We propose a new deformable free energy method for generating a free-energy coarse-graining potential for C60. Potentials generated from this approach exhibit a strong temperature dependence and produce excellent agreement with benchmark fully atomistic molecular dynamics simulations. Parameter sets for analytical fits to this potential are provided at four different temperatures
Using the surface continuum approximation of carbon atoms and the interatomic Buckingham potential, ...
We develop a model that predicts the potential energy function W(R) of a spherical fullerene, C(N), ...
Molecular dynamics simulations on semi-empirical AM1 and PM3 potential energy surfaces have been per...
In this work, we investigate the application of coarse-graining (CG) methods to molecular dynamics (...
The constant-NVT Monte Carlo simulation is performed for model C60 molecules interacting via the Gir...
An approach of calculating thermodynamic properties of the high-temperature modification of C60 is e...
This paper presents a coarse-grained molecular simulation for fullerenes based on a multipolar expan...
Fullerenes are used extensively in organic electronics as electron acceptors among other uses; howev...
This is a Gaussian approximation potential (GAP [1]) for carbon. The potential can be used to model ...
AbstractIn this work we have studied the potential energy of the fullerene molecule which is an orga...
Texto completo: acesso restrito. p. 7045-7048Diverse atomistic parameters of C60 have been developed...
Free energy is the driving force behind countless processes ranging from the biological to the indus...
This paper determines the phase diagram of C60 fluid by an efficient and robust optimized random pha...
In both molecular and periodic solid-state systems there is a need for the accurate determination of...
As a model for the electronic structure of C60, the Schrödinger equation has been solved for a free ...
Using the surface continuum approximation of carbon atoms and the interatomic Buckingham potential, ...
We develop a model that predicts the potential energy function W(R) of a spherical fullerene, C(N), ...
Molecular dynamics simulations on semi-empirical AM1 and PM3 potential energy surfaces have been per...
In this work, we investigate the application of coarse-graining (CG) methods to molecular dynamics (...
The constant-NVT Monte Carlo simulation is performed for model C60 molecules interacting via the Gir...
An approach of calculating thermodynamic properties of the high-temperature modification of C60 is e...
This paper presents a coarse-grained molecular simulation for fullerenes based on a multipolar expan...
Fullerenes are used extensively in organic electronics as electron acceptors among other uses; howev...
This is a Gaussian approximation potential (GAP [1]) for carbon. The potential can be used to model ...
AbstractIn this work we have studied the potential energy of the fullerene molecule which is an orga...
Texto completo: acesso restrito. p. 7045-7048Diverse atomistic parameters of C60 have been developed...
Free energy is the driving force behind countless processes ranging from the biological to the indus...
This paper determines the phase diagram of C60 fluid by an efficient and robust optimized random pha...
In both molecular and periodic solid-state systems there is a need for the accurate determination of...
As a model for the electronic structure of C60, the Schrödinger equation has been solved for a free ...
Using the surface continuum approximation of carbon atoms and the interatomic Buckingham potential, ...
We develop a model that predicts the potential energy function W(R) of a spherical fullerene, C(N), ...
Molecular dynamics simulations on semi-empirical AM1 and PM3 potential energy surfaces have been per...
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