Year :2024
Published in :Density functional theory and molecular dynamics simulation of water molecules confined between parallel graphene oxide surfaces using new interaction potentials
Title of publication:Physica Scripta
Published in :Density functional theory and molecular dynamics simulation of water molecules confined between parallel graphene oxide surfaces using new interaction potentials
Title of publication:Physica Scripta
Year :2023
Published in :Molecular dynamics simulation of Pt@Au nanoalloy in various solvents: Investigation of solvation, aggregation, and possible coalescence
Title of publication:JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
Published in :Molecular dynamics simulation of desalination process using polyoxometalate ionic liquid confined in carbon nanotubes
Title of publication:JOURNAL OF MOLECULAR LIQUIDS
Published in :Investigation of small inhibitor effects on methane hydrate formation in a carbon nanotube using molecular dynamics simulation
Title of publication:RSC Advances
Published in :CO2/CH4 Gas Separation by Polyoxometalate Ionic Liquid Confined in Carbon Nanotubes Using Molecular Dynamics Simulation
Title of publication:Industrial and Engineering Chemistry Research
Published in :Molecular dynamics simulation of desalination process using polyoxometalate ionic liquid confined in carbon nanotubes
Title of publication:JOURNAL OF MOLECULAR LIQUIDS
Published in :Molecular dynamics simulation of Pt@Au nanoalloy in various solvents: Investigation of solvation, aggregation, and possible coalescence
Title of publication:JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
Published in :CO2/CH4 Gas Separation by Polyoxometalate Ionic Liquid Confined in Carbon Nanotubes Using Molecular Dynamics Simulation
Title of publication:Industrial and Engineering Chemistry Research
Published in :Polyoxometalate ionic liquid between graphene oxide surfaces as a new membrane in the desalination process: a molecular dynamics study
Title of publication:Physical Chemistry Chemical Physics
Year :2022
Published in :Thermal Stability and Melting Mechanism of Diamond Nanothreads: Insight from Molecular Dynamics Simulation
Title of publication:Colloids and Surfaces A: Physicochemical and Engineering Aspects
Published in :Ag, Au, Pt, and Au-Pt nanoclusters in [N1114][C1SO3] ionic liquid: A molecular dynamics study
Title of publication:JOURNAL OF MOLECULAR LIQUIDS
Published in :Investigation of thermodynamics, and structural, dynamical, and electrical properties of polyoxometalate ionic liquid confined into carbon nanotubes during the melting process using molecular dynamics simulation†
Title of publication:RSC Advances
Published in :Yolk-shell nanoparticles with different cores: A molecular dynamics study
Title of publication:Colloids and Surfaces A: Physicochemical and Engineering Aspects
Published in :Concave Pd-M (M = Co, Ni, Cu, Rh, Ag, Ir, Pt, and Au) nanocubes explored by molecular dynamics simulations: A liquid-like expansion mechanism
Title of publication:Applied Surface Science
Published in :Formation of methane clathrates into fullerene: A molecular dynamics study
Title of publication:JOURNAL OF MOLECULAR LIQUIDS
Published in :Boron Nitride- and Graphene-Supported Trimetallic Yolk-Shell and Hollow Nanoparticles
Title of publication:Industrial and Engineering Chemistry Research
Published in :Investigation of doped carbon nanotubes on desalination process using molecular dynamics simulations
Title of publication:JOURNAL OF MOLECULAR LIQUIDS
Year :2021
Published in :Melting Behavior of Bimetallic and Trimetallic Nanoparticles: A Review of MD Simulation Studies
Title of publication:Topics in Current Chemistry
Published in :Phase transitions in nanostructured water confined in carbon nanotubes by external electric and magnetic fields: a molecular dynamics investigation
Title of publication:RSC Advances
Published in :Molecular dynamics simulation of carbon peapod-like nanomaterials in desalination process
Title of publication:DESALINATION
Published in :Investigation of thermal properties of phase change materials encapsulated into capped carbon nanotubes using molecular dynamics simulations
Title of publication:RSC Advances
Published in :Structure, dynamics, and morphology of nanostructured water confined between parallel graphene surfaces and in carbon nanotubes by applying magnetic and electric fields
Title of publication:Soft Matter
Published in :Phase transitions in nanostructured water confined in carbon nanotubes by external electric and magnetic fields: a molecular dynamics investigation
Title of publication:RSC Advances
Published in :Investigation of thermal properties of phase change materials encapsulated into capped carbon nanotubes using molecular dynamics simulations
Title of publication:RSC Advances
Published in :Structure, dynamics, and morphology of nanostructured water confined between parallel graphene surfaces and in carbon nanotubes by applying magnetic and electric fields
Title of publication:Soft Matter
Published in :Molecular dynamics simulation of carbon peapod-like nanomaterials in desalination process
Title of publication:DESALINATION
Year :2020
Published in :Thermodynamics, Structure, and Dynamic Properties of Nanostructured Water Confined into B‑, N‑, and Si-Doped Graphene Surfaces and Carbon Nanotubes
Title of publication:Industrial and Engineering Chemistry Research
Published in :Stability Pd@Void@M (M=Ni, Ag, and Pt) Yolk-Shell Nanoparticles Controlled by Structural Factors: A Molecular Dynamics Perspective
Title of publication:Colloids and Surfaces A: Physicochemical and Engineering Aspects
Published in :Surface energy, relative stability, and structural properties of Au-Pt, Au-Rh, Au-Cu, and Au-Pd nanoclusters created in inert-gas condensation process using MD simulation
Title of publication:JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
Published in :Thermodynamics, Structure, and Dynamic Properties of Nanostructured Water Confined into B‑, N‑, and Si-Doped Graphene Surfaces and Carbon Nanotubes
Title of publication:Industrial and Engineering Chemistry Research
Published in :Surface energy, relative stability, and structural properties of Au-Pt, Au-Rh, Au-Cu, and Au-Pd nanoclusters created in inert-gas condensation process using MD simulation
Title of publication:JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
Year :2019
Published in :Molecular Dynamics Simulation of Anticancer Drug Delivery from Carbon Nanotube Using Metal Nanowires
Title of publication:JOURNAL OF COMPUTATIONAL CHEMISTRY
Published in :Investigation of temperature and pressure effects on thermodynamics and structural properties of gold nanoparticles formed during the gas condensation procedure
Title of publication:JOURNAL OF MOLECULAR LIQUIDS
Published in :A comparative study of graphite and CNT supported Au-Ag, Au-Pd, Au-Pt and Au-Rh nanoalloys using MD simulation
Title of publication:JOURNAL OF MOLECULAR LIQUIDS
Year :2018
Published in :Ag–Au nanoparticles encapsulated inside porous hollow carbon nanospheres: a molecular dynamics study
Title of publication:NEW JOURNAL OF CHEMISTRY
Published in :Icosahedral Ir, Rh, Pt, and Cu nanoclusters into gold vapor environment: Thermodynamic and structural analysis of the formed core@shell nanoclusters using MD simulations
Title of publication:JOURNAL OF ALLOYS AND COMPOUNDS
Published in :Au–Fe nanoparticles visited by MD simulation: structural and thermodynamic properties affected by chemical composition
Title of publication:NEW JOURNAL OF CHEMISTRY
Published in :Nucleation, coalescence, thermal evolution, and statistical probability of formation of Au/Ir/Pd nanoalloys in gas-phase condensation process
Title of publication:JOURNAL OF MOLECULAR LIQUIDS
Published in :AgPd@Pt nanoparticles with different morphologies of cuboctahedron, icosahedron, decahedron, octahedron, and Marks-decahedron: Insights from Atomistic Simulations
Title of publication:Inorganic Chemistry Frontiers
Published in :Investigation of Possible Formation of Au@M (M = Cu, Ir, Pt, and Rh) Core−Shell Nanoclusters in a Condensation−Coalescence Process Using Molecular Dynamics Simulations
Title of publication:INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
Published in :Thermodynamic, structural, and dynamical properties of nano-confined water using SPC/E and TIP4P models by molecular dynamics simulations
Title of publication:NEW JOURNAL OF CHEMISTRY
Published in :Pt–Co Nanocluster in Hollow Carbon Nanospheres
Title of publication:JOURNAL OF COMPUTATIONAL CHEMISTRY
Published in :Formation of methane clathrates in carbon nanotubes: a molecular dynamics study
Title of publication:NEW JOURNAL OF CHEMISTRY
Published in :Molecular Dynamics Simulation of Liquid Water and Ice Nanoclusters Using a New Effective HFD-Like Model
Title of publication:JOURNAL OF COMPUTATIONAL CHEMISTRY
Published in :Investigation of different effects on the capacity of supercapacitor comprising an ionic liquid between graphene oxide nanosheets
Title of publication:JOURNAL OF MOLECULAR LIQUIDS
Published in :Stability Control of AgPd@Pt Trimetallic Nanoparticles via Ag−Pd Core Structure and Composition: A Molecular Dynamics Study
Title of publication:INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
Published in :Au–Ir nanoalloy nucleation during the gas-phase condensation: a comprehensive MD study including different effects
Title of publication:Inorganic Chemistry Frontiers
Published in :Unexpected Trend for Thermodynamic Stability of Au@void@AgAu Yolk-Shell Nanoparticles: a Molecular Dynamics Study
Title of publication:APPLIED SURFACE SCIENCE
Year :2017
Published in :Competition between Stability of Icosahedral and Cuboctahedral morphologies in Bimetallic Nanoalloys
Title of publication:Physical Chemistry Chemical Physics
Published in :Effect of Pressure on Some Properties of Ag@Pd and Pd@Ag Nanoclusters
Title of publication:JOURNAL OF ALLOYS AND COMPOUNDS
Published in :Effect of systematic addition of the third component on the melting characteristics and structural evolution of binary alloy nanoclusters
Title of publication:JOURNAL OF MOLECULAR LIQUIDS
Published in :Structural Evolution of Pt/Pd Nanoparticles in Condensation Process
Title of publication:JOURNAL OF MOLECULAR LIQUIDS
Published in :Au@void@AgAu Yolk-Shell Nanoparticles with Dominant Strain Effects: a Molecular Dynamics Simulation
Title of publication:Journal of Physical Chemistry Letters
Published in :Delivery of Cisplatin Anti-Cancer Drug from Carbon, Boron Nitride, and Silicon Carbide Nanotubes Forced by Ag-Nanowire: A Comprehensive Molecular Dynamics Study
Title of publication:Molecular Pharmaceutics
Published in :Dynamical investigation of formation of Ni-Pt Nanoclusters in Gas Phase
Title of publication:JOURNAL OF MOLECULAR LIQUIDS
Published in :Different morphologies of aluminum nanoclusters: Effect of pressure on solid-liquid phase transition of the nanoclusters using molecular dynamics simulations
Title of publication:JOURNAL OF MOLECULAR LIQUIDS
Published in :Some properties of solid helium and helium nanoclusters using the effective HFD-like interaction potential: Adsorption and desorption inside carbon nanotube
Title of publication:PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
Published in :Coalescence Process of Gold/Silver Core-Shell Nanoparticles Located on Carbon Nanotube and Graphene Surfaces
Title of publication:JOURNAL OF MOLECULAR LIQUIDS
Published in :Effect of Support on the Coalescence between Ag@Au Nanoalloys using MD Simulations
Title of publication:JOURNAL OF MOLECULAR LIQUIDS
Published in :Investigation of solvation of iron nanoclusters in ionic liquid 1-butyl- 1,1,1-trimethylammonium methane sulfonate using molecular dynamics simulations: Effect of cluster size at different temperatures
Title of publication:JOURNAL OF COLLOID AND INTERFACE SCIENCE
Published in :A Comprehensive Molecular Dynamics investigation on Confinement of PtnCum Nanoclustersinside Carbon Nanotubes
Title of publication:COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
Published in :Density-dependent phase transition in nano-confinement water using molecular dynamics simulation
Title of publication:JOURNAL OF MOLECULAR LIQUIDS
Published in :Injection of mixture of shale gases in a Nanoscale pore of graphite and their displacement by CO2/N2 gases using molecular dynamics study
Title of publication:JOURNAL OF MOLECULAR LIQUIDS
Published in :New Molecular Insight into the Stability of Ni-Pd Hollow Nanoparticles
Title of publication:Inorganic Chemistry Frontiers
Published in :Au@Pt and Pt@Au nanoalloys in the Icosahedral and Cuboctahedral Structures: Which is more Stable?
Title of publication:JOURNAL OF MOLECULAR LIQUIDS
Year :2016
Published in :A comprehensive study of methane/carbon dioxide adsorptive selectivity in different bundle nanotubes
Title of publication:RSC Advances
Published in :Effect of Pt addition to AgeAu bimetallic nanoclusters: A molecular dynamics study of AgeAuePt ternary system
Title of publication:JOURNAL OF ALLOYS AND COMPOUNDS
Published in :Investigation of thermal, structural and dynamical properties of (Aux-Cuy-Niy)N=32,108,256ternary nanosystems: Effect of Au addition to Cu-Ni bimetallic nanoclusters via MD simulation
Title of publication:RSC Advances
Published in :Properties of silver nanoclusters and bulk silver, using a new and accurate HFD-like potential, including many-body interactions: the inversion scheme and molecular dynamics simulation
Title of publication:RSC Advances
Published in :Molecular dynamics simulation of noble gas adsorption on graphite: New effective potentials including many-body interactions
Title of publication:JOURNAL OF MOLECULAR LIQUIDS
Published in :Carbon monoxide adsorption on the single-walled carbon nanotube supported gold–silver nanoalloys
Title of publication:NEW JOURNAL OF CHEMISTRY
Published in :Equation of state and some structural and dynamical properties of the confined Lennard-Jones fluid into carbon nanotube: A molecular dynamics study
Title of publication:PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
Published in :A Modified Thermodynamic Insight to Deliquescence of a Void-Containing Nanocrystal Confirmed by MD Simulation
Title of publication:AICHE JOURNAL
Published in :AunPdm Nanoclusters supported on Bundles of Nanotubes and Graphite surface: a Comprehensive Molecular Dynamics Study
Title of publication:JOURNAL OF ALLOYS AND COMPOUNDS
Published in :Investigation of size dependence of the properties of Cu nanoclusters using molecular dynamics simulations
Title of publication:JOURNAL OF MOLECULAR LIQUIDS
Published in :A Molecular Dynamics Study of the Effect of Substrate on the Thermodynamic Properties of Bounded Pt-Cu Bimetallic Nanoclusters
Title of publication:Physical Chemistry Chemical Physics
Published in :Effects of pressure, nanoalloy size, and nanoalloy mole fraction on melting of Ir-Rh nanoalloys using molecular dynamics simulations
Title of publication:JOURNAL OF ALLOYS AND COMPOUNDS
Published in :Propene Adsorption on Gold-Palladium Nanoalloys Supported on Bundle Nanotubes
Title of publication:RSC Advances
Published in :Nanotube diameter dependency of anisotropic pressure of an ionic liquid confined in a carbon nanotube: A molecular dynamics study for [emim][PF6] case
Title of publication:JOURNAL OF MOLECULAR LIQUIDS
Published in :Phase Transition in Crown-Jewel Structured Au-Ir Nanoalloys with Different Shapes: A Molecular Dynamics Study
Title of publication:Physical Chemistry Chemical Physics
Published in :Investigation of Melting and Freezing of Ag-Au Alloy Nanoclusters Supported on Carbon Nanotube using Molecular Dynamics Simulations
Title of publication:JOURNAL OF MOLECULAR LIQUIDS
Published in :Mo Nanocluster under High Pressure: A Molecular Dynamics Study
Title of publication:JOURNAL OF MOLECULAR LIQUIDS
Year :2015
Published in :Effective potential for many-body interactions in some properties of the HFD-like solids
Title of publication:PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
Published in :Molecular dynamics investigation on the deliquescence of NH4Cl and NH4NO3 nanoparticles under atmospheric conditions
Title of publication:RSC Advances
Published in :Effects of diameter and chirality on structural and dynamical behavior of [EMIM][PF6] encapsulated in carbon nanotube: A molecular dynamics study
Title of publication:JOURNAL OF MOLECULAR LIQUIDS
Published in :Investigation of Thermodynamic, Dynamic and Structural properties of H2 Adsorption on Ag-Au Nanoalloy Supported on Carbon Nanotube
Title of publication:CHEMPHYSCHEM
Published in :Size dependence of the equation of state for Ne nanoclusters from an effective two-body potential via molecular dynamics simulations
Title of publication:RSC Advances
Published in :A new and accurate expression for the radial distribution function of confined Lennard-Jones fluid in carbon nanotubes
Title of publication:RSC Advances
Published in :Investigation of thermal evolution of copper nanoclusters encapsulated in carbon nanotube: A molecular dynamics study
Title of publication:Physical Chemistry Chemical Physics
Published in :Investigation of the melting of ionic liquid [emim] [PF6] confined inside carbon nanotubes using molecular dynamics simulations
Title of publication:RSC Advances
Year :2014
Published in :Accurate equations of state for CF4, CF4–Ar, and CF4–CH4 fluids using two-body and three-body intermolecular potentials from molecular dynamics simulation
Title of publication:JOURNAL OF FLUORINE CHEMISTRY
Published in :Extended many-body potential of Hauschild and Prausnitz for pure HFD-like fluids
Title of publication:PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
Published in :Equation of state, elastic constants, and melting curve of solid neonusing an effective two-body potential including quantum corrections
Title of publication:FLUID PHASE EQUILIBRIA
Published in :New inversion and ab initio intermolecular potentials for supercriticalfluorine: Calculation of some properties and MD simulationS
Title of publication:JOURNAL OF SUPERCRITICAL FLUIDS
Published in :Accurate melting temperatures for Ne nanoclusters and bulk from an effective two-body potential via molecular dynamics simulations
Title of publication:FLUID PHASE EQUILIBRIA
Published in :An extended expression for the radial distribution function of HFD-like fluid for investigation of many-body and quantum effects in some transport properties
Title of publication:JOURNAL OF MOLECULAR LIQUIDS
Year :2010
Published in :Computation of some thermodynamic transport, structural properties, and new equation of state for fluid neon using a new intermolecular potential from molecular dynamics simulation
Title of publication:THEORETICAL CHEMISTRY ACCOUNTS
Published in :Computation of some thermodynamic, structural, and transport properties of fluid oxygen using two-body and three-body intermolecular potentials from molecular dynamics simulation
Title of publication:CHEMICAL PHYSICS
Published in :Computation of some thermodynamic properties of helium-neon and helium-krypton fluid mixtures using molecular dynamics simulation
Title of publication:FLUID PHASE EQUILIBRIA
Year :2009
Published in :Quantum computation of the properties of helium using two-body and three-body intermolecular potentials: a molecular dynamics study
Title of publication:THEORETICAL CHEMISTRY ACCOUNTS
Published in :Computation of some thermodynamic properties of nitrogen using a new intermolecular potential from molecular dynamics simulation
Title of publication:CHEMICAL PHYSICS
Year :2006
Published in :Determination of potential energy functions of CO–CO, CO2–CO2, and N2O–N2O and calculation of their transport properties
Title of publication:CHEMICAL PHYSICS
Published in :Molecular Dynamics Simulation of Argon, Krypton, and Xenon Using Two-Body and Three-Body Intermolecular Potentials
Title of publication:Journal of Chemical Theory and Computation
Published in :Prediction of surface tension of HFD-like fluids using the Fowler approximation
Title of publication:CHEMICAL PHYSICS
Published in :Determination of potential energy functions and calculation transport properties of oxygen and nitric oxide via the inversion of reduced viscosity collision integrals at zero pressure
Title of publication:CHEMICAL PHYSICS
Year :2005
Published in :New regularities and an equation of state for liquids
Title of publication:FLUID PHASE EQUILIBRIA
Published in :An accurate expression for radial distribution function of the Lennard-Jones fluid
Title of publication:CHEMICAL PHYSICS
Year :2003
Published in :Determination of Potential Energy Function of CF4 – CF4 via the Inversion of Reduced Viscosity Collision Integrals at Zero Pressure
Title of publication:INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
Published in :Determination of potential energy function of methane via the inversion of reduced viscosity collision integrals at zero pressure
Title of publication:JOURNAL OF MOLECULAR LIQUIDS
