DFT Outlook on Surface Adsorption Properties of Nitrobenzene on Novel Red Tricycle Arsenene Nanoring

First-principles perspectives on detection properties of sulphur mustard gas using novel electroresistive ϵ-Arsenene nanosheet device

(2020) R. Bhuvaneswari et al.   MOLECULAR PHYSICS

Interaction studies of kidney biomarker volatiles on black phosphorene nanoring: A first-principles investigation

(2020) P.C. Sruthy et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Acrylonitrile vapor adsorption studies on armchair arsenene nanoribbon based on DFT study

(2019) V. Nagarajan et al.   APPLIED SURFACE SCIENCE

Exploring adsorption mechanism of hydrogen cyanide and cyanogen chloride molecules on arsenene nanoribbon from first-principles

(2019) R. Bhuvaneswari et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Efficient reduction of nitrobenzene by sulfate-reducer enriched biocathode in microbial electrolysis cell

(2019) Haiping Luo et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Blue phosphorene monolayers as potential nano sensors for volatile organic compounds under point defects

(2019) Suyang Sun et al.   APPLIED SURFACE SCIENCE

Highly selective acridinium based cyanine dyes for the detection of DNA base pairs (adenine, cytosine, guanine and thymine)

(2019) Hasnain Sajid et al.   Computational and Theoretical Chemistry

Blue phosphorene nanoribbon for detection of chloroform vapours – a first-principles study

(2019) S. Saravanan et al.   INTERNATIONAL JOURNAL OF ENVIRONMENTAL ANALYTICAL CHEMISTRY

Nitrogen mustard gas molecules and α-arsenene nanosheet interaction studies – A DFT insight

(2019) R. Bhuvaneswari et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Explosive vapor detection using novel graphdiyne nanoribbons—a first-principles investigation

(2019) R. Bhuvaneswari et al.   STRUCTURAL CHEMISTRY

Interaction properties of benzyl chloride and chlorobenzene on violet phosphorene sheets – A first-principles perception

(2019) R. Bhuvaneswari et al.   Computational and Theoretical Chemistry

Influence of defects and dopants on the sensitivity of arsenene towards HCN

(2019) Qingxiao Zhou et al.   APPLIED SURFACE SCIENCE

Toxicants in cigarette smoke adsorbed on red phosphorene nanosheet: A first-principles insight

(2019) R. Bhuvaneswari et al.   CHEMICAL PHYSICS

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

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

Exploring adsorption behavior of ethylene dichloride and dibromide vapors on blue phosphorene nanosheets: A first-principles acumens

(2019) J. Princy Maria et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Expedition on surface adsorption of N-nitrosodiethylamine from rubber fumes on blue phosphorene sheets – a first-principles insight

(2019) R. Bhuvaneswari et al.   MOLECULAR PHYSICS

Adsorption of chemical warfare agents over C 24 fullerene: Effects of decoration of cobalt

(2018) Alireza Soltani et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Benchmarking several van der Waals dispersion approaches for the description of intermolecular interactions

(2018) Julien Claudot et al.   JOURNAL OF CHEMICAL PHYSICS

DFT study on the adsorption sensitivity of graphane doped with Cr and Mn toward H 2 CO molecule

(2018) Qingxiao Zhou et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Arsenene nanoribbons for sensing NH3 and PH3 gas molecules – A first-principles perspective

(2018) R. Bhuvaneswari et al.   APPLIED SURFACE SCIENCE

Prediction on the light-assisted exfoliation of multilayered arsenene by the photo-isomerization of azobenzene

(2017) Jun Zhao et al.   Nanoscale

Adsorption of H2S on graphane decorated with Fe, Co and Cu: a DFT study

(2017) Qingxiao Zhou et al.   RSC Advances

The Zn12O12 cluster-assembled nanowires as a highly sensitive and selective gas sensor for NO and NO2

(2017) Yongliang Yong et al.   Scientific Reports

Direct Synthesis and Practical Bandgap Estimation of Multilayer Arsenene Nanoribbons

(2016) Hsu-Sheng Tsai et al.   CHEMISTRY OF MATERIALS

Study on the electronic structure of Al12N12 and Al12P12 fullerene-like nano-clusters upon adsorption of CH3F and CH3Cl

(2016) A. Shokuhi Rad et al.   MOLECULAR PHYSICS

WSe2 nanoribbons: new high-performance thermoelectric materials

(2016) Kai-Xuan Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Two-dimensional tricycle arsenene with a direct band gap

(2016) ShuangYing Ma et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrogenated arsenenes as planar magnet and Dirac material

(2015) Shengli Zhang et al.   APPLIED PHYSICS LETTERS

Unexpected buckled structures and tunable electronic properties in arsenic nanosheets: insights from first-principles calculations

(2015) Yanli Wang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

F−, Cl−, Li+ and Na+ adsorption on AlN nanotube surface: A DFT study

(2015) Marjaneh Samadizadeh et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Ab initio studies of the interaction of formaldehyde with beryllium oxide nanotube

(2015) Somayeh F. Rastegar et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Prediction of a two-dimensional crystalline structure of nitrogen atoms

(2015) V. Ongun Özçelik et al.   PHYSICAL REVIEW B

Cover Picture: Excellent Stability of a Lithium-Ion-Conducting Solid Electrolyte upon Reversible Li+/H+Exchange in Aqueous Solutions (Angew. Chem. Int. Ed. 1/2015)

(2014) Cheng Ma et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

An enhanced Fenton reaction catalyzed by natural heterogeneous pyrite for nitrobenzene degradation in an aqueous solution

(2014) Yalei Zhang et al.   CHEMICAL ENGINEERING JOURNAL

Large Enhancement and Tunable Band Gap in Silicene by Small Organic Molecule Adsorption

(2014) Thaneshwor P. Kaloni et al.   Journal of Physical Chemistry C

Adsorption of H2S at Stone–Wales defects of graphene-like BC3: a computational study

(2014) Ali Ahmadi Peyghan et al.   MOLECULAR PHYSICS

Sensitivity of BN nano-cages to caffeine and nicotine molecules

(2014) Alireza Soltani et al.   SUPERLATTICES AND MICROSTRUCTURES

Nitrobenzene degradation in Fenton-like systems using Cu(II) as catalyst. Comparison between Cu(II)- and Fe(III)-based systems

(2013) Daniela A. Nichela et al.   CHEMICAL ENGINEERING JOURNAL

Stability of germanene under tensile strain

(2013) T.P. Kaloni et al.   CHEMICAL PHYSICS LETTERS

Carbon nitride nanotube as a sensor for alkali and alkaline earth cations

(2012) Javad Beheshtian et al.   APPLIED SURFACE SCIENCE

Toluene chemiresistor sensor based on nano-porous toluene-imprinted polymer

(2012) Taher Alizadeh et al.   INTERNATIONAL JOURNAL OF ENVIRONMENTAL ANALYTICAL CHEMISTRY

A new chemiresistor sensor based on a blend of carbon nanotube, nano-sized molecularly imprinted polymer and poly methyl methacrylate for the selective and sensitive determination of ethanol vapor

(2012) Taher Alizadeh et al.   SENSORS AND ACTUATORS B-CHEMICAL

Sensitivity of Boron Nitride Nanotubes toward Biomolecules of Different Polarities

(2011) Saikat Mukhopadhyay et al.   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

High-capacity hydrogen storage by metallized graphene

(2008) C. Ataca et al.   APPLIED PHYSICS LETTERS