Computational high‐pressure chemistry: Ab initio simulations of atoms, molecules, and extended materials in the gigapascal regime
F Zeller, CM Hsieh, W Dononelli… - Wiley Interdisciplinary …, 2024 - Wiley Online Library
The field of liquid‐phase and solid‐state high‐pressure chemistry has exploded since the
advent of the diamond anvil cell, an experimental technique that allows the application of …
advent of the diamond anvil cell, an experimental technique that allows the application of …
Diamond Nanostructures at Different Dimensions: Synthesis and Applications
Diamond materials at different nanoscales provide them various characteristics such as
elastic mechanical properties in needle‐like nanotips, flexibility of 2D films having atomic …
elastic mechanical properties in needle‐like nanotips, flexibility of 2D films having atomic …
Enhancing Ni oxidation reconstruction in Ni3Fe nanoalloy for efficient Electro-Oxidation of 5-Hydroxymethylfurfural
Y **ong, S Hu, J Jiang, Y Liu, W Zhao, X Ji… - Chemical Engineering …, 2024 - Elsevier
Herein, a novel ball milling-pyrolysis strategy was proposed for preparing a highly dispersed
Ni 3 Fe nanoalloy catalyst (Ni 3 Fe@ NC) used for 5-hydroxymethylfurfural (HMF) electro …
Ni 3 Fe nanoalloy catalyst (Ni 3 Fe@ NC) used for 5-hydroxymethylfurfural (HMF) electro …
Molecular levers enable anomalously enhanced strength and toughness of cellulose nanocrystal at cryogenic temperature
The quest for widespread applications especially in extreme environments accentuates the
necessity to design materials with robust mechanical and thermodynamic stabilities. Almost …
necessity to design materials with robust mechanical and thermodynamic stabilities. Almost …
Thermally induced hex-graphene transitions in 2D carbon crystals
R Fu, Y Xu, Y Liu, Y Lin, K Xu, Y Chang, Y Fu… - Nanotechnology …, 2022 - degruyter.com
Resourceful beyond-graphene two-dimensional (2D) carbon crystals have been
proposed/synthesized; however, the fundamental knowledge of their melting …
proposed/synthesized; however, the fundamental knowledge of their melting …
Preparation of topologically defective carbons by atomic imprinting for catalyzing the chemical oxidative polymerization of 3-aminophenylboronic acid
B Wang, S Dong, X Wu, Y Yu, N Wang, J Li, Z Zhou - Carbon, 2024 - Elsevier
Abstract Poly (3-aminophenylboronic acid) is an important boronic acid-based functional
polymer, but its synthesis is difficult owing to the boronic acid group in 3 …
polymer, but its synthesis is difficult owing to the boronic acid group in 3 …
[HTML][HTML] Strain hardening behavior in T-carbon: A molecular dynamics study
R Zhou, L Bai, C Huang, N Srikanth, MS Wu - Materials & Design, 2024 - Elsevier
T-carbon, a new carbon allotrope essentially composed of intra-tetrahedron bonds and inter-
tetrahedron bonds, has attracted strong scientific interest in recent years due to its excellent …
tetrahedron bonds, has attracted strong scientific interest in recent years due to its excellent …
Size-dependent melting of onion-like fullerenic carbons: a molecular dynamics and machine learning study
R Fu, Y Xu, S Qiao, Y Liu, Y Lin, Y Li… - Journal of Physics …, 2022 - iopscience.iop.org
The melting thermodynamic characteristics of 2-to 20-layered onion-like fullerenes (OLF
n)(C 60@ C 240 to C 60@···@ C 6000···@ C 24000) are comprehensively explored using …
n)(C 60@ C 240 to C 60@···@ C 6000···@ C 24000) are comprehensively explored using …
Multiscale analysis of the optimization of reaction efficiency of polyethylene glycol on aluminum-based flameless rationed heaters
K Si, H Yin, D Zhang, C Zhang - Materials Chemistry and Physics, 2025 - Elsevier
Self-heating food packaging is a representative example of porous materials. Its high
efficiency allows aluminum-based flameless heaters to effectively warm food packaging in …
efficiency allows aluminum-based flameless heaters to effectively warm food packaging in …
Computational High-Pressure Chemistry: Ab Initio Simulations of Atoms, Molecules and Extended Materials in the Gigapascal Regime
F Zeller, CM Hsieh, W Dononelli, T Neudecker - 2023 - chemrxiv.org
The field of liquid-phase and solid-state high-pressure chemistry has exploded since the
advent of the diamond anvil cell, an experimental technique that allows the application of …
advent of the diamond anvil cell, an experimental technique that allows the application of …