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

Boron Nitride Nanoparticles with a Petal-Like Surface as Anticancer Drug-Delivery Systems

(2015) Irina V. Sukhorukova et al.   ACS Applied Materials & Interfaces

Adsorption of oxazole and isoxazole on BNNT surface: A DFT study

(2015) Jasleen Kaur et al.   APPLIED SURFACE SCIENCE

Recent advances in electrochemical biosensing schemes using graphene and graphene-based nanocomposites

(2015) Sandeep Kumar Vashist et al.   CARBON

Adsorption characteristics of diclofenac and sulfamethoxazole to graphene oxide in aqueous solution

(2015) Seung-Woo Nam et al.   CHEMOSPHERE

Interaction of carbohydrate modified boron nitride nanotubes with living cells

(2015) Melis Emanet et al.   COLLOIDS AND SURFACES B-BIOINTERFACES

Non-covalent functionalization of hexagonal boron nitride nanosheets with guanine

(2015) E. Chigo Anota et al.   JOURNAL OF MOLECULAR MODELING

Intrinsic Ladders of Affinity for Amino-Acid-Analogues on Boron Nitride Nanomaterials: A B3LYP-D2* Periodic Study

(2015) Albert Rimola   Journal of Physical Chemistry C

Performance of Dispersion-Corrected DFT for the Weak Interaction between Aromatic Molecules and Extended Carbon-Based Systems

(2015) Doreen Mollenhauer et al.   Journal of Physical Chemistry C

Physisorption of benzene derivatives on graphene: critical roles of steric and stereoelectronic effects of the substituent

(2015) Pan-Pan Zhou et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical study of the adsorption of aromatic units on carbon allotropes including explicit (empirical) DFT dispersion corrections and implicitly dispersion-corrected functionals: the pyridine case

(2015) Nicolás Ramos-Berdullas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Noncovalent Molecular Doping of Two-Dimensional Materials

(2015) Bo Cai et al.   ChemNanoMat

Highly Water-Soluble, Porous, and Biocompatible Boron Nitrides for Anticancer Drug Delivery

(2014) Qunhong Weng et al.   ACS Nano

Covalently functionalized graphene sheets with biocompatible natural amino acids

(2014) Shadpour Mallakpour et al.   APPLIED SURFACE SCIENCE

BNNTs under the influence of external electric field as potential new drug delivery vehicle of Glu, Lys, Gly and Ser amino acids: A first-principles study

(2014) Davood Farmanzadeh et al.   APPLIED SURFACE SCIENCE

Interaction of vitamins A, B1, C, B3 and D with zigzag and armchair boron nitride nanotubes: A DFT study

(2014) Davood Farmanzadeh et al.   COMPTES RENDUS CHIMIE

Accurate Prediction of Adsorption Energies on Graphene, Using a Dispersion-Corrected Semiempirical Method Including Solvation

(2014) Mark A. Vincent et al.   Journal of Chemical Information and Modeling

Graphene-based materials: Fabrication and application for adsorption in analytical chemistry

(2014) Xin Wang et al.   JOURNAL OF CHROMATOGRAPHY A

Stability of Nucleobases and Base Pairs Adsorbed on Graphyne and Graphdiyne

(2014) S. Chandra Shekar et al.   Journal of Physical Chemistry C

Size-dependent decomposition temperature of nanoparticles: A theoretical and experimental study

(2014) Shanshan Wang et al.   PHYSICA B-CONDENSED MATTER

How accurate are the popular PCM/GB continuum solvation models for calculating the solvation energies of amino acid side-chain analogs?

(2014) Mingwei Wen et al.   THEORETICAL CHEMISTRY ACCOUNTS

Are Solvent and Dispersion Effects Crucial in Olefin Polymerization DFT Calculations? Some Insights from Propylene Coordination and Insertion Reactions with Group 3 and 4 Metallocenes

(2014) Ludovic Castro et al.   ACS Catalysis

A dispersion-corrected DFT study on adsorption of battery active materials anthraquinone and its derivatives on monolayer graphene and h-BN

(2014) Yang-Xin Yu   Journal of Materials Chemistry A

A review on applications of carbon nanotubes and graphenes as nano-resonator sensors

(2013) Quan Wang et al.   COMPUTATIONAL MATERIALS SCIENCE

Experimental and theoretical investigations of the ligand structure of water-soluble CdTe nanocrystals

(2013) Susanne Leubner et al.   DALTON TRANSACTIONS

Interaction of Nucleobases and Aromatic Amino Acids with Graphene Oxide and Graphene Flakes

(2013) Hakkim Vovusha et al.   Journal of Physical Chemistry Letters

Environmental applications using graphene composites: water remediation and gas adsorption

(2013) K. Christian Kemp et al.   Nanoscale

GGA-based analysis of the metformin adsorption on BN nanotubes

(2013) Ernesto Chigo Anota et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Fast and accurate computational modeling of adsorption on graphene: a dispersion interaction challenge

(2013) Evgeniy G. Gordeev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Boron Nitride Nanotubes: Biocompatibility and Potential Spill-Over in Nanomedicine

(2013) Gianni Ciofani et al.   Small

A theoretical study on the importance of steric effects, electronic properties, interaction and solvation energies in the ‘host–guest’ chemistry of protonated azacryptands and halide anions

(2013) Sadegh Salehzadeh et al.   TETRAHEDRON

Recent advancements of graphene in biomedicine

(2013) Huacheng Zhang et al.   Journal of Materials Chemistry B

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

Cell specific cytotoxicity and uptake of graphene nanoribbons

(2012) Sayan Mullick Chowdhury et al.   BIOMATERIALS

Engineering Nanomaterials for Biomedical Applications Requires Understanding the Nano-Bio Interface: A Perspective

(2012) Jennifer E. Gagner et al.   Journal of Physical Chemistry Letters

Low-dimensional boron nitride nanomaterials

(2012) Amir Pakdel et al.   Materials Today

Modifying a graphene layer by a thymine or a uracil nucleobase: DFT studies

(2012) Mahmoud Mirzaei et al.   SUPERLATTICES AND MICROSTRUCTURES

LDA approximation based analysis of the adsorption of O3 by boron nitride sheet

(2011) E. Chigo Anota et al.   EUROPEAN PHYSICAL JOURNAL D

Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes

(2011) Sílvia Osuna et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Sensitivity of Boron Nitride Nanotubes toward Biomolecules of Different Polarities

(2011) Saikat Mukhopadhyay et al.   Journal of Physical Chemistry Letters

Ab initio theoretical study of non-covalent adsorption of aromatic molecules on boron nitride nanotubes

(2011) Yu Zhao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Boron Nitride Nanotubes and Nanosheets

(2010) Dmitri Golberg et al.   ACS Nano

Boron nitride nanotube reinforced polylactide–polycaprolactone copolymer composite: Mechanical properties and cytocompatibility with osteoblasts and macrophages in vitro

(2010) Debrupa Lahiri et al.   Acta Biomaterialia

Exploring the interaction between the boron nitride nanotube and biological molecules

(2010) Chih-Kai Yang   COMPUTER PHYSICS COMMUNICATIONS

Theoretical study of noncovalent functionalization of BN nanotubes by various aromatic molecules

(2010) Jing-xiang Zhao et al.   DIAMOND AND RELATED MATERIALS

Continuum Solvation Models: What Else Can We Learn from Them?

(2010) Benedetta Mennucci   Journal of Physical Chemistry Letters

Theoretical study of physisorption of nucleobases on boron nitride nanotubes: a new class of hybrid nano-biomaterials

(2010) Saikat Mukhopadhyay et al.   NANOTECHNOLOGY

Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term

(2010) Bartolomeo Civalleri et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab initio study of the binding of collagen amino acids to graphene and A-doped (A=H, Ca) graphene

(2010) Claudio Cazorla   THIN SOLID FILMS

Toward Understanding Amino Acid Adsorption at Metallic Interfaces: A Density Functional Theory Study

(2009) Gongyi Hong et al.   ACS Applied Materials & Interfaces

Density functional theory calculations and molecular dynamics simulations of the adsorption of biomolecules on graphene surfaces

(2009) Wu Qin et al.   BIOMATERIALS

Boron Nitride Nanotubes Are Noncytotoxic and Can Be Functionalized for Interaction with Proteins and Cells

(2009) Xing Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Tuning the Graphene Work Function by Electric Field Effect

(2009) Young-Jun Yu et al.   NANO LETTERS

The electronic properties of graphene

(2009) A. H. Castro Neto et al.   REVIEWS OF MODERN PHYSICS

Cytocompatibility, interactions, and uptake of polyethyleneimine-coated boron nitride nanotubes by living cells: Confirmation of their potential for biomedical applications

(2008) Gianni Ciofani et al.   BIOTECHNOLOGY AND BIOENGINEERING

Adsorption of Hydroxyl- and Amino-Substituted Aromatics to Carbon Nanotubes

(2008) Wei Chen et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Applications of nanomaterials inside cells

(2008) Jinhao Gao et al.   Nano Today

Ultrahigh electron mobility in suspended graphene

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