Results 101 to 110 of about 199,150 (290)

Quantum‐Chemical Modeling of Free‐Radical Polymerization

Macromolecular Theory and Simulations, 2009
AbstractThis article reviews recent progress in the application of quantum chemistry to radical polymerization processes, with a principle focus on establishing the current ‘best‐practice’ methodology for obtaining chemically accurate calculations. The scope and limitations of computational chemistry for this field are also discussed, and some of its ...
openaire   +2 more sources

Auto‐Generated Valence States in Electrocatalysts for Boosting Oxygen and Hydrogen Evolution Kinetics in Alkaline Water/Alkaline Seawater/Simulated Seawater/Natural Seawater

Advanced Functional Materials, EarlyView.
This review systematically highlights the latest achievements in mixed‐valence states relevant to hydrogen and oxygen evolution reactions, providing essential insights into future directions and methods for large‐scale practical implementation. This critical review is expected to provide an overview of recent advancements in diverse valence‐state metal
Jitendra N. Tiwari, Gokul Bhaskaran, Krishan Kumar, Yun Suk Huh, Young‐Kyu Han   +4 more
wiley   +1 more source

Computer quantum-chemical simulation of the interaction of calcium carbonate with biopolymers

Современная наука и инновации
As part of this work, computer quantum chemical modeling of the interaction of calcium carbonate with biopolymers (chitosan, hydroxyethylcellulose, hyaluronic acid) was carried out.
M. A. Pirogov, A. V. Blinov, I. M. Shevchenko, M. A. Yasnaya, A. A. Gvozdenko, A. B. Golik, Z. A. Rehman   +6 more
doaj   +1 more source

Twelve-Nitrogen-Atom Cyclic Structure Stabilized by 3d-Element Atoms: Quantum Chemical Modeling. [PDF]

Int J Mol Sci, 2022
Mikhailov OV, Chachkov DV.
europepmc   +1 more source

DNA‐Templated 2D Heterostructures as Phototriggered Dynamic Nanohybrids: From Releasing Molecular Loads to Controlling Enzyme Biocatalytic Function

Advanced Functional Materials, EarlyView.
DNA strands are employed both as dynamic linkers and nanoscale templates for the integration of Ag2S nanoparticles on MoS2, which in turn imparted photothermal responsiveness; this feature permits the selective cargo (fluorophore, quantum dots or an enzyme) release from the MoS2 surface in response to local heat induced by light irradiation.
Kai Chen, Haosen Miao, Weiying Hong, Matteo Palma   +3 more
wiley   +1 more source

Quantum Chemical Modeling of the Effects of Hydrated Lime (Calcium Hydroxide) as a Filler in Bituminous Materials. [PDF]

ACS Omega, 2021
Grajales JA, Pérez LM, Schwab AP, Little DN.   +3 more
europepmc   +1 more source

Quantum Chemical Modelling for Predicting Mutagenicity

, 2021
Mutageniciteten för olika ämnen bestäms vanligtvis med hjälp av konventionella in vivo och in vitro metoder. Att övergå till in silico metoder vore både etiskt och miljö- mässigt gynnsamt. Flera olika parametrar kan användas för att förutse mutagenicitet.
openaire   +1 more source

Exciton Binding Energy Modulation in 2D Perovskites: A Phenomenological Keldysh Framework

Advanced Functional Materials, EarlyView.
The intrinsic screening effects are successfully decoupled from structural distortion by rigorously designing a series of 2D perovskites. This enabled us to demonstrate how the dielectric environment modulates the quasiparticle bandgap and exciton binding energy.
Kitae Kim, Namhee Kwon, Sang Woo Park, Wonsik Kim, Seunghwan Kim, Eunki Yoon, Aelim Ha, Donggyu Lee, Young Yong Kim, Jong‐Cheol Lee, Sungho Lee, Junghan Lee, Kyu Hyoung Lee, Yeonjin Yi, Ki‐Ha Hong, Soohyung Park   +15 more
wiley   +1 more source

Melt Grafting of Geometry‐Tailored Voltage Stabilizers for High‐Performance Polypropylene Insulation

Advanced Functional Materials, EarlyView.
A scalable one‐step melt grafting strategy is developed to enhance the dielectric properties of isotactic polypropylene by covalently incorporating thermally stable aromatic voltage stabilizers. This solvent‐free approach improves volume resistivity and DC breakdown strength through deep trap formation and charge localization, offering a sustainable ...
Nazirul Mubin bin Normansah, Taehoon Kwon, Hana Kim, Shin‐Ki Hong, Seung Won Lee, Se Hee Lee, Ik‐Su Kwon, Masahiro Kozako, Minhee Kim, Seunggun Yu   +9 more
wiley   +1 more source

Germanane Quantum Dots Promote Metabolic Reprogramming of Immune Cells Toward Regulatory T Cells and Suppress Inflammation In Vitro and In Vivo

Advanced Functional Materials, EarlyView.
Metabolic changes in immune cells direct the phenotype and function of the host immune system. Smart nanomaterials must target metabolic pathways to direct immune cell fate. This study reports the fabrication and first application of germanane quantum dots (GeHQDs) to modulate inflammation in vitro and in vivo.
Abhay Srivastava, Alireza Rafieerad, Weiang Yan, Keshav Narayan Alagarsamy, Qingdong Guan, Leena Regi Saleth, Michel Aliani, Sanjiv Dhingra   +7 more
wiley   +1 more source