Toward efficient enantioseparation of ibuprofen isomers using chiral BNNTs: Dispersion corrected DFT calculations and DFTB molecular dynamic simulations

Molecular dynamics simulation of separation of water/methanol and water/ethanol mixture using boron nitride nanotubes

(2021) Jafar Azamat et al.   JOURNAL OF MOLECULAR LIQUIDS

Selective Separation of CO2 from Flue Gas Using Carbon and Boron Nitride Nanotubes as a Membrane

(2020) Manish Maurya et al.   ENERGY & FUELS

The nature of multiple boron-nitrogen bonds studied using electron localization function (ELF), electron density (AIM), and natural bond orbital (NBO) methods

(2020) Grzegorz Mierzwa et al.   JOURNAL OF MOLECULAR MODELING

Single- and double-walled boron nitride nanotubes: Controlled synthesis and application for water purification

(2020) Hyunjin Cho et al.   Scientific Reports

High flux and adsorption based non-functionalized hexagonal boron nitride lamellar membrane for ultrafast water purification

(2020) Rasel Das et al.   CHEMICAL ENGINEERING JOURNAL

Enantioseparation performance of CNTs as chiral selectors for the separation of ibuprofen isomers: a dispersion corrected DFT study

(2017) Elham Soleymani et al.   Journal of Materials Chemistry B

Theoretical investigations on Zundel cation present inside boron-nitride nanotubes: Effect of confinement and hydrogen bonding

(2015) Manoj K. Tripathy et al.   CHEMICAL PHYSICS

Enantiospecific adsorption of cysteine on a chiral Au34 cluster

(2015) José de Jesús Pelayo et al.   EUROPEAN PHYSICAL JOURNAL D

Density functional tight binding

(2014) M. Elstner et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Ab initio study on the noncovalent adsorption of camptothecin anticancer drug onto graphene, defect modified graphene and graphene oxide

(2013) Nabanita Saikia et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Ab initio structure determination of phase II of racemic ibuprofen by X-ray powder diffraction

(2010) Patrick Derollez et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption of Aromatic and Anti-Aromatic Systems on Graphene through π−π Stacking

(2010) Jonas Björk et al.   Journal of Physical Chemistry Letters

Boron nitride nanotubes

(2010) Chunyi Zhi et al.   MATERIALS SCIENCE & ENGINEERING R-REPORTS

Density functional study of the cysteine adsorption on Au nanoclusters

(2009) L. A. Pérez et al.   EUROPEAN PHYSICAL JOURNAL D

A theoretical study on the interaction of aromatic amino acids with graphene and single walled carbon nanotube

(2009) Chinagandham Rajesh et al.   JOURNAL OF CHEMICAL PHYSICS

Structure and Dynamics of Water Confined in a Boron Nitride Nanotube

(2008) Chang Y. Won et al.   Journal of Physical Chemistry C

First-principles study of physisorption of nucleic acid bases on small-diameter carbon nanotubes

(2008) S Gowtham et al.   NANOTECHNOLOGY