Novel microporous B6N6 covalent organic framework (COF) as an electrochemical sensor for the ultra-selective detection of nitroaniline isomers; a DFT outcome

Fused 1,2-Diboraoxazoles Based on closo-Decaborate Anion–Novel Members of Diboroheterocycle Class

(2021) Vera V. Voinova et al.   MOLECULES

Anti-Ferromagnetic Semiconductor in Porous Boron Nitride (B6N6) sheet: First-Principles Investigation

(2021) Yusuf Zuntu Abdullahi   Computational and Theoretical Chemistry

Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study

(2021) Hasnain Sajid et al.   JOURNAL OF MOLECULAR MODELING

Nucleophilic addition of amino acid esters to nitrilium derivatives of closo-decaborate anion

(2021) Alexey V. Nelyubin et al.   MENDELEEV COMMUNICATIONS

Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole

(2021) Misbah Asif et al.   Computational and Theoretical Chemistry

Hydrogen adsorption on Ge52−, Ge92− and Sn92− Zintl clusters: A DFT study

(2021) Hasnain Sajid et al.   Computational and Theoretical Chemistry

Theoretical Study of closo-Borate Anions [BnHn]2− (n = 5–12): Bonding, Atomic Charges, and Reactivity Analysis

(2021) Ilya N. Klyukin et al.   Symmetry-Basel

Theoretical study of monocarbonyl derivatives of closo-borate anions [B H–1CO]– (n= 6, 10, 12): bonding and reactivity analysis

(2020) Ilya N. Klyukin et al.   MENDELEEV COMMUNICATIONS

Graphitic carbon nitride as a fascinating adsorbent for toxic gases: A mini-review

(2020) Hadi Basharnavaz et al.   CHEMICAL PHYSICS LETTERS

Adsorption behaviour of chronic blistering agents on graphdiyne; excellent correlation among SAPT, reduced density gradient (RDG) and QTAIM analyses

(2020) Sidra Khan et al.   JOURNAL OF MOLECULAR LIQUIDS

Theoretical study of closo-borate derivatives of general type [BnHn-1COR]2– (n = 6, 10, 12; R = H, CH3, NH2, OH, OCH3) – Borylated analogue of organic carbonyl compounds

(2020) Ilya N. Klyukin et al.   POLYHEDRON

Nanoscale Sensor-Based Tunneling Carbon Nanotube Transistor for Toxic Gases Detection: A First-Principle Study

(2019) Maryam Ghodrati et al.   IEEE SENSORS JOURNAL

Two-dimensional graphitic carbon nitride (g-C4N3) for superior selectivity of multiple toxic gases (CO, NO2, and NH3)

(2019) Fazle Subhan et al.   NANOTECHNOLOGY

Semiconductor/boron nitride composites: Synthesis, properties, and photocatalysis applications

(2018) Chengyun Zhou et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

A triphenylamine-functionalized luminescent sensor for efficient p-nitroaniline detection

(2018) Ning-Ning Ji et al.   DALTON TRANSACTIONS

Electrophilicity of aliphatic nitrilium closo -decaborate clusters: Hyperconjugation provides an unexpected inverse reactivity order

(2018) Valeria K. Burianova et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

Metal oxide nanoparticles in electrochemical sensing and biosensing: a review

(2018) Jaise Mariya George et al.   MICROCHIMICA ACTA

Mechanism of generation of closo-decaborato amidrazones. Intramolecular non-covalent B–H⋯π(Ph) interaction determines stabilization of the configuration around the amidrazone CN bond

(2018) Valeria K. Burianova et al.   NEW JOURNAL OF CHEMISTRY

Graphene and its sensor-based applications: A review

(2018) Anindya Nag et al.   SENSORS AND ACTUATORS A-PHYSICAL

Nucleophilic addition of hydrazine and benzophenone hydrazone to 2-acetonitrilium closo-decaborate cluster: Structural and photophysical study

(2018) Valeria K. Burianova et al.   INORGANICA CHIMICA ACTA

Development of highly-stable binder-free chemical sensor electrodes for p-nitroaniline detection

(2017) Rafiq Ahmad et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Adsorption of thiophene on the surfaces of X 12 Y 12 (X = Al, B, and Y = N,P) nanoclusters; A DFT study

(2017) Ali Shokuhi Rad et al.   JOURNAL OF MOLECULAR LIQUIDS

Possibility of gas sensor based on C 20 molecular devices

(2017) Wenkai Zhao et al.   PHYSICS LETTERS A

A multifunctional metal-organic framework showing excellent fluorescence sensing and sensitization

(2017) Fengqin Wang et al.   SENSORS AND ACTUATORS B-CHEMICAL

O 3 and SO 2 sensing concept on extended surface of B 12 N 12 nanocages modified by Nickel decoration: A comprehensive DFT study

(2017) Ali Shokuhi Rad et al.   SOLID STATE SCIENCES

2D Hexagonal Boron Nitride (2D-hBN) Explored for the Electrochemical Sensing of Dopamine

(2016) Aamar F. Khan et al.   ANALYTICAL CHEMISTRY

Enzymatic hydrolysis by transition-metal-dependent nucleophilic aromatic substitution

(2016) Sibel Kalyoncu et al.   Nature Chemical Biology

Hexagonal boron nitride is an indirect bandgap semiconductor

(2016) G. Cassabois et al.   Nature Photonics

Nucleophilicity of Oximes Based upon Addition to a Nitrilium closo-Decaborate Cluster

(2016) Dmitrii S. Bolotin et al.   ORGANOMETALLICS

A benchmark for the non-covalent interaction (NCI) index or… is it really all in the geometry?

(2016) Julia Contreras-García et al.   THEORETICAL CHEMISTRY ACCOUNTS

Luminescent Two-Dimensional Coordination Polymer for Selective and Recyclable Sensing of Nitroaromatic Compounds with High Sensitivity in Water

(2015) Min-Min Chen et al.   CRYSTAL GROWTH & DESIGN

Adsorption of COCl2 gas molecule on armchair boron nitride nanoribbons for nano sensor applications

(2015) Pankaj Srivastava et al.   MICROELECTRONIC ENGINEERING

First-principles investigation of armchair boron nitride nanoribbons for sensing PH3 gas molecules

(2014) Pankaj Srivastava et al.   SUPERLATTICES AND MICROSTRUCTURES

What does the HOMA index really measure?

(2014) Sławomir Ostrowski et al.   RSC Advances

Crystal Structures and Density Functional Theory Calculations of o- and p-Nitroaniline Derivatives: Combined Effect of Hydrogen Bonding and Aromatic Interactions on Dimerization Energy

(2013) Kaisa Helttunen et al.   CRYSTAL GROWTH & DESIGN

Study the gas sensing properties of boron nitride nanosheets

(2013) Muhammad Sajjad et al.   MATERIALS RESEARCH BULLETIN

Ab initio simulations of doped single-walled carbon nanotube sensors

(2011) Jamal A. Talla   CHEMICAL PHYSICS

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

Interatomic Magnetizability: A QTAIM-Based Approach toward Deciphering Magnetic Aromaticity

(2011) Cina Foroutan-Nejad   JOURNAL OF PHYSICAL CHEMISTRY A

Nitroaromatic Compounds, from Synthesis to Biodegradation

(2010) K.-S. Ju et al.   MICROBIOLOGY AND MOLECULAR BIOLOGY REVIEWS

Electrochemical Sensor for Catechol and Dopamine Based on a Catalytic Molecularly Imprinted Polymer-Conducting Polymer Hybrid Recognition Element

(2009) Dhana Lakshmi et al.   ANALYTICAL CHEMISTRY

Plant-Associated Bacterial Degradation of Toxic Organic Compounds in Soil

(2009) Martina McGuinness et al.   International Journal of Environmental Research and Public Health

Aromaticity in terms of ring critical point properties

(2008) A. Mohajeri et al.   CHEMICAL PHYSICS LETTERS

Adsorption of formaldehyde molecule on the pristine and silicon-doped boron nitride nanotubes

(2008) Ruoxi Wang et al.   CHEMICAL PHYSICS LETTERS

cclib: A library for package-independent computational chemistry algorithms

(2007) Noel M. O'boyle et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Simultaneous derivatization and extraction of anilines in waste water with dispersive liquid–liquid microextraction followed by gas chromatography–mass spectrometric detection

(2007) J CHIANG   TALANTA