Results 91 to 100 of about 12,411,912 (281)

Current-Constrained Reduced-Density-Matrix Theory for Molecular Conductivity [PDF]

, 2020
In this work, I study a variety of problems in electronic structure from a reduced density matrix perspective. In Chapter 2, I describe an extension of the current-constrained density matrix theory from its two-electron reduced density-matrix (2-RDM ...
Raeber, Alexandra Elizabeth
core   +1 more source

Cryogenic Deformation Behavior of TiAl and Insights Into Embrittlement After High‐Temperature Exposure Combined With Secondary Ion Mass Spectroscopy of Near Surface Chemistry

Advanced Engineering Materials, EarlyView.
Near‐surface deuterium enrichment profiles for different microstructural types of TiAl after exposure at 700 °C in a heavy water‐containing environment. The deuterium levels are significantly higher than expected from natural occurrence, indicating that the heavy water dissociated during the exposure treatment and entered the specimens.
Jonathan D. H. Paul, Alexander Welle, Dirk Matthiessen, Michael Oehring, Fritz Appel, Florian Pyczak   +5 more
wiley   +1 more source

3D‐Printed Titanium Gyroid Scaffold Structure Integrated With Tough Hybrid Materials for Cartilage Replacement

Advanced Engineering Materials, EarlyView.
This study proposes a potential device design for joint cartilage replacement. Silica‐polytetrahydrofuran (SiO2‐PolyTHF) hybrids with customizable mechanical properties were developed to mimic the characteristics of a natural meniscus. These were synthesized through a two‐pot sol–gel hybrid process.
Yu‐Chien Lin, Gloria R. Young, Francesca Tallia, Reece N. Oosterbeek, Shaaz Ghouse, Edward Spiers, Nupur Kohli, Tom Briggs, Marc Masen, Siwei Li, Ren‐Jei Chung, Jonathan R. T. Jeffers, Julian R. Jones   +12 more
wiley   +1 more source

Understanding of the Stability of Acyclic Nitronic Acids in the Light of Molecular Electron Density Theory

Journal of Molecular Graphics and Modelling
In the present work, the electronic structure and stability of acyclic nitronic acids were studied. Depending on the different substituents, the analyzed compounds can be classified as pseudo(mono)radical or zwitterionic nitronic acids. ELF topological analysis of the electron density of nitronic acids containing in their structure EWG substituent ...
openaire   +2 more sources

Delocalization error: The greatest outstanding challenge in density‐functional theory

, 2022
Every day, density-functional theory (DFT) is routinely applied to computational modeling of molecules and materials with the expectation of high accuracy.
Bryenton, Kyle R, Adeleke, Adebayo A, Dale, Stephen G, Kyle R. Bryenton, Johnson, Erin R, Adebayo A. Adeleke, Stephen G. Dale, Erin R. Johnson   +7 more
core   +1 more source

Influence of Particle Shape and Size in Copper‐Based Low‐Temperature Metallization Paste for Solar Cells

Advanced Engineering Materials, EarlyView.
Particle morphology controls the balance between printability and electrical connectivity in low‐temperature AgCu/Ag metallization pastes. Flake‐shaped AgCu particles form extended low‐resistance contacts, whereas spherical particles favor processability at high metal loading. Fine Ag particles further tune void filling and conductive‐network formation
O. Mhirsi, M. N. Wengenmeyr, J. Bartsch, B. E. Rapp   +3 more
wiley   +1 more source

Molecular Electrostatic Potential and Electron Density of Large Systems in Solution Computed with the Fragment Molecular Orbital Method

, 2019
A solvent screening model for the molecular electrostatic potential is developed for the fragment molecular orbital method combined with the polarizable continuum model at the Hartree–Fock and density functional theory levels.
Dmitri G. Fedorov (149136), Vladimir Mironov (71234), Yuri Alexeev (2555059), Anton Brekhov (6945389)   +3 more
core   +1 more source

Effect of Calendering and Surface Treatment on the Thermochromic Response of Cholesteric Liquid Crystals on PET Nonwovens

Advanced Engineering Materials, EarlyView.
This study explores the influences of calendering and surface treatment during direct ink writing (DIW) of thermochromic cholesteric liquid crystal (CLC) on PET nonwovens. For the PVA‐coated nonwovens, calendering reduces pore size leading to reduced ink absorption and enhanced spreading. The NeverWet‐coated nonwovens improve thermochromic responses by
Sreenivasan Sreenivasan Narayanan, Lineth Pérez Monsalve, Christina Tang, Hong Zhao   +3 more
wiley   +1 more source

Radical scavenging activity of some natural tropolones by density functional theory

Bulletin of the Chemical Society of Ethiopia, 2017
The ground state neutral geometries of some natural tropolones, i.e. stipitatonic acid (AF1), stipitalide (AF2), stipitaldehydic acid (AF3) and methyl stipitate (AF4) have been optimized by using Density Functional Theory (DFT) at B3LYP/6-31G*, B3LYP/6 ...
A. G. Al-Sehemi, A. Irfan, A. al Fahad, M. Alfaifi   +3 more
doaj   +1 more source

Enhancing Low‐Temperature Performance of Sodium‐Ion Batteries via Anion‐Solvent Interactions

Advanced Functional Materials, EarlyView.
DOL is introduced into electrolytes as a co‐solvent, increasing slat solubility, ion conductivity, and the de‐solvent process, and forming an anion‐rich solvent shell due to its high interaction with anion. With the above virtues, the batteries using this electrolyte exhibit excellent cycling stability at low temperatures. Abstract Sodium‐ion batteries
Cheng Zheng, Qian Yao, Yanan Sun, Hongyu Lv, Zhongchao Bai, Guoliang Zhang, Nana Wang, Jian Yang   +7 more
wiley   +1 more source