Results 111 to 120 of about 24,900 (287)

Solvatochromic and Computational Study of Some Cycloimmonium Ylids

Liquids
This article contains a comparative spectral analysis corroborated with the quantum mechanical computations of four cycloimmonium ylids. The spectral shift of the visible electronic absorption band of the studied molecules in 20 solvents with different ...
Daniela Babusca, Andrei Vleoanga, Dana Ortansa Dorohoi   +2 more
doaj   +1 more source

Color Routing and Beam Steering of Single‐Molecule Emission with a Spherical Silicon Nanoantenna

Advanced Functional Materials, EarlyView.
We experimentally demonstrate broadband directional emission from single molecules using a single spherical silicon nanoparticle assembled via DNA origami. By varying nanoparticle (NP) size and emitter position, we achieve unidirectional emission, beam steering, and color routing at the nanoscale, revealing modal interference as the underlying ...
María Sanz‐Paz, Nicole Siegel, Guillermo Serrera, Javier González‐Colsa, Fangjia Zhu, Karol Kołątaj, Minoru Fujii, Hiroshi Sugimoto, Pablo Albella, Guillermo P. Acuna   +9 more
wiley   +1 more source

Beyond the Edge: Charge‐Transfer Excitons in Organic Donor‐Acceptor Cocrystals

Advanced Functional Materials, EarlyView.
Complex excitonic landscapes in acene–perfluoroacene cocrystals are unveiled by polarization‐resolved optical spectroscopy and many‐body theory. This systematic study of a prototypical model system for weakly interacting donor–acceptor compounds challenges common views of charge‐transfer excitons, providing a refined conceptual framework for ...
Sebastian Anhäuser, Ana M. Valencia, Sergei I. Ivlev, Marc Zeplichal, Andreas Terfort, Caterina Cocchi, Gregor Witte   +6 more
wiley   +1 more source

Dispersion, Polar, and Hydrogen-Bonding Contributions to Solvation Free Energies

Liquids
A new method is presented for the estimation of contributions to solvation free energy from dispersion, polar, and hydrogen-bonding (HB) intermolecular interactions.
William E. Acree, Costas Panayiotou
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

CalVSP: a program for analyzing the molecular surface areas, volumes, and polar surface areas

Journal of Cheminformatics
The molecular volume, surface area, and polar molecular surface area are important descriptors for characterizing and predicting the molecular properties of lead compounds.
Yuzhu Li, Daiju Yang, Qingyi Shi, Weidong Zhang, Qingyan Sun   +4 more
doaj   +1 more source

Quantum Machine Learning for Drug Discovery: From Molecular Descriptors to Explainable Quantum Pharmacology

Recent advances in quantum machine learning (QML) have opened new pathways for accelerating early-stage drug discovery through molecular representation in Hilbert space [1]–[3]. In this work, we present a hybrid quantum–classical framework that integrates quantum kernel estimation and variational quantum neural networks (QNNs) for ligand–target binding
openaire   +1 more source

Complexation‐Mediated Diffusion‐Limited Crystal Growth: A General Framework for Anisotropic Crystal Growth in Cu‐Based Perovskites

Advanced Functional Materials, EarlyView.
A Complexation‐Mediated Diffusion‐Limited Growth (CMDLG) framework is established to rationalize the anisotropic growth of lead‐free perovskites. Integrating coordination chemistry with mass transport kinetics, this study theoretically derives and experimentally validates that stable iodocuprate complexes induce a diffusion‐limited regime.
Hyunmin Lee, Mu Geun Son, Thanh Van Vu, Hokyeong Jeong, Joonhee Kang, Youngjong Kang   +5 more
wiley   +1 more source

Light Activated Induction of Cuproptosis in Resistant Cancer Cells Using Polymeric BODIPY Nanoparticles for Photoactivated Chemotherapy

Advanced Functional Materials, EarlyView.
This article presents a photo‐responsive nanoparticle platform that precisely triggers copper‐dependent cuproptotic cell death in (drug‐resistant) cancer cells. The system remains stable and inactive in the dark but releases cytotoxic species upon red‐light irradiation, achieving potent activity in drug‐resistant breast cancer cells.
Ricarda Zimmermann, Nicolás Montesdeoca, Johannes Karges   +2 more
wiley   +1 more source

Evaluation of Potential Inhibitors of Zika Virus Envelope Protein Through Molecular Docking and Molecular Dynamics Simulation

Virus Research
Zika virus (ZIKV) infection remains a global health threat with no approved antivirals or vaccines to date, creating an urgent need for therapeutics targeting ZIKV. The viral envelope (E) protein is critical for host cell entry and represents a validated
Jehad Zuhair Tayyeb, Maria Karolaynne da Silva, Aamal A. Al-Mutairi, Hanan M. Alharbi, Alaa A. Khojah, Imren Bayıl, Abdullah Yahya Abdullah Alzahrani, Zsolt Tóth, Jonas Ivan Nobre Oliveira, Magdi E.A. Zaki   +9 more
doaj   +1 more source