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 …

Diamond Nanostructures at Different Dimensions: Synthesis and Applications

Y Li, L Yang, X Jiang, Y Lu, C Han… - Advanced Functional …, 2024 - Wiley Online Library
Diamond materials at different nanoscales provide them various characteristics such as
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 …

Molecular levers enable anomalously enhanced strength and toughness of cellulose nanocrystal at cryogenic temperature

YZ Hou, J **a, ZZ He, YB Zhu, HA Wu - Nano Research, 2023 - Springer
The quest for widespread applications especially in extreme environments accentuates the
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 …

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 …

[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 …

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 …

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 …

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 …