Related references
Note: Only part of the references are listed.A foundational theoretical Al12E12 (E = N, P) adsorption and quinolone docking study: cage-quinolone pairs, optics and possible therapeutic and diagnostic applications
Zakir Ullah et al.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2023)
Adsorption free energy of phenol onto coronene: Solvent and temperature effects
Alhadji Malloum et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2023)
Unlocking the potential of ovalene: A dual-purpose sensor and drug enhancer
Zakir Ullah et al.
JOURNAL OF MOLECULAR LIQUIDS (2023)
Computational study on nickel doped encapsulated Mg, K, Ca on pristine C24 nanocage for gas sensing applications
Adanna D. Nwagu et al.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING (2023)
Cyclo[18]carbon as a Hazardous Gas Scavenger: Effect of Boron and Nitrogen Doping on Molecular Adsorption
Shardul Vadalkar et al.
CHEMISTRYSELECT (2023)
HOMO-LUMO energy gaps of complexes of transition metals with single and multi-ring aromatics
Nikolaos Kateris et al.
COMBUSTION AND FLAME (2023)
MB11N12 (M = Fe-Zn) Nanocages for Cyanogen Chloride Detection: A DFT Study
Adilson Luis Pereira Silva et al.
JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS (2023)
Adsorption mechanism of AsH3 pollutant on metal-functionalized coronene C24H12-X (X = Mg, Al, K) quantum dots
Ernest C. Agwamba et al.
CHEMICAL PHYSICS IMPACT (2023)
Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2,2-dichlorovinyldimethylphosphate agrochemical based pollutant
Michael A. A. Akpe et al.
SCIENTIFIC REPORTS (2023)
Morphology and electronic properties of incipient soot by scanning tunneling microscopy and spectroscopy
Stefano Veronesi et al.
COMBUSTION AND FLAME (2022)
An Ab-initio Study of the C18 nanocluster for Hazardous Gas Sensor Application
Shardul Vadalkar et al.
CHEMISTRYSELECT (2022)
Adsorption performance of C12, B6N6 and Al6N6 nanoclusters towards hazardous gas molecules: A DFT investigation for gas sensing and removal application
Saurav Patel et al.
JOURNAL OF MOLECULAR LIQUIDS (2022)
Theoretical study of hydrogen adsorption on the graphene quantum dots doped with various first row transition metals: Switch of spin state as a way to improve H2 adsorption
Michal Malcek et al.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2022)
Investigation of the adsorption of a DNA based purine derivative on N/B-doped coronene and coronene by means of DFT and NCI interaction analysis
Jamelah S. Al-Otaibi et al.
JOURNAL OF MOLECULAR LIQUIDS (2022)
A quantum mechanical prediction of C24 fullerene as a DNA nucleobase biosensor
Sourav Kanti Jana et al.
DIAMOND AND RELATED MATERIALS (2022)
As-Doped h-BN Monolayer: A High Sensitivity and Short Recovery Time SF6 Decomposition Gas Sensor
Yunfeng Long et al.
SENSORS (2022)
Insights on the enhanced nitrogen dioxide sensing using doped boron nitride nanosheets through the quantum chemical studies
Anshul Yadav et al.
CHEMICAL PHYSICS (2022)
Sensing response of novel ?-antimonene nanosheet towards ethyl acetate and isopropyl acetate- A DFT insight
V. Nagarajan et al.
CHEMICAL PHYSICS (2022)
DFT study of 6-amino-3-(1-hydroxyethyl) pyridine-2,4-diol (AHP) adsorption on Coronene
Zakir Ullah et al.
JOURNAL OF MOLECULAR LIQUIDS (2022)
Insights into caffeine adsorption on the surface of corannulene: A sensor study
Zakir Ullah et al.
JOURNAL OF MOLECULAR LIQUIDS (2022)
Adsorption of Pyrimidin-2-amine (PA) on Graphene Quantum Dots (GQDs): Non-covalent Interaction Study
Zakir Ullah et al.
JOURNAL OF MOLECULAR LIQUIDS (2022)
Selective detection of F- ion and SO2 molecule: An experimental and DFT study
Zakir Ullah et al.
JOURNAL OF MOLECULAR LIQUIDS (2022)
Computational study of Pd-Cd bimetallic crystals: Spectroscopic properties, hirshfeld surface analysis, non-covalent interaction, and sensor activity
Zakir Ullah et al.
JOURNAL OF MOLECULAR LIQUIDS (2022)
Adsorption of Diospyrin on the surface of CC/AlN/AlP/GaN Nanotubes: A DFT investigation
Zakir Ullah et al.
JOURNAL OF MOLECULAR LIQUIDS (2022)
Density functional theory study of Mobius boron-carbon-nitride as potential CH4, H2S, NH3, COCl2 and CH3OH gas sensor
Mohammad Tanvir Ahmed et al.
ROYAL SOCIETY OPEN SCIENCE (2022)
Probing the Reactions of Thiourea (CH4N2S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C59X)
Hitler Louis et al.
ACS OMEGA (2022)
Adsorption of HCN on pristine and Al/Si/P decorated C18 nanocluster: A first principles study
Shardul Vadalkar et al.
MATERIALS TODAY-PROCEEDINGS (2022)
DFT of 5-Fluoro-2-Oxo-1H-Pyrazine-3-Carboxamide (OPC) Adsorption, Spectroscopic, Solvent Effect, and SERS Analysis
Zakir Ullah et al.
JOURNAL OF MOLECULAR LIQUIDS (2022)
Nanomaterial-based gas sensors: A review on experimental and theoretical studies
Anshul Yadav et al.
MATERIALS EXPRESS (2022)
An Ab-initio Study of the C-18 nanocluster for Hazardous Gas Sensor Application
Shardul Vadalkar et al.
CHEMISTRYSELECT (2022)
The Adsorption of H2 and C2H2 on Ge-Doped and Cr-Doped Graphene Structures: A DFT Study
Yiming Liao et al.
NANOMATERIALS (2021)
2D β-tellurene: Increase sensitivity toward toxic cyanide molecules
Yifan Rao et al.
VACUUM (2021)
In-plane graphene/boron nitride heterostructures and their potential application as toxic gas sensors
Jannatul Mawwa et al.
RSC ADVANCES (2021)
Hydrogen adsorption on pristine and platinum decorated graphene quantum dot: A first principle study
Vaishali Sharma et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2020)
Utilization of doped GQDs for ultrasensitive detection of catastrophic melamine: A new SERS platform
Vaishali Sharma et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2020)
Adsorption of NO2, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method
Kriengkri Timsorn et al.
MATERIALS RESEARCH EXPRESS (2020)
A selective NO sensor based on the semiconducting BC2N nanotubes: a computational study
Yongqiu Liu et al.
MOLECULAR PHYSICS (2020)
An ab initio study of the B35 boron nanocluster for application as atmospheric gas () sensor
Md. Arafat Hossain et al.
CHEMICAL PHYSICS LETTERS (2020)
Different elements doped graphene sensor for CO2 greenhouse gases detection: The DFT study
Ziqiao Zheng et al.
CHEMICAL PHYSICS LETTERS (2019)
Global CO2 Emission-Related Geotechnical Engineering Hazards and the Mission for Sustainable Geotechnical Engineering
Ilhan Chang et al.
ENERGIES (2019)
Enhancement in power conversion efficiency of edge-functionalized graphene quantum dot through adatoms for solar cell applications
Vaishali Sharma et al.
SOLAR ENERGY MATERIALS AND SOLAR CELLS (2019)
Adsorption mechanism of hydrogen sulfide and sulfur dioxide on Au-MoS2 monolayer
Yingang Gui et al.
SUPERLATTICES AND MICROSTRUCTURES (2019)
Using Pd-Doped gamma-Graphyne to Detect Dissolved Gases in Transformer Oil: A Density Functional Theory Investigation
Xiaoxing Zhang et al.
NANOMATERIALS (2019)
Probing cyanogen chloride gas molecules using blue phosphorene nanosheets based on adsorption properties: A first-principles study
V. Nagarajan et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2019)
First-Principles Insights on Acetone Vapor Manganese Ferrite Solid Surface Interactions
V. Nagarajan et al.
JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS (2018)
First-principles investigation on transport properties of Zn2SnO4 molecular device and response toward NO2 gas molecules
V. Nagarajan et al.
JOURNAL OF COMPUTATIONAL ELECTRONICS (2018)
Adsorption of cyanogen chloride on the surface of boron nitride nanotubes for CNCl sensing
Tayebeh Movlarooy et al.
CHEMICAL PHYSICS LETTERS (2018)
Controlled Pore Sizes in Monolayer C2N Act as Ultrasensitive Probes for Detection of Gaseous Pollutants (HF, HCN, and H2S)
Kalishankar Bhattacharyya et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density
Corentin Lefebvre et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Study on the electronic structure of Cr- and Ni-doped fullerenes upon adsorption of adenine: A comprehensive DFT calculation
Ali Shokuhi Rad et al.
DIAMOND AND RELATED MATERIALS (2017)
Solvent effect on molecular structure, IR spectra, thermodynamic properties and chemical stability of zoledronic acid: DFT study
Qingzhu Liu et al.
JOURNAL OF MOLECULAR MODELING (2016)
NO adsorption studies on silicene nanosheet: DFT investigation
R. Chandiramouli et al.
APPLIED SURFACE SCIENCE (2015)
Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description
Ciro A. Guido et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
A Ni-Doped Carbon Nanotube Sensor for Detecting Oil-Dissolved Gases in Transformers
Jia Lu et al.
SENSORS (2015)
Choosing an atomic basis set for TD-DFT, SOPPA, ADC(2), CIS(D), CC2 and EOM-CCSD calculations of low-lying excited states of organic dyes
Adele D. Laurent et al.
THEORETICAL CHEMISTRY ACCOUNTS (2015)
An approach for estimating toxic releases of H2S-containing natural gas
Zhang Jianwen et al.
JOURNAL OF HAZARDOUS MATERIALS (2014)
Molecular orbital studies (hardness, chemical potential and electrophilicity), vibrational investigation and theoretical NBO analysis of 4-4′-(1H-1,2,4-triazol-1-yl methylene) dibenzonitrile based on abinitio and DFT methods
N. R. Sheela et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2014)
Understanding dopant and defect effect on H2S sensing performances of graphene: A first-principles study
Yong-Hui Zhang et al.
COMPUTATIONAL MATERIALS SCIENCE (2013)
Chlorine and hydrogen cyanide gas interactions with human skin: In vitro studies to inform skin permeation and decontamination in HAZMAT incidents
Sharyn Gaskin et al.
JOURNAL OF HAZARDOUS MATERIALS (2013)
Non-covalent interactions - QTAIM and NBO analysis
Sawomir J. Grabowski
JOURNAL OF MOLECULAR MODELING (2013)
Multiwfn: A multifunctional wavefunction analyzer
Tian Lu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)
SPECIAL ISSUE: Intermolecular Interactions and Liquid Structure, Selected Papers on Molecular Liquids presented at the EMLG/JMLG 2009 Annual Meeting 6-10 September 2009
Maurizio Musso et al.
JOURNAL OF MOLECULAR LIQUIDS (2011)
Carbon dioxide gas sensor using a graphene sheet
Hyeun Joong Yoon et al.
SENSORS AND ACTUATORS B-CHEMICAL (2011)
Gas sensing properties of platinum derivatives of single-walled carbon nanotubes: A DFT analysis
P. Pannopard et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2009)
cclib: A library for package-independent computational chemistry algorithms
Noel M. O'Boyle et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
Recent progress in carbon nanotube-based gas sensors
Ting Zhang et al.
NANOTECHNOLOGY (2008)
Ab initio study of CNT NO2 gas sensor
S Peng et al.
CHEMICAL PHYSICS LETTERS (2004)