Results 31 to 40 of about 12,990 (265)

DFT/TD-DFT computational study of the tetrathiafulvalene-1,3-benzothiazole molecule to highlight its structural, electronic, vibrational and non-linear optical properties

Comptes Rendus. Chimie, 2020
In this work, we report a computational study of the molecular structure and vibrational spectral analyses of tetrathiafulvalene-1,3-benzothiazole at the DFT level by using the B3LYP method and the 6-31G** basis set. The optimized structure is consistent
Midoune, Assia, Messaoudi, Abdelatif
doaj   +1 more source

Charging-induced asymmetry in molecular conductors

Physical Review B, 2004
We investigate the origin of asymmetry in various measured current-voltage (I-V) characteristics of molecules with no inherent spatial asymmetry, with particular focus on a recent break junction measurement. We argue that such asymmetry arises due to unequal coupling with the contacts and a consequent difference in charging effects, which can only be ...
Polizzi, Eric, Datta, S., Ghosh, A., Paullson, M., Zahhid, f.   +4 more
openaire   +5 more sources

A triad molecular conductor: simultaneous control of charge and molecular arrangements

Chemical Communications, 2023
Molecular and charge arrangements in the solid state were controlled by a new building block: a triad molecule.
Naoya Kinoshita, Atsuya Maruyama, Takashi Shirahata, Toshio Naito, Yohji Misaki   +4 more
openaire   +2 more sources

Oral S2-Ag85 DNA Vaccine Activated Intestinal Cell dsDNA and RNA Sensors to Promote the Presentation of Intestinal Antigen

Journal of Immunology Research, 2022
Objective. To explore the molecular mechanism by which oral S2-Ag85DNA vaccines present intestinal antigens. The oral S2-Ag85 vaccine has been shown to protect the human body and effectively improve the titration of the vaccine by acting on intestinal ...
Dang Sheng, Sui Xin, Wu Dongxing, Wen Shubo, Song Yang, Chen Zeliang, Zhai Jingbo   +6 more
doaj   +1 more source

Accelerated strategy for fast ion conductor materials screening and optimal doping scheme exploration

Journal of Materiomics, 2022
Fast ion conductor materials screening based on high-throughput calculations involves enormous computing tasks. The process usually includes structural optimization, energy calculation, charge analysis and ionic migration performance estimation.
Yuqi Wang, Siyuan Wu, Wei Shao, Xiaorui Sun, Qiang Wang, Ruijuan Xiao, Hong Li   +6 more
doaj   +1 more source

European Standard Clinical Practice Guideline and EXPeRT Recommendations for the Diagnosis and Management of Gastroenteropancreatic Neuroendocrine Neoplasms in Children and Adolescents

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Pediatric gastroenteropancreatic neuroendocrine neoplasms (GEP‐NENs) are extremely rare and clinically heterogeneous. Management has largely been extrapolated from adult practice. This European Standard Clinical Practice Guideline (ESCP), developed by the EXPeRT network in collaboration with adult NEN experts, provides (adult) evidence ...
Michaela Kuhlen, Calogero Virgone, Antje Redlich, Michael Abele, Ricardo Lopez‐Almaraz, Tal Ben‐Ami, Ewa Bien, Gianni Bisogno, Maja Mazic Cesen, Andrea Ferrari, Malgorzata A. Krawczyk, Yves Reguerre, Dominik T. Schneider, Ines B. Brecht, Charlotte Rigaud, Bilgehan Yalcin, Rainer Claus, Christian Vokuhl, Constantin Lapa, Jörg Fuchs, Segolene Hescot, Thomas Walter, Julien Hadoux, Daniel Orbach   +23 more
wiley   +1 more source

A highly transparent and ultra-stretchable conductor with stable conductivity during large deformation

Nature Communications, 2019
To realize the potential of stretchable conductors for next-generation applications, the compatibility between the conductive and elastic material phases must be improved.
Zhouyue Lei, Peiyi Wu
doaj   +1 more source

QSAR Studies on Nitrobenzene Derivatives using Hyperpolarizability and Conductor like Screening model as Molecular Descriptors

Journal of the Turkish Chemical Society, Section A: Chemistry, 2022
Quantitative structure-activity relationship (QSAR) models were useful in understanding how chemical structure relates to the toxicology of chemicals. In the present study, we report quantum molecular descriptors using conductor like screening model (COs)
Ahmad NAZİB ALİAS, Zubainun MOHAMED ZABİDİ   +1 more
doaj   +1 more source

Central Nervous System Neuroblastoma, FOXR2‐Activated: A Pooled Analysis of Published Clinical Outcomes

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background Central nervous system (CNS) neuroblastoma, FOXR2‐activated, is a recently recognized entity in the WHO CNS5 classification, defined by activation of the FOXR2 transcription factor and unique histopathological features. This review synthesizes available literature and pooled clinical data, providing insight into demographics ...
Sudarshawn Damodharan, Mohamed S. Abdelbaki   +1 more
wiley   +1 more source

Multifunctional Chiral Three-Dimensional Phosphite Frameworks Showing Dielectric Anomaly and High Proton Conductivity

Frontiers in Chemistry, 2021
Chair 3D Co(II) phosphite frameworks have been prepared by the ionothermal method. It belongs to chiral space group P3221, and the whole framework can be topologically represented as a chiral 4-connected qtz net.
S. S. Yu, C. Y. Xu, X. Pan, X. Q. Pan, H. B. Duan, H. Zhang, H. Zhang   +6 more
doaj   +1 more source