Adsorption behaviour of metronidazole drug molecule on the surface of hydrogenated graphene, boron nitride and boron carbide nanosheets in gaseous and aqueous medium: A comparative DFT and QTAIM insight

Theoretical investigation of thioguanine isomers anticancer drug adsorption treatment on B12N12 nanocage

(2020) Motahareh Noormohammadbeigi et al.   Materials Research Express

Borophene as an electronic sensor for metronidazole drug: A computational study

(2020) Chi Xiao et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

A DFT study on the geometrical structures, electronic, and spectroscopic properties of inverse sandwich monocyclic boron nanoclusters ConBm (n = 1.2; m = 6–8)

(2020) Siraj Ud Daula Shamim et al.   JOURNAL OF MOLECULAR MODELING

High selectivity of cyclic tetrapyrrole over tetrafuran and tetrathiophene toward toxic chemicals; A first-principles study

(2020) Hasnain Sajid et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Efficient preparation of nitrogen-doped fluorescent carbon dots for highly sensitive detection of metronidazole and live cell imaging

(2020) Guodong Ren et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

An ab initio study of the B35 boron nanocluster for application as atmospheric gas (NO,NO2,N2O,NH3) sensor

(2020) Md. Arafat Hossain et al.   CHEMICAL PHYSICS LETTERS

Studying metal-doped graphene nanosheet as a drug carrier for anticancer drug β-lapachone using Density Functional Theory (DFT)

(2019) Zahra Khodadadi et al.   Materials Research Express

Hexagonal boron nitride nanosheet as novel drug delivery system for anticancer drugs: Insights from DFT calculations and molecular dynamics simulations

(2019) Morteza Vatanparast et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Sorption mechanism and dynamic behavior of graphene oxide as an effective adsorbent for the removal of chlorophenol based environmental-hormones: A DFT and MD simulation study

(2019) Dongli Wei et al.   CHEMICAL ENGINEERING JOURNAL

Boron trifluoride interaction studies on graphdiyne nanotubes – A first-principles insight

(2019) J. Princy Maria et al.   CHEMICAL PHYSICS LETTERS

DFT studies on the interactions of pristine, Al and Ga-doped boron nitride nanosheets with CH3X (X=F, Cl and Br)

(2019) Ebrahim Nemati-Kande et al.   JOURNAL OF MOLECULAR STRUCTURE

Coagulation mechanisms of humic acid in metal ions solution under different pH conditions: A molecular dynamics simulation

(2019) Yuejie Ai et al.   SCIENCE OF THE TOTAL ENVIRONMENT

DFT study of adsorption behavior of NO, CO, NO 2 , and NH 3 molecules on graphene-like BC 3 : A search for highly sensitive molecular sensor

(2018) Sadegh Mehdi Aghaei et al.   APPLIED SURFACE SCIENCE

Assessment of the adsorption mechanism of Flutamide anticancer drug on the functionalized single-walled carbon nanotube surface as a drug delivery vehicle: An alternative theoretical approach based on DFT and MD

(2018) Maedeh Kamel et al.   APPLIED SURFACE SCIENCE

Adsorption behavior of amphetamine on the inorganic BC 3 nanotube and nanosheet: DFT studies

(2018) Ahmad Reza Moosavi-zare et al.   INORGANIC CHEMISTRY COMMUNICATIONS

AlN and AlP doped graphene quantum dots as novel drug delivery systems for 5-fluorouracil drug: Theoretical studies

(2018) Morteza Vatanparast et al.   JOURNAL OF FLUORINE CHEMISTRY

The ClCN adsorption on the pristine and Al-doped boron nitride nanosheet, nanocage, and nanocone: Density functional studies

(2018) E. Vessally et al.   THIN SOLID FILMS

Adsorption of mercaptopurine drug on the BN nanotube, nanosheet and nanocluster: a density functional theory study

(2018) Saeed Amir Aslanzadeh   MOLECULAR PHYSICS

Multifunctional fluorescent PEGylated fluorinated graphene for targeted drug delivery: An experiment and DFT study

(2018) Peiwei Gong et al.   DYES AND PIGMENTS

Screening of the structural, topological, and electronic properties of the functionalized Graphene nanosheets as potential Tegafur anticancer drug carriers using DFT method

(2017) Mahnaz Shahabi et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Theoretical study of solvent and co-solvent effects on the interaction of Flutamide anticancer drug with Carbon nanotube as a drug delivery system

(2017) Maedeh Kamel et al.   JOURNAL OF MOLECULAR LIQUIDS

Computational studies on the interactions of glycine amino acid with graphene, h-BN and h-SiC monolayers

(2017) H. Tavassoli Larijani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Chemisorption of NO on Pt-decorated graphene as modified nanostructure media: A first principles study

(2016) Ali Shokuhi Rad et al.   APPLIED SURFACE SCIENCE

Functionalized hexagonal boron nitride nanomaterials: emerging properties and applications

(2016) Qunhong Weng et al.   CHEMICAL SOCIETY REVIEWS

Application of carbon nanostructures toward SO2and SO3adsorption: a comparison between pristine graphene and N-doped graphene by DFT calculations

(2016) Ali Shokuhi Rad et al.   Journal of Sulfur Chemistry

Theoretical study of adsorption of amino acids on graphene and BN sheet in gas and aqueous phase with empirical DFT dispersion correction

(2016) Preeti Singla et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Al-doped graphene as a new nanostructure adsorbent for some halomethane compounds: DFT calculations

(2016) Ali Shokuhi Rad   SURFACE SCIENCE

Adsorption of C2H2 and C2H4 on Pt-decorated graphene nanostructure: Ab-initio study

(2016) Ali Shokuhi Rad   SYNTHETIC METALS

First principles study of Al-doped graphene as nanostructure adsorbent for NO 2 and N 2 O: DFT calculations

(2015) Ali Shokuhi Rad   APPLIED SURFACE SCIENCE

Adsorption of acetyl halide molecules on the surface of pristine and Al-doped graphene: Ab initio study

(2015) Ali Shokuhi Rad et al.   APPLIED SURFACE SCIENCE

Sensing behavior of BN nanosheet toward nitrous oxide: A DFT study

(2015) Marjaneh Samadizadeh et al.   CHINESE CHEMICAL LETTERS

Lewis acid-base surface interaction of some boron compounds with N-doped graphene; first principles study

(2015) Ali Shokuhi Rad et al.   CURRENT APPLIED PHYSICS

Metronidazole-triazole conjugates: Activity against Clostridium difficile and parasites

(2015) Angie M. Jarrad et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Al-doped graphene as modified nanostructure sensor for some ether molecules: Ab-initio study

(2015) Ali Shokuhi Rad   SYNTHETIC METALS

Density functional study of Al-doped graphene nanostructure towards adsorption of CO, CO2 and H2O

(2015) Ali Shokuhi Rad et al.   SYNTHETIC METALS

Interaction of methanol with some aniline and pyrrole derivatives: DFT calculations

(2015) Ali Shokuhi Rad et al.   SYNTHETIC METALS

Synthesis of large-area multilayer hexagonal boron nitride for high material performance

(2015) Soo Min Kim et al.   Nature Communications

Chemical nature of boron and nitrogen dopant atoms in graphene strongly influences its electronic properties

(2014) Petr Lazar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Detection of metronidazole and ronidazole from environmental Samples by surface enhanced Raman spectroscopy

(2014) Caiqin Han et al.   TALANTA

Understanding the Interaction of Nucleobases with Chiral Semiconducting Single-Walled Carbon Nanotubes: An Alternative Theoretical Approach Based on Density Functional Reactivity Theory

(2013) Amrit Sarmah et al.   Journal of Physical Chemistry C

Effects of Al Doping and Double-Antisite Defect on the Adsorption of HCN on a BC2N Nanotube: Density Functional Theory Studies

(2013) Ali Ahmadi Peyghan et al.   Journal of Physical Chemistry C

A DFT study on the functionalization of a BN nanosheet with PCX, (PC=phenyl carbamate, X=OCH3, CH3, NH2, NO2 and CN)

(2012) Javad Beheshtian et al.   APPLIED SURFACE SCIENCE

A simple approach to covalent functionalization of boron nitride nanotubes

(2012) Gianni Ciofani et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

A novel composite film derived from cysteic acid and PDDA-functionalized graphene: Enhanced sensing material for electrochemical determination of metronidazole

(2012) Weilu Liu et al.   TALANTA

Polarizable continuum model

(2012) Benedetta Mennucci   Wiley Interdisciplinary Reviews-Computational Molecular Science

On the complementarity of comprehensive decomposition analysis of stabilization energy (CDASE) – Scheme and supermolecular approach

(2011) Amrit Sarmah et al.   CHEMICAL PHYSICS

Synthesis of Monolayer Hexagonal Boron Nitride on Cu Foil Using Chemical Vapor Deposition

(2011) Ki Kang Kim et al.   NANO LETTERS

Structural and electronic properties of hydrogen adsorptions on BC3sheet and graphene: a comparative study

(2011) Feng-Chuan Chuang et al.   NANOTECHNOLOGY

The improvement of the adsorption abilities of some gas molecules on g-BN sheet by carbon doping

(2011) Xiaohui Deng et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Theoretical study of aluminum nitride nanotubes for chemical sensing of formaldehyde

(2011) Ali Ahmadi et al.   SENSORS AND ACTUATORS B-CHEMICAL

Graphene and graphene oxide: biofunctionalization and applications in biotechnology

(2011) Ying Wang et al.   TRENDS IN BIOTECHNOLOGY

Green synthesis of novel quinoline based imidazole derivatives and evaluation of their antimicrobial activity

(2011) N.C. Desai et al.   Journal of Saudi Chemical Society

Thermal transport in hexagonal boron nitride nanoribbons

(2010) Tao Ouyang et al.   NANOTECHNOLOGY

CDASE—A reliable scheme to explain the reactivity sequence between Diels–Alder pairs

(2010) Soumen Saha et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic structures of BC3 nanoribbons

(2009) Yi Ding et al.   APPLIED PHYSICS LETTERS

Tuning Electronic Properties of Hydro-Boron−Carbon Compounds by Hydrogen and Boron Contents: A First Principles Study

(2009) Yi Ding et al.   Journal of Physical Chemistry C

Energy gaps and a zero-field quantum Hall effect in graphene by strain engineering

(2009) F. Guinea et al.   Nature Physics

Barrier-free substitutional doping of graphene sheets with boron atoms:Ab initiocalculations

(2009) Renato B. Pontes et al.   PHYSICAL REVIEW B

Graphene: Status and Prospects

(2009) A. K. Geim   SCIENCE

Highly conducting graphene sheets and Langmuir–Blodgett films

(2008) Xiaolin Li et al.   Nature Nanotechnology

Current saturation in zero-bandgap, top-gated graphene field-effect transistors

(2008) Inanc Meric et al.   Nature Nanotechnology

Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene

(2008) C. Lee et al.   SCIENCE

Ultrahigh electron mobility in suspended graphene

(2008) K.I. Bolotin et al.   SOLID STATE COMMUNICATIONS

cclib: A library for package-independent computational chemistry algorithms

(2007) Noel M. O'boyle et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY