[HTML][HTML] Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems
Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …
computational method for fundamental research in science branches such as biology …
Neural network potentials for chemistry: concepts, applications and prospects
Artificial Neural Networks (NN) are already heavily involved in methods and applications for
frequent tasks in the field of computational chemistry such as representation of potential …
frequent tasks in the field of computational chemistry such as representation of potential …
DeePMD-kit v2: A software package for deep potential models
DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics
simulations using machine learning potentials known as Deep Potential (DP) models. This …
simulations using machine learning potentials known as Deep Potential (DP) models. This …
Reaction Network of Ammonium Perchlorate (AP) Decomposition: The Missing Piece from Atomic Simulations
The decomposition network of ammonium perchlorate (AP) is essential for combustion
performance and safety of solid propellants, while the detailed reaction pathway during …
performance and safety of solid propellants, while the detailed reaction pathway during …
Unraveling pyrolysis mechanisms of lignin dimer model compounds: Neural network-based molecular dynamics simulation investigations
Z Shang, H Li - Fuel, 2024 - Elsevier
Unraveling the pyrolysis mechanisms of lignin is of great importance for effective lignin
utilization. However, both conventional quantum mechanical method and molecular …
utilization. However, both conventional quantum mechanical method and molecular …
Benchmark of general-purpose machine learning-based quantum mechanical method AIQM1 on reaction barrier heights
Y Chen, Y Ou, P Zheng, Y Huang, F Ge… - The Journal of Chemical …, 2023 - pubs.aip.org
Artificial intelligence-enhanced quantum mechanical method 1 (AIQM1) is a general-
purpose method that was shown to achieve high accuracy for many applications with a …
purpose method that was shown to achieve high accuracy for many applications with a …
Challenges for kinetics predictions via neural network potentials: a Wilkinson's catalyst case
R Staub, P Gantzer, Y Harabuchi, S Maeda, A Varnek - Molecules, 2023 - mdpi.com
Ab initio kinetic studies are important to understand and design novel chemical reactions.
While the Artificial Force Induced Reaction (AFIR) method provides a convenient and …
While the Artificial Force Induced Reaction (AFIR) method provides a convenient and …
Revealing the thermal decomposition mechanism of RDX crystals by a neural network potential
A neural network potential (NNP) is developed to investigate the complex reaction dynamics
of 1, 3, 5-trinitro-1, 3, 5-triazine (RDX) thermal decomposition. Our NNP model is proven to …
of 1, 3, 5-trinitro-1, 3, 5-triazine (RDX) thermal decomposition. Our NNP model is proven to …
Determining the mechanical and decomposition properties of high energetic materials (α-RDX, β-HMX, and ε-CL-20) using a neural network potential
Molecular simulations of high energetic materials (HEMs) are limited by efficiency and
accuracy. Recently, neural network potential (NNP) models have achieved molecular …
accuracy. Recently, neural network potential (NNP) models have achieved molecular …
Recent advances in machine learning interatomic potentials for cross-scale computational simulation of materials
N Ran, L Yin, W Qiu, J Liu - Science China Materials, 2024 - Springer
In recent years, machine learning interatomic potentials (ML-IPs) have attracted extensive
attention in materials science, chemistry, biology, and various other fields, particularly for …
attention in materials science, chemistry, biology, and various other fields, particularly for …