Results 221 to 230 of about 422,052 (292)

Inactivation of [FeFe]‐hydrogenase by O₂. Thermodynamics and frontier molecular orbitals analyses

, 2008
Daniela Dogaru, Stefan Motiu, Valentin Gogonea   +2 more
openalex   +2 more sources

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

Application of Hansen Solubility Parameters in the Aqueous-Ethanol Extraction of Genistein-7-O-[α-rhamnopyranosyl-(1→6)]-β-glucopyranoside from <i>Derris scandens</i> and Its Molecular Orbital Study on Antioxidant Activity. [PDF]

Int J Mol Sci
Tantinithiphong T, Eiamart W, Tadtong S, Vorarat S, Samee W.   +4 more
europepmc   +1 more source

Binding patterns and structural dynamics of Brucea javanica bioactives as anti-diabetic leads: integrative insights from network-based analysis, fragment molecular orbital, and molecular dynamics simulations

Arwansyah, Arwansyah, Nuryanti, Siti, Rahmawati, Sitti, Arif, Abdur Rahman, Wahyudi, Setyanto Tri, Lapatta, Nouval Trezandy, Kawaguchi, Kazutomo   +6 more
openalex   +1 more source

Information-Theoretic Approach to Chemical Bonds: Quantum Information Measures, Molecular Equilibria and Orbital Communications

, 2014
Roman F. Nalewajski
openalex   +2 more sources

Fabrication of Pyridinic Nitrogen‐Functionalized Carbon Cloth for High‐Performance Iron‐Chromium Flow Batteries

Advanced Functional Materials, EarlyView.
The carbon cloth electrode with targeted pyridinic nitrogen doping, achieved via urea pyrolysis, effectively modulates the adsorption of Cr(II) species and enhances electron transfer, leading to significantly improved kinetics of the Cr(II)/Cr(III) reaction. The material demonstrates a high discharge capacity of 689.3 mAh and an energy efficiency of 72.
Jinfeng Yi, Senwei Zeng, Runfa Zhao, Guangfu Wu, Zhi Liu, Tianhang Zhou, Chunming Xu, Jia Guo, Quan Xu, Yingchun Niu   +9 more
wiley   +1 more source

Combining the Fragment Molecular Orbital and GRID Approaches for the Prediction of Ligand-Metalloenzyme Binding Affinity: The Case Study of hCA II Inhibitors. [PDF]

Molecules
Paciotti R, Re N, Storchi L.
europepmc   +1 more source

From Bug to Feature: Harnessing Cross‐Sensitivity for Multiparametric Luminescence Sensing

Advanced Functional Materials, EarlyView.
Cross‐sensitivity in luminescence sensing is reframed from a limitation into a resource for multiparametric detection. Using ruby microspheres as a model system, cross‐sensitivity is quantitatively assessed and exploited through linear discriminant analysis, enabling simultaneous, correction‐free pressure and temperature sensing with a single ...
Nikita Panov, Liyan Ming, Stanislav Sinogeikin, Erving Ximendes, Daniel Jaque, Riccardo Marin   +5 more
wiley   +1 more source

Electron Density and Molecular Orbital Analyses of the Nature of Bonding in the η³-CCH Agostic Rhodium Complexes Preceding the C-C and C-H Bond Cleavages. [PDF]

Molecules
Efremenko I.
europepmc   +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