Results 71 to 80 of about 51,216 (341)

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

open access: yesOrbital: 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   +1 more
doaj   +1 more source

Machine Learning‐Enhanced Analysis of Exosomal Surface Sialic Acid Using Surface‐Enhanced Raman Spectroscopy for Ovarian Cancer Diagnosis and Therapeutic Monitoring

open access: yesAdvanced Science, EarlyView.
Machine learning‐assisted surface‐enhanced Raman spectroscopy analysis of exosomal sialic acid for ovarian cancer diagnosis, as well as independent monitoring of exosomal sialic acid expression levels across different treatment periods, reveals a potential correlation with treatment response.
Lili Cong   +6 more
wiley   +1 more source

Triboelectric Tactile Transducers for Neuromorphic Sensing and Synaptic Emulation: Materials, Architectures, and Interfaces

open access: yesAdvanced Energy and Sustainability Research, EarlyView.
Triboelectric nanogenerators are vital for sustainable energy in future technologies such as wearables, implants, AI, ML, sensors and medical systems. This review highlights improved TENG neuromorphic devices with higher energy output, better stability, reduced power demands, scalable designs and lower costs.
Ruthran Rameshkumar   +2 more
wiley   +1 more source

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

open access: yesJournal 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   +4 more
doaj   +1 more source

Computational Experiments Probing the Adaptability of the [NCCH<sub>2</sub>]<sup>-</sup> Electronic Structure to Various Bonding Environments. [PDF]

open access: yesChemphyschem
Metalated nitriles are organometallic chameleons in solution, existing as a structural duality of N‐ and C‐metalated species exhibiting specific reactivities. With density functional theory (DFT) calculations and natural bond orbital analyses, it is explored how the metal nature (Li, Na, K, Cs, Cu(I)) and the chemical environment (ligand, solvation ...
Rio J, Brière JF, Gérard H.
europepmc   +2 more sources

A continuous Flaring- to Normal-branch transition in Sco X-1

open access: yes, 2005
We report the first resolved rapid transition from a Flaring Branch Oscillation to a Normal Branch Oscillation in the RXTE data of the Z source Sco X-1.
Alpar   +17 more
core   +1 more source

Exploring Resistive Switching in Novel Amorphous Phosphate Glasses for Next‐Generation Memory Applications

open access: yesAdvanced Intelligent Systems, EarlyView.
This study explores amorphous phosphate semiconductor glass for resistive random access memory (RRAM) applications. The nanodevices exhibit distinct resistive switching via trap‐assisted tunneling, space‐charge‐limited current, and Ohmic transport.
Hong‐Lin Lu   +2 more
wiley   +1 more source

Structural properties of a calcium aluminosilicate glass from molecular-dynamics simulations: A finite size effects study

open access: yes, 2004
We study a calcium aluminosilicate glass of composition (SiO$_2$)$_{0.67}$-(Al$_2$O$_3$)$_{0.12}$-(CaO)$_{0.21}$ by means of molecular-dynamics (MD) simulations, using a potential made of two-body and three-body interactions.
Angeli F.   +9 more
core   +1 more source

Stabilization of a Two-Coordinate [GeCl]+ Cation by Simultaneous σ and π Donation from a Monodentate Carbodiphosphorane [PDF]

open access: yes, 2013
Give me four: The synthesis, structure, and reactivity of [GeCl]+ and [SnCl]+ cations bearing a carbodiphosphorane as ancillary ligand are presented. In the Ge compound, simultaneous σ and π donation from the carbodiphosphorane to Ge is observed (see ...
Alcarazo, M.   +3 more
core   +2 more sources

Nonplanar Atomic Layer Deposition (ALD)‐Niobium Oxide (NbOx) Neurons for Oscillatory Neural Network Applications

open access: yesAdvanced Intelligent Systems, EarlyView.
This article presents a nonplanar niobium oxide (NbOx) neuron device fabricated using an atomic layer deposition (ALD) method for use in oscillatory neural networks (ONNs). Potentially, such nonplanar geometry allows for high‐density arrays. The desired threshold switching (TS) characteristics are achieved through an interfacial method using a thin ...
Jaehyun Moon   +6 more
wiley   +1 more source

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