The statistical mechanics of dynamic pathways to self-assembly
This review describes some important physical characteristics of the pathways (ie,
dynamical processes) by which molecular, nanoscale, and micrometer-scale self-assembly …
dynamical processes) by which molecular, nanoscale, and micrometer-scale self-assembly …
Phase diagram of a deep potential water model
Using the Deep Potential methodology, we construct a model that reproduces accurately the
potential energy surface of the SCAN approximation of density functional theory for water …
potential energy surface of the SCAN approximation of density functional theory for water …
[HTML][HTML] Phase diagrams—Why they matter and how to predict them
Understanding the thermodynamic stability and metastability of materials can help us to, for
example, gauge whether crystalline polymorphs in pharmaceutical formulations are likely to …
example, gauge whether crystalline polymorphs in pharmaceutical formulations are likely to …
Realistic phase diagram of water from “first principles” data-driven quantum simulations
Since the experimental characterization of the low-pressure region of water's phase diagram
in the early 1900s, scientists have been on a quest to understand the thermodynamic …
in the early 1900s, scientists have been on a quest to understand the thermodynamic …
Simulating water with rigid non-polarizable models: a general perspective
Over the last forty years many computer simulations of water have been performed using
rigid non-polarizable models. Since these models describe water interactions in an …
rigid non-polarizable models. Since these models describe water interactions in an …
Accuracy limit of rigid 3-point water models
Classical 3-point rigid water models are most widely used due to their computational
efficiency. Recently, we introduced a new approach to constructing classical rigid water …
efficiency. Recently, we introduced a new approach to constructing classical rigid water …
Introducing improved structural properties and salt dependence into a coarse-grained model of DNA
We introduce an extended version of oxDNA, a coarse-grained model of deoxyribonucleic
acid (DNA) designed to capture the thermodynamic, structural, and mechanical properties of …
acid (DNA) designed to capture the thermodynamic, structural, and mechanical properties of …
Specialising neural network potentials for accurate properties and application to the mechanical response of titanium
Large scale atomistic simulations provide direct access to important materials phenomena
not easily accessible to experiments or quantum mechanics-based calculation approaches …
not easily accessible to experiments or quantum mechanics-based calculation approaches …
Unified approach to enhanced sampling
The sampling problem lies at the heart of atomistic simulations and over the years many
different enhanced sampling methods have been suggested toward its solution. These …
different enhanced sampling methods have been suggested toward its solution. These …
Data-driven prediction of complex crystal structures of dense lithium
Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable
changes in structural and electronic properties under compression. There has been intense …
changes in structural and electronic properties under compression. There has been intense …