Investigation of the adsorption properties of gemcitabine anticancer drug with metal-doped boron nitride fullerenes as a drug-delivery carrier: a DFT study

First-principles study of the adsorption of chlormethine anticancer drug on C24, B12N12 and B12C6N6 nanocages

(2021) Md. Rakib Hossain et al.   Computational and Theoretical Chemistry

Adsorption behavior of 5-aminosalicylic acid drug on the B12N12, AlB11N12 and GaB11N12 nanoclusters: A comparative DFT study

(2020) Hang Zhu et al.   INORGANIC CHEMISTRY COMMUNICATIONS

Quantum mechanical simulation of Chloroquine drug interaction with C60 fullerene for treatment of COVID-19

(2020) Samaneh Bagheri Novir et al.   CHEMICAL PHYSICS LETTERS

DFT and QTAIM investigations of the adsorption of chlormethine anticancer drug on the exterior surface of pristine and transition metal functionalized boron nitride fullerene

(2020) Md. Rakib Hossain et al.   JOURNAL OF MOLECULAR LIQUIDS

The influence of nanoparticulate drug delivery systems in drug therapy

(2020) Nafiu Aminu et al.   JOURNAL OF DRUG DELIVERY SCIENCE AND TECHNOLOGY

Effect of different topological structures (D-π-D and D-π-A-π-D) on the optoelectronic properties of benzo[2,1-B:3,4-B́]dithiophene based donor molecules toward organic solar cells

(2019) Shamsa Bibi et al.   SOLAR ENERGY

A comparative theoretical study on the interaction of pure and carbon atom substituted boron nitride fullerenes with ifosfamide drug

(2019) Alireza Soltani et al.   JOURNAL OF MOLECULAR LIQUIDS

Flutamide drug interaction studies on graphdiyne nanotube – A first-principles study

(2019) V. Nagarajan et al.   Computational and Theoretical Chemistry

Gemcitabine Combination Nano Therapies for Pancreatic Cancer

(2019) Kamalika Samanta et al.   Pharmaceutics

The thermodynamic, quantum, AIM and NBO study of the interaction of pyrazinamide drug with the pristine and transition metal-doped B12P12

(2019) Mahdi Rezaei-Sameti et al.   ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY

Boron nitride B11N12M+ (M = B, Al, Ga, and In) nanocages as a catalyst for CO oxidation by N2O: A density functional study

(2019) Xiufang Hou et al.   Computational and Theoretical Chemistry

The encapsulation of the gemcitabine anticancer drug into grapheme nest: a theoretical study

(2018) Marwa Mlaouah et al.   JOURNAL OF MOLECULAR MODELING

Nanocarrier for levodopa Parkinson therapeutic drug; comprehensive benserazide analysis

(2018) Mehdi Yoosefian et al.   Artificial Cells Nanomedicine and Biotechnology

Metal-Free Reduction of NO over a Fullerene-like Boron Nitride Nanocluster: A Mechanistic Study by DFT Calculations

(2018) Mehdi D. Esrafili et al.   ChemistrySelect

Adsorption behavior of metformin drug on boron nitride fullerenes: Thermodynamics and DFT studies

(2018) A.S. Ghasemi et al.   JOURNAL OF MOLECULAR LIQUIDS

The mechanism of hydrogen adsorption on transition metal dichalcogenides as hydrogen evolution reaction catalyst

(2017) Jinsong Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Novel sodium dodecyl sulfate-assisted synthesis of Zn 3 V 2 O 8 nanostructures via a simple route

(2016) Fatemeh Mazloom et al.   JOURNAL OF MOLECULAR LIQUIDS

Electronic and optical properties of 5-AVA-functionalized BN nanoclusters: a DFT study

(2016) Alireza Soltani et al.   NEW JOURNAL OF CHEMISTRY

Controlling phase transition for single-layer MTe2 (M = Mo and W): modulation of the potential barrier under strain

(2016) H. H. Huang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A DFT study on electronic and optical properties of aspirin-functionalized B12N12 fullerene-like nanocluster

(2016) Esmail Vessally et al.   STRUCTURAL CHEMISTRY

A DFT study on the interaction between 5-fluorouracil and B12N12 nanocluster

(2016) Masoud Bezi Javan et al.   RSC Advances

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

(2015) Sandeep Kumar Vashist et al.   CARBON

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

(2014) Qunhong Weng et al.   ACS Nano

Theoretical characterization and design of small molecule donor material containing naphthodithiophene central unit for efficient organic solar cells

(2013) Yu-Ai Duan et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

(2011) Julia Contreras-García et al.   Journal of Chemical Theory and Computation

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

A comprehensive decomposition analysis of stabilization energy (CDASE) and its application in locating the rate-determining step of multi-step reactions

(2009) Priyanka Bagaria et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes:  Conventional versus Long-Range Hybrids

(2007) Denis Jacquemin et al.   Journal of Chemical Theory and Computation