DFT Calculations and Molecular Dynamics Simulation Study on the Adsorption of 5-Fluorouracil Anticancer Drug on Graphene Oxide Nanosheet as a Drug Delivery Vehicle

Molecular simulation of pH-dependent diffusion, loading, and release of doxorubicin in graphene and graphene oxide drug delivery systems

(2016) Mina Mahdavi et al.   Journal of Materials Chemistry B

The analysis of electronic structures, adsorption properties, NBO, QTAIM and NMR parameters of the adsorbed hydrogen sulfide on various sites of the outer surface of aluminum phosphide nanotube: a DFT study

(2015) Maryam Zaboli et al.   STRUCTURAL CHEMISTRY

Electronic structures, intramolecular hydrogen bond interaction, and aromaticity of substituted 4-amino-3-penten-2-one in ground and electronic excited state

(2014) Mahnaz Shahabi et al.   STRUCTURAL CHEMISTRY

Effect of the microhydration on the tautomerism in the anticarcinogenic drug 5-fluorouracil and relationships with other 5-haloderivatives

(2013) S. Muñoz Freán et al.   JOURNAL OF MOLECULAR STRUCTURE

DFT modeling of the covalent functionalization of graphene: from ideal to realistic models

(2013) D. W. Boukhvalov   RSC Advances

Polarizable continuum model

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

Exfoliation of Graphite Oxide in Propylene Carbonate and Thermal Reduction of the Resulting Graphene Oxide Platelets

(2010) Yanwu Zhu et al.   ACS Nano

Real time monitoring of the drug release of rhodamine B on graphene oxide

(2010) Renyun Zhang et al.   CARBON

Molecular Dynamics of DNA: Comparison of Force Fields and Terminal Nucleotide Definitions

(2010) Clarisse G. Ricci et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Reduced Graphene Oxide/Poly(3-hexylthiophene) Supramolecular Composites

(2009) Anindarupa Chunder et al.   MACROMOLECULAR RAPID COMMUNICATIONS

Polymer Brushes via Controlled, Surface-Initiated Atom Transfer Radical Polymerization (ATRP) from Graphene Oxide

(2009) Sun Hwa Lee et al.   MACROMOLECULAR RAPID COMMUNICATIONS

Functional Graphene Oxide as a Nanocarrier for Controlled Loading and Targeted Delivery of Mixed Anticancer Drugs

(2009) Liming Zhang et al.   Small

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption of direct dyes from aqueous solutions by carbon nanotubes: Determination of equilibrium, kinetics and thermodynamics parameters

(2008) Chao-Yin Kuo et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Modeling of Graphite Oxide

(2008) D. W. Boukhvalov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

PEGylated Nanographene Oxide for Delivery of Water-Insoluble Cancer Drugs

(2008) Zhuang Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nano-graphene oxide for cellular imaging and drug delivery

(2008) Xiaoming Sun et al.   Nano Research

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Synthesis and Solid-State NMR Structural Characterization of 13C-Labeled Graphite Oxide

(2008) W. Cai et al.   SCIENCE

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE