Results 271 to 280 of about 921,873 (354)

Temperature and external fields in conceptual density functional theory. [PDF]

Chem Sci
Franco-Pérez M, Heidar-Zadeh F, Ayers PW, De Proft F, Vela A, Gázquez JL, Geerlings P.   +6 more
europepmc   +1 more source

Consolidate Overview of Ribonucleic Acid Molecular Dynamics: From Molecular Movements to Material Innovations

Advanced Engineering Materials, EarlyView.
Molecular dynamics simulations are advancing the study of ribonucleic acid (RNA) and RNA‐conjugated molecules. These developments include improvements in force fields, long‐timescale dynamics, and coarse‐grained models, addressing limitations and refining methods.
Kanchan Yadav, Iksoo Jang, Jong Bum Lee
wiley   +1 more source

Comparison of Phosphonium and Sulfoxonium Ylides in Ru(II)-Catalyzed Dehydrogenative Annulations: A Density Functional Theory Study. [PDF]

Molecules
Zhou W, Zhang L, Liu DY, Ma X, Zhang J, Kang J.   +5 more
europepmc   +1 more source

Robocasting of a Water‐Based Biopolymer/WO3 Nanopowder Paste as a Precursor to Tungsten Carbide Lattices

Advanced Engineering Materials, EarlyView.
This study demonstrates a novel, additive manufacturing approach to produce complex, porous tungsten carbide structures using water‐based direct ink writing/robocasting. Leveraging a modified commercial printer and heat treatment, the process yields lightweight, electrically conductive 3D architectures capable of supporting a mechanical load.
James Bentley Bevis, Manasi Shah, Sanketh Gombi, Rodrigo Martinez‐Duarte   +3 more
wiley   +1 more source

Application of Computational Studies Using Density Functional Theory (DFT) to Evaluate the Catalytic Degradation of Polystyrene. [PDF]

Polymers (Basel)
Hernández Fernández JA, Prieto Palomo JA, Ortega-Toro R.   +2 more
europepmc   +1 more source

Beyond Order: Perspectives on Leveraging Machine Learning for Disordered Materials

Advanced Engineering Materials, EarlyView.
This article explores how machine learning (ML) revolutionizes the study and design of disordered materials by uncovering hidden patterns, predicting properties, and optimizing multiscale structures. It highlights key advancements, including generative models, graph neural networks, and hybrid ML‐physics methods, addressing challenges like data ...
Hamidreza Yazdani Sarvestani, Surabhi Nadigotti, Erfan Fatehi, Derek Aranguren van Egmond, Behnam Ashrafi   +4 more
wiley   +1 more source

Intertwining Density Functional Theory and Experiments in the Investigation of Gas Sensing Mechanisms: A Review. [PDF]

Sensors (Basel)
Powroźnik P, Krzywiecki M.
europepmc   +1 more source

Low‐Activation Compositionally Complex Alloys for Advanced Nuclear Applications—A Review

Advanced Engineering Materials, EarlyView.
Low‐activation compositionally complex alloys (LACCAs) are advanced metallic materials primarily composed of low‐activation elements, offering advantages such as rapid compliance with operational standards and safe recyclability. This review highlights their potential for extreme high‐temperature irradiation environments as structural materials for ...
Yangfan Wang, Hanliang Zhu, Zhiyang Wang, Zhijun Qiu, Xiao Wang, Zengxi Pan, Hongtao Zhu, Mingxing Zhang, Huijun Li   +8 more
wiley   +1 more source

Graphene–Catechol Dental Sealant: Antibacterial and Mechanical Evaluation

Advanced Engineering Materials, EarlyView.
This study presents dental sealants made with graphene and L‐DOPA‐modified graphene. L‐DOPA enhances graphene dispersion, improving sealant properties. The material shows antibacterial activity against S. mutans and L. casei, along with high strength and elasticity.
Renata Pereira, Flávio H. B. Aguiar, Rodrigo B. E. Lins, Maria C. A. J. Mainairdi, Bruna G. Silva, Marcela A. Ferretti, Klaus Rischka   +6 more
wiley   +1 more source

Investigation of PBT-AP Interactions in PBT-Based Solid Propellants: A Combined Density Functional Theory and Molecular Dynamics Study. [PDF]

Polymers (Basel)
Liu K, Cheng X.
europepmc   +1 more source