Atomistic simulation has been employed to generate models with ever increasing structural complexity: often approaching those observed in real systems. Consequently, constructing such models 'by hand' becomes increasingly difficult and perhaps intractable. Accordingly, simulation methodologies, which facilitate some kind of structural evolution, are becoming more widespread. Central to these evolutionary methods is that the structures derived (potentially) depend solely on the interatomic potentials, rather than the intuition of the simulator. Here, we review some of the approaches developed
Atomistic simulations, based on ab-initio and semi-empirical approaches, are nowadays widespread in ...
In the past two and a half decades machine learning potentials have evolved from a special purpose s...
In this paper, we review the principles and the applications of an atomistic simulator for thin film...
Various methods for simulating materials and minerals at an atomic level are reviewed, including lat...
Molecular simulation is increasingly demonstrating its practical value in the investigation of biolo...
This chapter introduces fundamental computational approaches and ideas to energy materials. These ca...
Biomolecular simulations are a bit like the tip of an iceberg, indeed their base goes very deep. Let...
<p>Atomistic simulations of the conformational dynamics of proteins can be performed using either Mo...
Atomistic simulation technique such as first-principles, molecular dynamics and Monte Carlo methods ...
Multiscale techniques bridge what is often mutually excluding in computer models: accuracy and effic...
Atomistic simulations, such as molecular dynamics, are becoming more widely used in a variety of are...
Automated analyses of the outcome of a simulation have been an important part of atomistic modeling ...
Abstract: A genetic algorithm procedure is developed and implemented for fitting parameters for many...
In bionanotechnology, the field of creating functional materials consisting of bio-inspired molecule...
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-...
Atomistic simulations, based on ab-initio and semi-empirical approaches, are nowadays widespread in ...
In the past two and a half decades machine learning potentials have evolved from a special purpose s...
In this paper, we review the principles and the applications of an atomistic simulator for thin film...
Various methods for simulating materials and minerals at an atomic level are reviewed, including lat...
Molecular simulation is increasingly demonstrating its practical value in the investigation of biolo...
This chapter introduces fundamental computational approaches and ideas to energy materials. These ca...
Biomolecular simulations are a bit like the tip of an iceberg, indeed their base goes very deep. Let...
<p>Atomistic simulations of the conformational dynamics of proteins can be performed using either Mo...
Atomistic simulation technique such as first-principles, molecular dynamics and Monte Carlo methods ...
Multiscale techniques bridge what is often mutually excluding in computer models: accuracy and effic...
Atomistic simulations, such as molecular dynamics, are becoming more widely used in a variety of are...
Automated analyses of the outcome of a simulation have been an important part of atomistic modeling ...
Abstract: A genetic algorithm procedure is developed and implemented for fitting parameters for many...
In bionanotechnology, the field of creating functional materials consisting of bio-inspired molecule...
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-...
Atomistic simulations, based on ab-initio and semi-empirical approaches, are nowadays widespread in ...
In the past two and a half decades machine learning potentials have evolved from a special purpose s...
In this paper, we review the principles and the applications of an atomistic simulator for thin film...