Results 131 to 140 of about 4,458,384 (285)

Quantum chemistry in QSAR : quantum chemical descriptors: use, benefits and drawbacks

, 2009
The elucidation of a set of chemical/physical properties modulating the relationship between the chemical structure and the pharmacological activity or other properties is of great interest to the industry.
Van Damme, Sofie
core  

Molecular Bridges for 2D Nanomaterials

Advanced Functional Materials, EarlyView.
Molecular cross‐linking provides a versatile strategy to engineer interfaces in 2D materials. By tuning the linker backbone, binding mode, and interflake spacing, molecular bridges can regulate charge transport, mechanical integrity, chemical functionality, and processing.
Yudhajit Bhattacharjee, Kevin Synnatschke, Andreas Fery, Hendrik Schlicke   +3 more
wiley   +1 more source

Probing the solvation and activity behavior of acrylate- based monomers for potential dental polymer applications: DFT and molecular simulation approach

Results in Chemistry
This study aimed to predict key physicochemical properties of unreacted dental monomers that leach from composite restorations into the oral environment.
Ghazal Jabalameli, Sepideh Ketabi
doaj   +1 more source

Estimation of Heat Capacity of Ionic Liquids Using S sigma-profile Molecular Descriptors

, 2015
In order to estimate the heat capacity of ionic liquids (ILs), statistical models have been proposed using the quantum-chemical based charge distribution area (S sigma-profile) as the molecular descriptors for two different mathematical algorithms ...
Zhang, Xiangping, Zhao, Yongsheng, Raja Muhammad Afzal (1449784), Shaojuan Zeng (1365342), Ying Huang (53474), Yongsheng Zhao (1427761), Huang, Ying, Zeng, Shaojuan, Afzal, Raja Muhammad, Xiangping Zhang (1365345)   +9 more
core   +1 more source

Selenium‐Integrated Cyanine Dye With Enhanced Photophysical Properties for Optoacoustic‐Guided Cancer Imaging and Therapy

Advanced Functional Materials, EarlyView.
This study introduces selenium‐integrated cyanine dye (Se‐Cyn), with superior photostability, absorption, and photothermal efficiency, outperforming ICG in NIR window. Its nanoparticle form remains stable in water, accumulates in tumors, and enables strong optoacoustic imaging and effective phototherapy outcomes.
Divyesh Shelar, Snehal Salunkhe, Tony Fröhlich, Uwe Klemm, Pia Anzenhofer, Birgit Rathkolb, Martin Hrabě de Angelis, Oliver Plettenburg, Michael Sattler, Sudesh T. Manjare, Vipul Gujrati, Vasilis Ntziachristos   +11 more
wiley   +1 more source

Molecular representations of quantum circuits for quantum machine learning

Machine Learning: Science and Technology
We establish an isomorphism between quantum circuits (QCs) and a subspace of polyatomic molecules, which suggests that molecules can be used as descriptors of QCs for quantum machine learning.
Elham Torabian, Roman V Krems
doaj   +1 more source

Modulation of Surface‐Associated Transport in (Bi1‐xSbx)2Te3 via Battery‐ Inspired Solid‐State Iontronic Gating

Advanced Functional Materials, EarlyView.
Iontronic gating in a battery‐inspired device modulates the relative weight of surface‐associated and bulk‐like transport fingerprints in (Bi1‐xSbx)2Te3, resulting in phenomenological valve‐like transport behavior. The strongest WAL‐associated coherent transport signatures emerge near the transport‐defined carrier compensation regime at ultra‐low gate ...
Gabriel Vinicius de Oliveira Silva, Reza Asadi, He Ren, Rabiul Islam, Jagadeesh Moodera, Guo‐Xing Miao   +5 more
wiley   +1 more source

Scalable Fabrication of Thermally Reconfigurable Ge Metasurfaces Using Stencil Lithography for Mid‐Infrared Molecular Fingerprinting

Advanced Functional Materials, EarlyView.
Scalable stencil lithography enables resist‐free fabrication of high‐index Ge metasurfaces for mid‐infrared molecular fingerprinting. Reversible thermo‐optic tuning provides post‐fabrication spectral control for precise resonance–vibration mode alignment, enabling enhanced molecular fingerprinting of microplastic particles.
Shovasis Kumar Biswas, Samir Rosas, Wihan Adi, Aidana Beisenova, Vaishakh Unnikrishnan, Furkan Kuruoglu, Filiz Yesilkoy   +6 more
wiley   +1 more source

Rational Control of Antibody Orientation for Enhancing Sensitivity and Specificity in Lateral Flow Immunoassays With Clinical Validation

Advanced Healthcare Materials, EarlyView.
Systematic investigation of antibody orientation strategies in lateral flow immunoassays reveals that a para‐substituted (aminomethyl)phenylboronic acid mediated probe (P‐6) combined with a biotin‐streptavidin test‐line modification achieves a synergistic 14‐ to 19‐fold sensitivity gain over conventional conjugation. Furthermore, multiplexed detection,
Pin‐Hao Wang, Shunmuga Nathan Shunmuga Nainar, Bing‐Han Zhuang, Shun‐Mao Yang, Hong‐Cheu Lin, Yang‐Hsiang Chan   +5 more
wiley   +1 more source

Anti‐Inflammatory and Neuroactive Effects of Polymer‐Coated Iron Oxide Nanoparticles Functionalized With Interleukin 4 for Spinal Cord Injury

Advanced Healthcare Materials, EarlyView.
Polymer‐coated IONPs functionalized with IL‐4 display respective neuroactive and anti‐inflammatory actions on neural progenitor cells and macrophages/microglia in vitro. When examined chronically in a rat experimental model of spinal cord injury, rGO scaffolds carrying these nanosystems adequately integrate into the lesion, significantly reduce ...
Julia Martínez‐Ramírez, Paloma Lozano‐Picazo, María de Lamo‐Atencia, Andrea Ferreras, Esther Benayas‐Martín, Elena Fernández‐López, Marina Sánchez‐Petidier, Verónica Barranco‐Maresca, Víctor Caz, Anne des Rieux, Juliana M. Rosa, María del Puerto Morales, María C. Serrano   +12 more
wiley   +1 more source