., Sitnikov, A. V., Ситников, А. В., Semenenko, K. I., Смирнов, А. Н., Stognei, O. V., Smirnov, A. N.   +7 more
core  

The Preparatory (Anti)Bonding Character of Molecular Orbitals

Advanced Science, EarlyView.
Herein, a concept to qualitatively predict changes in bond dissociation energies upon reduction or oxidation of molecular compounds is introduced. Changing the population of so‐called preparatory molecular orbitals influences how molecular fragments are relaxing after bond cleavage, which is shown for isolated organometallic aluminum compounds as well ...
Jonas O. Wenzel, Johannes Werner, Pascal Weisenburger, Joachim Podlech, Ralf Köppe, Ingo Krossing, Dieter Fenske, Andreas Reiß, Claus Feldmann, Israel Fernández, Frank Breher   +10 more
wiley   +1 more source

Deprotonation and Alkylation of Weakly Acidic C(sp3)─H Bonds Through In Situ Generation of a Strong Hydride Base From 1,1,3,3‐Tetramethyldisiloxane and Potassium tert‐Butoxide

Angewandte Chemie, EarlyView.
The use of 1,1,3,3‐tetramethyldisiloxane (TMDSO) and potassium tert‐butoxide enables direct alkylation of weakly acidic carbon–hydrogen bonds with alkyl halides. Experimental and computational studies support the formation of a substrate‐associated hydride‐like base, providing a single‐step alternative to the classical deprotonation and electrophile ...
Piers St. Onge, Brandon White, Han Yao, Travis Dudding, Stephen G. Newman   +4 more
wiley   +2 more sources

Um Estudo Químico-quântico da Covalência Intermolecular em Sistemas Estabilizados por Ligações de Hidrogênio π∙∙∙H e N∙∙∙H: Cálculos DFT, ChelpG, NBO e QTAIM

Orbital: The Electronic Journal of Chemistry, 2016
In this work, density functional calculations at BHandHLYP/6-311++G(d,p) theoretical level of structural parameters, electronic properties and vibration modes of the C2H2∙∙∙HCN∙∙∙HF and C2H4∙∙∙HCN∙∙∙HF T-shaped hydrogen complexes is presented. As is well-
Danilo Guimarães do Rego, Boaz Galdino de Oliveira   +1 more
doaj   +1 more source

Phase‐Dependent Oxygen Defect Energetics in Epitaxial NbN/AlN/NbN Films

Advanced Science, EarlyView.
Phase dependent oxygen defect energetics in epitaxial δ‐NbN/AlN/δ‐NbN and β‐Nb2N/AlN/β‐Nb2N trilayers. Atomic‐scale analysis and first‐principles calculations reveal distinct oxygen incorporation pathways across NbN polymorphs. Layer resolved defect formation energies show that O is energetically more favorable within δ‐NbN electrodes, whereas in β ...
Prachi Garg, Kedarsh Kaushik, Danqing Wang, Naomi Pieczulewski, Anand Ithepalli, John Wright, Debdeep Jena, David A. Muller, Hong X. Tang, Cyrus Dreyer, Baishakhi Mazumder   +10 more
wiley   +1 more source

Metal–Metal Cooperative C─F and S─F Bond Cleavage by Low‐Valent Tetracobalt Clusters and Water‐Assisted Fluoroarene Hydrodefluorination

Angewandte Chemie, EarlyView.
Self‐assembled tetrahedral CoI4 clusters supported by simple bipyridine‐based ligands undergo core rearrangement to cleave S─F and C(sp2)─F bond, forming fluoride‐bridged tetracobalt(II)‐oxo clusters, while exposure of cobalt(I) clusters to molecular oxygen yields cubane‐type cobalt(III) oxo clusters.
Hoan M. Dinh, Pavan K. Vardhanapu, Robert R. Fayzullin, Eugene Khaskin, Julia R. Khusnutdinova   +4 more
wiley   +2 more sources

Robots and Minimal, Physics‐Informed Features: A Hybrid Framework for Enzyme Catalysis

Advanced Science, EarlyView.
Robotic experimentation and physics‐informed machine learning combine to predict enzyme substrate scope. With a handful of interpretable features derived from docking and quantum mechanics calculations, our model rivals descriptor‐heavy AI approaches and extrapolates to unseen substrates and enzyme classes.
Natalia Onishchenko, Eric S. Larsen, Govind Paneru, Kisung Lee, Diana V. Kolygina, Yankai Jia, Elizabeth Maria Clarissa, Wai‐Shing Wong, Bartosz A. Grzybowski   +8 more
wiley   +1 more source

Molecular docking of daunorubicin and etoposide drugs against Leishmania donovani: A theoretical study

Journal of Vector Borne Diseases
Background & objectives: The human blood parasite Leishmania donovani causes visceral leishmaniasis or grayish discoloration of the skin (black fever/kala-azar). Antitumor drugs such as daunorubicin and etoposide can help to treat such diseases.
Afnan Mohammed Shakoori, Fatemah Alhakami, Ghadir Sindi, Areej Yahya Alyahyawi, Rasha Abdullah Alhazzaa   +4 more
doaj   +1 more source

Usefulness of nBos d 4, 5 and nBos d 8 Specific IgE Antibodies in Cow's Milk Allergic Children [PDF]

Allergy, Asthma & Immunology Research, 2014
The aim of study was to assess the value of recombinants in predicting the degree of symptoms in children with and without anaphylaxis to cow's milk.The study included 79 children (70±40 months) referred to the Allergological Unit of the Pediatric Department between the years 2008-2012.
CINGOLANI, ANNA, Di Pillo S, Cerasa M, RAPINO, DANIELE, Consilvio NP, ATTANASI, MARINA, SCAPARROTTA, ALESSANDRA, MARCOVECCHIO, Maria Loredana, MOHN, Angelika Anna, CHIARELLI, Francesco   +9 more
openaire   +3 more sources

Artificial Intelligence for Advanced Functional Materials: Progress and Emerging Frontiers

Advanced Intelligent Systems, EarlyView.
Artificial intelligence is transforming the discovery of functional materials by linking synthesis, characterization, simulation, and design in unified workflows. Advances in machine learning, autonomous experimentation, and foundation models are accelerating innovation across energy, electronics, and biomedicine, while revealing new frontiers for ...
Cristiano Malica, Kostya S. Novoselov, Seongmin Kim, Yousung Jung, Silvana Botti, Miguel A. L. Marques, Tigany Zarrouk, Miguel A. Caro, Sanggyu Chong, Michele Ceriotti, Marivi Fernandez‐Serra, Sara Navarro‐Rodriguez, Aakash Ashok Naik, Janine George, Ömer Hasan Omar, Victor Trinquet, Gian‐Marco Rignanese, Andrey Ustyuzhanin, Sonia Conesa‐Boj, Juan Rojo, Minh‐Tuan Dau, Simon M.‐M. Dubois, Jean‐Christophe Charlier, Jose H. Garcia, Romain Gautier, Rachid Laref, Junfeng Qiao, Giovanni Pizzi, Nicola Marzari, Camilla Coletti, Antonio Rossi, Jan‐Lucas Uslu, Chiara Zanardi, Vincenzo Palermo, Wide Hogenhout, Natalia Konchakova, Peter Klein, Tejs Vegge, Stephan Roche   +38 more
wiley   +1 more source