4.7 Article

Sensing behaviour of monocyclic C18 and B9N9 analogues toward chemical warfare agents (CWAs); quantum chemical approach

Related references

Note: Only part of the references are listed.
Article Chemistry, Organic

Sensing of toxic Lewisite (L1, L2, and L3) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis

Sidra Khan et al.

Summary: The study investigates the adsorption of Lewisites on graphdiyne nanoflake and their thermodynamic properties using DFT method, indicating favorable binding of these toxic molecules on GDY nanoflake.

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2021)

Article Chemistry, Physical

Theoretical insight into two-dimensional M-Pc monolayer as an excellent material for formaldehyde and phosgene sensing

Huihui Xiong et al.

Summary: The study used density functional theory calculations to investigate the adsorption behaviors of H2CO and COCl2 on phthalocyanine monolayers, finding that doping Al, Cr, and Fe atoms can efficiently regulate the adsorption ability. The Cr-Pc monolayer shows promise as a sustainable gas sensor for formaldehyde detection.

APPLIED SURFACE SCIENCE (2021)

Article Chemistry, Applied

Theoretical screening of the transition metal heteronuclear dimer anchored graphdiyne for electrocatalytic nitrogen reduction

Dongwei Ma et al.

Summary: The study found that FeCo@ and NiCo@GDY are efficient NRR catalysts with excellent catalytic activity, high ability to suppress HER, and good stability. These bimetallic catalysts improve the catalytic activity and selectivity of NRR through alloying.

JOURNAL OF ENERGY CHEMISTRY (2021)

Article Chemistry, Multidisciplinary

Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-]thiophene complexes; a DFT approach

Hasnain Sajid et al.

Summary: This study investigates the nonlinear optical responses of alkali metal atom and their corresponding superalkali doped cyclic thiophene. The superalkalis show higher interaction with the molecule and exhibit larger NLO responses compared to alkali metals. The Na3O@6CT complex demonstrates remarkably high static and dynamic hyperpolarizabilities, with a very large quadratic nonlinear optical response.

RSC ADVANCES (2021)

Article Chemistry, Physical

Boron-nitrogen analogues of cyclo[18]carbon

Fabio Pichierri

CHEMICAL PHYSICS LETTERS (2020)

Article Chemistry, Physical

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

J. Princy Maria et al.

CHEMICAL PHYSICS LETTERS (2020)

Article Chemistry, Multidisciplinary

Carbon Tunneling in the Automerization of Cyclo[18]carbon

Ashim Nandi et al.

CHEMISTRY-A EUROPEAN JOURNAL (2020)

Review Chemistry, Multidisciplinary

Applications of Nanocellulose/Nanocarbon Composites: Focus on Biotechnology and Medicine

Lucie Bacakova et al.

NANOMATERIALS (2020)

Article Chemistry, Physical

Graphdiyne nanosheets as a sensing medium for formaldehyde and formic acid - A first-principles outlook

R. Bhuvaneswari et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2020)

Article Biochemical Research Methods

Cyclic versus straight chain oligofuran as sensor: A detailed DFT study

Hasnain Sajid et al.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2020)

Article Chemistry, Physical

First-principles study for exploring the adsorption behavior of G-series nerve agents on graphdyine surface

Sidra Khan et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2020)

Article Biochemical Research Methods

High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles study

Sidra Khan et al.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2020)

Article Chemistry, Multidisciplinary

Exceptionally high NLO response and deep ultraviolet transparency of superalkali doped macrocyclic oligofuran rings

Hasnain Sajid et al.

NEW JOURNAL OF CHEMISTRY (2020)

Review Chemistry, Multidisciplinary

Nanocarbons for Biology and Medicine: Sensing, Imaging, and Drug Delivery

Nishtha Panwar et al.

CHEMICAL REVIEWS (2019)

Article Multidisciplinary Sciences

An sp-hybridized molecular carbon allotrope, cyclo[18]carbon

Katharina Kaiser et al.

SCIENCE (2019)

Article Chemistry, Physical

Nitrogenated holey graphene (C2N) surface as highly selective electrochemical sensor for ammonia

Muhammad Yar et al.

JOURNAL OF MOLECULAR LIQUIDS (2019)

Article Chemistry, Physical

Cyclo[18]carbon: Insight into Electronic Structure, Aromaticity, and Surface Coupling

Glib V. Baryshnikov et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

Review Chemistry, Multidisciplinary

Graphdiyne: synthesis, properties, and applications

Xin Gao et al.

CHEMICAL SOCIETY REVIEWS (2019)

Article Chemistry, Inorganic & Nuclear

DFT/QTAIM analysis of favipiravir adsorption on pristine and silicon doped C20 fullerenes

Ozgur Alver et al.

MAIN GROUP METAL CHEMISTRY (2019)

Article Chemistry, Analytical

C3N monolayers as promising candidates for NO2 sensors

Dongwei Ma et al.

SENSORS AND ACTUATORS B-CHEMICAL (2018)

Review Chemistry, Multidisciplinary

Carbon-Based Photothermal Actuators

Bing Han et al.

ADVANCED FUNCTIONAL MATERIALS (2018)

Review Materials Science, Multidisciplinary

Structure of graphene and its disorders: a review

Gao Yang et al.

SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS (2018)

Article Biochemical Research Methods

DFT study on the chemical sensing properties of B24N24 nanocage toward formaldehyde

Zahra Rostami et al.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2017)

Article Biochemistry & Molecular Biology

Stability and molecular properties of the boron-nitrogen alternating analogs of azulene and naphthalene: a computational study

Anderson Jose Lopes Catao et al.

JOURNAL OF MOLECULAR MODELING (2017)

Article Multidisciplinary Sciences

Density functional theory is straying from the path toward the exact functional

Michael G. Medvedev et al.

SCIENCE (2017)

Article Chemistry, Physical

First-principles study of the small molecule adsorption on the InSe monolayer

Dongwei Ma et al.

APPLIED SURFACE SCIENCE (2017)

Article Chemistry, Physical

Enhancement in hydrogen molecule adsorption on B12N12 nano-cluster by decoration of nickel

Ali Shokuhi Rad et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2016)

Review Chemistry, Multidisciplinary

Graphdiyne and graphyne: from theoretical predictions to practical construction

Yongjun Li et al.

CHEMICAL SOCIETY REVIEWS (2014)

Article Chemistry, Physical

The Nature of One-Dimensional Carbon: Polyynic versus Cumulenic

Christian Neiss et al.

CHEMPHYSCHEM (2014)

Article Biochemistry & Molecular Biology

Physical meaning of the QTAIM topological parameters in hydrogen bonding

Daro J. R. Duarte et al.

JOURNAL OF MOLECULAR MODELING (2014)

Article Chemistry, Physical

Modelling carbon membranes for gas and isotope separation

Yan Jiao et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)

Review Chemistry, Multidisciplinary

Recent Advances in Azaborine Chemistry

Patrick G. Campbell et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2012)

Article Chemistry, Physical

Theoretical characterization of the BN and BP coronenes by IR, Raman, and UV-VIS spectra

Leandro de Abreu et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Multidisciplinary

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

Article Chemistry, Inorganic & Nuclear

An investigation on the synthesis of borazine

Jun-sheng Li et al.

INORGANICA CHIMICA ACTA (2011)

Article Chemistry, Physical

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

Julia Contreras-Garcia et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Organic

Borazine as a sensor for fluoride ion: a computational and experimental study

Manoj K. Kesharwani et al.

TETRAHEDRON LETTERS (2011)

Article Chemistry, Physical

DFT Calculations on Hydrogen-Bonded Complexes Formed Between Guanine and Acrylamide

Xiuying Chen et al.

JOURNAL OF SOLUTION CHEMISTRY (2010)

Editorial Material Chemistry, Physical

The era of carbon allotropes

Andreas Hirsch

NATURE MATERIALS (2010)

Article Chemistry, Multidisciplinary

Double Aromaticity and Ring Currents in All-Carbon Rings

Patrick W. Fowler et al.

CHEMISTRY-A EUROPEAN JOURNAL (2009)

Article Chemistry, Physical

Symmetry-adapted perturbation theory interaction energy decomposition for some noble gas complexes

Janusz Cukras et al.

CHEMICAL PHYSICS LETTERS (2008)

Article Chemistry, Physical

Symmetry-adapted perturbation-theory ineraction-energy decomposition for hydrogen-bonded and stacking structures

Hubert Cybulski et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

Article Chemistry, Multidisciplinary

cclib: A library for package-independent computational chemistry algorithms

Noel M. O'Boyle et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)

Article Physics, Multidisciplinary

Symmetry constraints on phonon dispersion in graphene

L. A. Falkovsky

PHYSICS LETTERS A (2008)

Review Chemistry, Inorganic & Nuclear

Complementarity of QTAIM and MO theory in the study of bonding in donor-acceptor complexes

F Corts-Guzmán et al.

COORDINATION CHEMISTRY REVIEWS (2005)

Article Multidisciplinary Sciences

Electric field effect in atomically thin carbon films

KS Novoselov et al.

SCIENCE (2004)

Article Physics, Multidisciplinary

Electron correlation in C4N+2 carbon rings:: Aromatic versus dimerized structures

T Torelli et al.

PHYSICAL REVIEW LETTERS (2000)