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Growth of carbon nanotubes on metal nanoparticles : A microscopic mechanism from ab initio molecular dynamics simulations

Physical review letters, 2005-08, Vol.95 (9), p.096103.1-096103.4, Article 096103

2005

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Force field parameter estimation of functional perfluoropolyether lubricants

Journal of applied physics, 2011-04, Vol.109 (7), p.07B728-07B728-3

2011

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Simulation of the Formation of a Cascade of Displacements and Transient Ionization Processes in Silicon Semiconductor Structures under Neutron Exposure

Semiconductors (Woodbury, N.Y.), 2019-09, Vol.53 (9), p.1249-1254

2019

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Effects of vacancy defects location on thermal conductivity of silicon nanowire: a molecular dynamics study

Micro & nano letters, 2018-08, Vol.13 (8), p.1146-1150

2018

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Structure and dynamics of TIP3P, TIP4P, and TIP5P water near smooth and atomistic walls of different hydroaffinity

The Journal of chemical physics, 2014-05, Vol.140 (17), p.174501-174501

2014

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The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water

The Journal of chemical physics, 2014-08, Vol.141 (8), p.084502-084502

2014

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An atomistic building block description of C-S-H - Towards a realistic C-S-H model

Cement and concrete research, 2018-05, Vol.107, p.221-235

2018

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How to remove the spurious resonances from ring polymer molecular dynamics

The Journal of chemical physics, 2014-06, Vol.140 (23), p.234116-234116

2014

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Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics

The Journal of chemical physics, 2014-08, Vol.141 (5), p.054110-054110

2014

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A numerical study of CsSnIxBr3-x perovskite material as an electron transport layer (ETL), in the perovskite solar cell of a photovoltaic system by molecular dynamics method with LAMMPS software: The effects of external convective heat transfer

Engineering analysis with boundary elements, 2023-02, Vol.147, p.51-58

Aldabesh, Abdulmajeed D.

2023

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Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: an accurate correction scheme for electrostatic finite-size effects

The Journal of chemical physics, 2013-11, Vol.139 (18), p.184103-184103

2013

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Phonon wave interference in graphene and boron nitride superlattice

Applied physics letters, 2016-07, Vol.109 (2)

2016

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Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

The Journal of chemical physics, 2016-08, Vol.145 (5), p.054103-054103

2016

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Water permeability of nanoporous graphene at realistic pressures for reverse osmosis desalination

The Journal of chemical physics, 2014-08, Vol.141 (7), p.074704-074704

2014

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Simplicity of condensed matter at its core: generic definition of a Roskilde-simple system

The Journal of chemical physics, 2014-11, Vol.141 (20), p.204502-204502

2014

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Exact milestoning

The Journal of chemical physics, 2015-03, Vol.142 (9), p.094102-094102

2015

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Dynamic force matching: A method for constructing dynamical coarse-grained models with realistic time dependence

The Journal of chemical physics, 2015-04, Vol.142 (15), p.154104-154104

2015

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Design principles for high–pressure force fields: Aqueous TMAO solutions from ambient to kilobar pressures

The Journal of chemical physics, 2016-04, Vol.144 (14), p.144104-144104

2016

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Diffraction and transmission antiresonances of lattice waves in sparse two-dimensional arrays of defect atoms

Journal of sound and vibration, 2023-06, Vol.553, p.117663, Article 117663

2023

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Hydration structure of salt solutions from ab initio molecular dynamics

The Journal of chemical physics, 2013-01, Vol.138 (1), p.014501-014501

2013

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Structural, vibrational, and elastic properties of a calcium aluminosilicate glass from molecular dynamics simulations: the role of the potential

The Journal of chemical physics, 2014-07, Vol.141 (2), p.024507-024507

Bauchy, M

2014

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Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics

The Journal of chemical physics, 2015-05, Vol.142 (19), p.191101-191101

2015

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Constraints on the density dependence of the symmetry energy

Physical review letters, 2009-03, Vol.102 (12), p.122701-122701, Article 122701

2009

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Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

The Journal of chemical physics, 2015-04, Vol.142 (14), p.144111-144111

2015

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Gaussian processes with built-in dimensionality reduction: Applications to high-dimensional uncertainty propagation

Journal of computational physics, 2016-09, Vol.321, p.191-223

2016

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Growth of carbon nanotubes on metal nanoparticles : A microscopic mechanism from ab initio molecular dynamics simulations

Force field parameter estimation of functional perfluoropolyether lubricants

Simulation of the Formation of a Cascade of Displacements and Transient Ionization Processes in Silicon Semiconductor Structures under Neutron Exposure

Effects of vacancy defects location on thermal conductivity of silicon nanowire: a molecular dynamics study

Structure and dynamics of TIP3P, TIP4P, and TIP5P water near smooth and atomistic walls of different hydroaffinity

The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water

An atomistic building block description of C-S-H - Towards a realistic C-S-H model

How to remove the spurious resonances from ring polymer molecular dynamics

Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics

A numerical study of CsSnIxBr3-x perovskite material as an electron transport layer (ETL), in the perovskite solar cell of a photovoltaic system by molecular dynamics method with LAMMPS software: The effects of external convective heat transfer

Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: an accurate correction scheme for electrostatic finite-size effects

Phonon wave interference in graphene and boron nitride superlattice

Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)

Water permeability of nanoporous graphene at realistic pressures for reverse osmosis desalination

Simplicity of condensed matter at its core: generic definition of a Roskilde-simple system

Exact milestoning

Dynamic force matching: A method for constructing dynamical coarse-grained models with realistic time dependence

Design principles for high–pressure force fields: Aqueous TMAO solutions from ambient to kilobar pressures

Diffraction and transmission antiresonances of lattice waves in sparse two-dimensional arrays of defect atoms

Hydration structure of salt solutions from ab initio molecular dynamics

Structural, vibrational, and elastic properties of a calcium aluminosilicate glass from molecular dynamics simulations: the role of the potential

Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics

Constraints on the density dependence of the symmetry energy

Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

Gaussian processes with built-in dimensionality reduction: Applications to high-dimensional uncertainty propagation

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