Results 41 to 50 of about 8,649 (251)

Slight Truncation Changes in Iron Oxide Nanocubes Strongly Affect Their Magnetic Properties

Advanced Functional Materials, EarlyView.
Subtle variations in nanoparticle morphology can lead to significant changes in functional properties. An automated shape‐fitting method captures minor differences in corner truncation between iron oxide nanocubes of similar sizes synthesized under identical conditions, revealing pronounced disparities in their magnetic and hyperthermia behavior ...
Kingsley Poon, Raúl López‐Martín, Verner Håkonsen, Nader Yaacoub, Francisco J. Terán, Alberto López Ortega, Jose A. De Toro, Gurvinder Singh   +7 more
wiley   +1 more source

Quantum Chemical (QC) Calculations and Linear Solvation Energy Relationships (LSER): Hydrogen-Bonding Calculations with New QC-LSER Molecular Descriptors

Liquids
A new method, based on quantum chemical calculations, is proposed for the thermodynamically consistent reformulation of QSPR-type Linear Free-Energy Relationship (LFER) models.
Costas Panayiotou
doaj   +1 more source

Polarizable Vanadium Dipoles Promote Water Dissociation on Vanadium‐Based Metal Organic Framework

Advanced Functional Materials, EarlyView.
The polarization of unpaired V 3d electrons weakens the H─O bond to improve water dissociation by the dual Vδ+:O─H and Pλ−:H─O coupling hydrogen bonds formation and relaxation. P@V‐MOF electrocatalyst shows low overpotentials (94 mV in acid, 178 mV in neutral, and 77 mV in alkaline solutions) with excellent stability for effective overall water ...
Xinjuan Liu, Jun Xu, Minmin Fan, Jingcheng Xu, Mengyuan Li, Yun Gong, Weiwei Yang, Lei Li, Yong Zhou, Deqiang Zhao, Yuhua Xue, Xingtao Xu, Chang Q. Sun, Liming Dai   +13 more
wiley   +1 more source

Strain‐Programmable Luminescent Adhesive Patch With Tartrazine‐Mediated Optical Skin Clearing for Photochemical Tissue Bonding

Advanced Functional Materials, EarlyView.
We propose a suture‐complementary approach that integrates optical skin clearing with a strain‐programmable luminescent adhesive patch. Hyaluronic acid promotes transdermal delivery of tartrazine to improve optical clearing and stabilizes its interaction with a photosensitizer. Optical clearing increases the penetration depth of visible light into skin,
Seong‐Jong Kim, Kyungjoo Jo, Kwanghyeon Park, Jun Hee Kim, Jong Hyeong Cho, Inhoo Choi, Sei Kwang Hahn   +6 more
wiley   +1 more source

An Attempt to Boost Molecular Descriptors with Quantum-Derived Features in Prediction of Maximum Emission Wavelengths of Chromophores [PDF]

, 2021
The following research assesses the capability of machine learning in predicting maximum emission wavelength of organic compounds. The predictions are based on structure descriptors and fingerprints widely applied in cheminformatics. In an attempt to further improve accuracy, developed machine learning models were enriched with quantum mechanics ...
openaire   +1 more source

Identification of Electronic and Structural Descriptors of Adenosine Analogues Related to Inhibition of Leishmanial Glyceraldehyde-3-Phosphate Dehydrogenase

Molecules, 2013
Quantitative structure–activity relationship (QSAR) studies were performed in order to identify molecular features responsible for the antileishmanial activity of 61 adenosine analogues acting as inhibitors of the enzyme glyceraldehyde 3-phosphate ...
Norka B. H. Lozano, Rafael F. Oliveira, Karen C. Weber, Kathia M. Honorio, Rafael V. Guido, Adriano D. Andricopulo, Albérico B. F. Da Silva   +6 more
doaj   +1 more source

Optoelectronic Synaptic Devices Using Molecular Telluride Phase‐Change Inks for Three‐Factor Learning

Advanced Functional Materials, EarlyView.
Optoelectronic synaptic devices based on solution‐processed molecular telluride GST‐225 phase‐change inks are demonstrated for three‐factor learning. A global optical signal broadcast through a silicon waveguide induces non‐volatile conductance updates exclusively in locally electrically flagged memristors.
Kevin Portner, Dhananjeya Kumaar, Giacomo Torti, Killian Keller, Till Zellweger, Florian M. Schenk, Christoph Weilenmann, Daniel Chelladurai, Vara Prasad Jonnalagadda, Ghazi Sarwat Syed, Vanessa Wood, Jürg Leuthold, Alexandros Emboras, Maksym Yarema, Mathieu Luisier   +14 more
wiley   +1 more source

Interfacial Modulation for High‐Efficiency Large‐Area Organic Photovoltaics and Perovskite‐Organic Tandem Solar Modules

Advanced Functional Materials, EarlyView.
Self‐assembled monolayers (SAMs) are promising hole‐transporting materials for organic photovoltaics (OPVs), but suffer from self‐aggregation and poor large‐area uniformity. We find that interfacial modification using nicotinic hydrazide can eliminate the residual SAM aggregates by forming energetically favorable complexes, yielding uniform SAM.
Seongwon Yoon, Kangsik Cho, Sungmin Park, Kyeongmin Kim, Hyungju Ahn, Junhyeong Kim, Ahyeon Jin, Uijoon Lee, Yoon Hee Jang, Yongseok Jun, Hae Jung Son   +10 more
wiley   +1 more source

Exploring compound suitability and employing DFT calculations, molecular docking, and dynamics simulation to investigate potent compounds from podophyllum medicinal plants for breast cancer therapy

Bulletin of the National Research Centre
Background Breast cancer, one of the most often diagnosed malignancies worldwide, continues to take countless women's lives. Its treatment usually involves targeting the human estrogen receptor alpha (ERα).
Srinivasarao Mande, Lalitha Repudi, Sanchari Goswami, P. Kumar Nallasivan, Kumaraswamy Gandla   +4 more
doaj   +1 more source

A Simple and Robust Model for Predicting the Reduction Potential of Quinones Family; Electrophilicity Index Effect

International Journal of Electrochemical Science, 2012
This paper describes a procedure revealing the relationship between quantum chemical indices and electronic descriptors as independent variables and half-wave potential (E1/2) of quinones family as a dependent variable.
A. Beheshti, P. Norouzi, M.R. Ganjali
doaj   +1 more source