How does graphene nanosheet affect the pharmaceutical adsorption? A comprehensive insight from molecular dynamics simulation, quantum mechanics and experimental study

Author(s):

Rahele Rostamian ◽

Negar Amiri ◽

Hassan Behnejad

Keyword(s):

Molecular Dynamics ◽

Experimental Study ◽

Quantum Mechanics ◽

Dynamics Simulation ◽

Graphene Nanosheet

Corrosion mechanism of sulfate, chloride, and tetrafluoroborate ions interacted with Ni-19 wt% Cr coating: A combined experimental study and molecular dynamics simulation

Journal of Molecular Liquids ◽

10.1016/j.molliq.2020.114243 ◽

2020 ◽

Vol 319 ◽

pp. 114243 ◽

Author(s):

Zhina Razaghi ◽

Milad Rezaei

Keyword(s):

Molecular Dynamics ◽

Experimental Study ◽

Dynamics Simulation ◽

Corrosion Mechanism ◽

Cr Coating

Combination of molecular dynamics simulation, COSMO-RS, and experimental study to understand extraction of naphthenic acid

Separation and Purification Technology ◽

10.1016/j.seppur.2021.119810 ◽

2022 ◽

Vol 280 ◽

pp. 119810

Author(s):

Plácido Arenas ◽

Inmaculada Suárez ◽

Baudilio Coto

Keyword(s):

Molecular Dynamics ◽

Experimental Study ◽

Naphthenic Acid ◽

New detailed insights on the role of a novel praseodymium nanofilm on the polymer/steel interfacial adhesion bonds in dry and wet conditions: An integrated molecular dynamics simulation and experimental study

Journal of the Taiwan Institute of Chemical Engineers ◽

10.1016/j.jtice.2018.01.013 ◽

2018 ◽

Vol 85 ◽

pp. 221-236 ◽

Cited By ~ 21

Author(s):

Ghasem Bahlakeh ◽

Bahram Ramezanzadeh ◽

Mohammad Ramezanzadeh

Keyword(s):

Molecular Dynamics ◽

Experimental Study ◽

Interfacial Adhesion ◽

Dynamics Simulation ◽

Dry And Wet Conditions

Structure-Function Studies of DNA Damage Using ab Initio Quantum Mechanics and Molecular Dynamics Simulation

Annals of the New York Academy of Sciences ◽

10.1111/j.1749-6632.1994.tb52799.x ◽

1994 ◽

Vol 726 (1 DNA Damage) ◽

pp. 71-91 ◽

Cited By ~ 7

Author(s):

JOHN MILLER ◽

KAROL MIASKIEWICZ ◽

ROMAN OSMAN

Keyword(s):

Molecular Dynamics ◽

Dna Damage ◽

Quantum Mechanics ◽

Structure Function ◽

Ab Initio ◽

Mechanically Strengthened Amorphous Silicon by Phosphorus: A Molecular Dynamics Simulation and Experimental Study

DEStech Transactions on Engineering and Technology Research ◽

10.12783/dtetr/eeec2018/26884 ◽

2019 ◽

Author(s):

Bin Liu ◽

Yanjiao Li ◽

Yingjuan Yue ◽

Yi Tao ◽

Zhongbao Qin ◽

...

Keyword(s):

Molecular Dynamics ◽

Experimental Study ◽

Amorphous Silicon ◽

Molecular dynamics simulation and experimental study on Si3N4-GCr15 of thin film lubrication

IOP Conference Series Materials Science and Engineering ◽

10.1088/1757-899x/399/1/012035 ◽

2018 ◽

Vol 399 ◽

pp. 012035

Author(s):

Z Lixiu ◽

L Bing ◽

W Junhai ◽

T Tian ◽

S Qinghua

Keyword(s):

Thin Film ◽

Molecular Dynamics ◽

Experimental Study ◽

Dynamics Simulation ◽

Thin Film Lubrication ◽

Film Lubrication

Mechanisms of friction and wear reduction by h-BN nanosheet and spherical W nanoparticle additives to base oil: Experimental study and molecular dynamics simulation

Tribology International ◽

10.1016/j.triboint.2020.106493 ◽

2020 ◽

Vol 151 ◽

pp. 106493 ◽

Author(s):

A.V. Bondarev ◽

A. Fraile ◽

T. Polcar ◽

D.V. Shtansky

Keyword(s):

Molecular Dynamics ◽

Experimental Study ◽

Friction And Wear ◽

Dynamics Simulation ◽

Base Oil ◽

Wear Reduction ◽

Nanoparticle Additives

Different Behaviors of Glutathione in Aqueous and DMSO Solutions: Molecular Dynamics Simulation and NMR Experimental Study

Journal of Solution Chemistry ◽

10.1007/s10953-011-9752-9 ◽

2011 ◽

Vol 40 (10) ◽

pp. 1784-1795 ◽

Cited By ~ 5

Author(s):

Rong Zhang ◽

Wenjuan Wu ◽

Sanlai Luo

Keyword(s):

Molecular Dynamics ◽

Experimental Study ◽

Molecular dynamics simulation and experimental study of the bonding properties of polymer binders in 3D powder printed hydroxyapatite bioceramic bone scaffolds

Ceramics International ◽

10.1016/j.ceramint.2017.07.082 ◽

2017 ◽

Vol 43 (16) ◽

pp. 13702-13709 ◽

Cited By ~ 28

Author(s):

Qinghua Wei ◽

Yanen Wang ◽

Weihong Chai ◽

Yingfeng Zhang ◽

Xiongbiao Chen

Keyword(s):

Molecular Dynamics ◽

Experimental Study ◽

Dynamics Simulation ◽

Bone Scaffolds ◽

Polymer Binders ◽

Bonding Properties

Evaluation of the intermolecular interactions and polymorphism of mefenamic acid crystals in N,N-dimethyl formamide solution: A molecular dynamics simulation and experimental study

Comptes Rendus Chimie ◽

10.1016/j.crci.2019.08.005 ◽

2019 ◽

Vol 22 (11-12) ◽

pp. 771-778 ◽

Author(s):

Siti Kholijah Abdul Mudalip ◽

Fatmawati Adam ◽

Mohd Rushdi Abu Bakar

Keyword(s):

Molecular Dynamics ◽

Experimental Study ◽

Intermolecular Interactions ◽

Mefenamic Acid ◽

Dynamics Simulation ◽

Dimethyl Formamide ◽

Formamide Solution