The study of structural and mechanical properties of carbonate rock is an interesting subject in engineering and its different applications. In this paper, the crystal structure of gaspeite (NiCO3) is investigated by carrying out molecular dynamics simulations based on energy minimization technique using an interatomic interaction potential
Elastic behavior of carbon nanocoils is investigated through molecular dynamics simulations. In part...
The crystal and molecular structures, intermolecular interactions, and energy of CL-20, HATO, and FO...
Le travail de cette thèse concerne l'étude des propriétés structurales, mécaniques et vibrationnelle...
Abstract: The study of structural and mechanical properties of carbonate rock is an interesting subj...
International audienceWith the development of computer technology, the crystal structure of atomic-s...
In the past decades, nanostructured materials have opened new and fascinating avenues for research. ...
This thesis is devoted to first-principles simulations of bio- and nano-materials,focusing on variou...
The Vashishta-Rahman effective interaction potential, based on the Pauling's concept of "ionic radii...
A representation of the short-range repulsion energy in an ionic system is described which allows fo...
As a dynamic research method for molecular systems, molecular dynamic (MD) simulation can represent ...
A general, computationally easy method for minimizing the steric energy of a molecule, polymer, surf...
The mechanical properties of nanoscale materials are studied using the molecular dynamics and lattic...
Today, many fields of rapidly growing research about nanomaterials and nanodevices are dependent on ...
A clay nanopore model is developed using well tested force fields for water, carbon dioxide and port...
The science of organic crystals and materials has seen in a few decades a spectacular improvement fr...
Elastic behavior of carbon nanocoils is investigated through molecular dynamics simulations. In part...
The crystal and molecular structures, intermolecular interactions, and energy of CL-20, HATO, and FO...
Le travail de cette thèse concerne l'étude des propriétés structurales, mécaniques et vibrationnelle...
Abstract: The study of structural and mechanical properties of carbonate rock is an interesting subj...
International audienceWith the development of computer technology, the crystal structure of atomic-s...
In the past decades, nanostructured materials have opened new and fascinating avenues for research. ...
This thesis is devoted to first-principles simulations of bio- and nano-materials,focusing on variou...
The Vashishta-Rahman effective interaction potential, based on the Pauling's concept of "ionic radii...
A representation of the short-range repulsion energy in an ionic system is described which allows fo...
As a dynamic research method for molecular systems, molecular dynamic (MD) simulation can represent ...
A general, computationally easy method for minimizing the steric energy of a molecule, polymer, surf...
The mechanical properties of nanoscale materials are studied using the molecular dynamics and lattic...
Today, many fields of rapidly growing research about nanomaterials and nanodevices are dependent on ...
A clay nanopore model is developed using well tested force fields for water, carbon dioxide and port...
The science of organic crystals and materials has seen in a few decades a spectacular improvement fr...
Elastic behavior of carbon nanocoils is investigated through molecular dynamics simulations. In part...
The crystal and molecular structures, intermolecular interactions, and energy of CL-20, HATO, and FO...
Le travail de cette thèse concerne l'étude des propriétés structurales, mécaniques et vibrationnelle...
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