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
General excitations in time-dependent density functional theory [PDF]
, 2007 Olav Vahtras, Žilvinas Rinkevičius
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Time-Dependent Density Functional Theory Investigation on the Electronic and Optical Properties of Poly-C,Si,Ge-acenes. [PDF]
ACS Omega, 2020 Mocci P +3 more
europepmc +1 more source
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 +3 more
wiley +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 +4 more
wiley +1 more source
Adiabatic approximation of time-dependent density matrix functional response theory [PDF]
, 2007 Katarzyna Pernal +3 more
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Environmental Effects with Frozen-Density Embedding in Real-Time Time-Dependent Density Functional Theory Using Localized Basis Functions. [PDF]
J Chem Theory Comput, 2020 De Santis M +6 more
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 +8 more
wiley +1 more source
Time-dependent density functional theory/discrete reaction field spectra of open shell systems: The visual spectrum of [FeIII(PyPepS)2]− in aqueous solution [PDF]
, 2007 Piet Th. van Duijnen +2 more
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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 +6 more
wiley +1 more source