Combining machine learning and computational chemistry for predictive insights into chemical systems
Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …
by dramatically accelerating computational algorithms and amplifying insights available from …
[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 …
LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
Since the classical molecular dynamics simulator LAMMPS was released as an open source
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …
UItra-low friction and edge-pinning effect in large-lattice-mismatch van der Waals heterostructures
Two-dimensional heterostructures are excellent platforms to realize twist-angle-independent
ultra-low friction due to their weak interlayer van der Waals interactions and natural lattice …
ultra-low friction due to their weak interlayer van der Waals interactions and natural lattice …
QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
S Smidstrup, T Markussen… - Journal of Physics …, 2019 - iopscience.iop.org
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by
professional software engineers in collaboration with academic researchers. While different …
professional software engineers in collaboration with academic researchers. While different …
Gram-scale bottom-up flash graphene synthesis
Most bulk-scale graphene is produced by a top-down approach, exfoliating graphite, which
often requires large amounts of solvent with high-energy mixing, shearing, sonication or …
often requires large amounts of solvent with high-energy mixing, shearing, sonication or …
Correlated states in twisted double bilayer graphene
Electron–electron interactions play an important role in graphene and related systems and
can induce exotic quantum states, especially in a stacked bilayer with a small twist angle …
can induce exotic quantum states, especially in a stacked bilayer with a small twist angle …
Elastic straining of free-standing monolayer graphene
The sp2 nature of graphene endows the hexagonal lattice with very high theoretical
stiffness, strength and resilience, all well-documented. However, the ultimate stretchability of …
stiffness, strength and resilience, all well-documented. However, the ultimate stretchability of …
Deep potential molecular dynamics: a scalable model with the accuracy of quantum mechanics
We introduce a scheme for molecular simulations, the deep potential molecular dynamics
(DPMD) method, based on a many-body potential and interatomic forces generated by a …
(DPMD) method, based on a many-body potential and interatomic forces generated by a …
Complex reaction processes in combustion unraveled by neural network-based molecular dynamics simulation
Combustion is a complex chemical system which involves thousands of chemical reactions
and generates hundreds of molecular species and radicals during the process. In this work …
and generates hundreds of molecular species and radicals during the process. In this work …