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Impurity effects on phase change in Lennard-Jones atomic clusters
In this work, we would like to explore the possibility of studying phase change behaviour in pure Lennard-Jones clusters as well as the effect of...
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Shape-shifters among water clusters
A detailed study of proton-disordered ices and ice-like systems usually includes an estimate of the residual entropy and identification of the...
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DFT and Molecular Simulation Study of Gold Clusters as Effective Drug Delivery Systems for 5-Fluorouracil Anticancer Drug
Nowadays, the use of nanomaterials as a delivery system for anticancer drugs is very important. In this paper, first, the electronic and adsorption...
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Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme
Quantum Mechanics/Molecular Mechanics (QM/MM) hybrid methods have become very popular schemes to incorporate environmental effects in the calculation...
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Stability of Metastable Phases and Kinetics of Nucleation in a Simple Single-Component System (Molecular Dynamics Simulation) (A Review)
AbstractThe review presents the results of molecular dynamics simulation of metastable states in the systems of the Lennard–Jones particles. The...
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Molecular Simulation Study of Gold Clusters for Transporting of Thioguanine Anticancer Drug in Aqueous Solution
To show the potential application of gold clusters as a drug delivery system, simulation results of thioguanine interaction with Au n clusters in...
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The metastable structures of anthracene-argon clusters inside helium nanodroplets
Recent experiments have revealed that anthracene forms rather diverse complexes with multiple argon atoms upon embedding in helium nanodroplets. In...
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GloMPO (Globally Managed Parallel Optimization): a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations
In this work we explore the properties which make many real-life global optimization problems extremely difficult to handle, and some of the common...
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Molecular Dynamics Simulations and Intermolecular Forces
In this chapter, the main computational methods presently used in molecular modelling to compute the energy of an assembly of molecules and to...
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Reactivity properties of the HOSO and HSO2 isomers in liquid medium: a sequential Monte Carlo/quantum mechanics study
ContextThe rationalization of acid rain formation steps is fundamental for mitigating its effects. It is believed the hydroxysulfinyl radical is an...
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Microscopical Structural features of Liquid Antimony Near Melting Temperature
AbstractLiquid antimony near the melting temperature has an unusual structure characterized by a shoulder in the radial distribution function and the...
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Hypothesis for coordination number of critical fluid molecules expressed in model potential and critical temperature for simple substances
An easy model of the critical state of simple substances, which can be considered as Lennard-Jones gases, is proposed. It is based on a hypothesis...
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Molecular Simulation of Water Structure in Narrow Slitlike Pores
AbstractThe structure of water in narrow slitlike pores has been studied by the methods of molecular dynamics simulation. Pores with interwall...
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Structure and diffusion of active-passive binary mixtures in a single-file
We numerically study structure and dynamics of single files composed of active particles, as well as, active-passive binary mixtures. Our simulation...
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Nanoscale friction behavior and deformation during copper chemical mechanical polishing process
Abstract ContextThe mechanical characteristics and deformation behavior of Cu material under the nanoscratching through a diamond tooltip on the...
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Protonated Clusters of Neon and Krypton
We present a study of cationic and protonated clusters of neon and krypton. Recent studies using argon have shown that protonated rare gas clusters...
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Construction of elementary reaction paths of pure and mixed Argon-Xenon clusters : a parallel tempering based study
The problem of studying structural transformation for going from one isomer to another through a transition state is one of considerable interest in...
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Structure of ethylammonium hydrogen sulfate protic ionic liquid through DFT calculations and MD simulations: the role of hydrogen bonds
Understanding how structure and interactions between ions affect physicochemical properties is of great importance for the rational design,...
