DFT study about capturing of toxic sulfur gases over cyclic tetrapyrrole

[1]  R. Ahuja,et al.  Two-Dimensional Bismuthene Nanosheets for Selective Detection of Toxic Gases , 2022, ACS Applied Nano Materials.

[2]  Xuezhong Wu,et al.  Characterization and Compensation of Detection Electrode Errors for Whole-Angle Micro-Shell Resonator Gyroscope , 2022, Journal of Microelectromechanical Systems.

[3]  Hoonkyung Lee,et al.  Boron‐Rich Boron Nitride Nanotubes as Highly Selective Adsorbents for Selected Diatomic Air Pollutants: A DFT Study , 2022, Advanced Theory and Simulations.

[4]  Ramees K. Rahman,et al.  A split-flow sulfur recovery process for the destruction of aromatic hydrocarbon contaminants in acid gas , 2022, Journal of Natural Gas Science and Engineering.

[5]  Deyin Zhao,et al.  Identification of sulfur gases (environmental pollution) by BeO fullerenes: A DFT study , 2021, Journal of Molecular Liquids.

[6]  Faizan Ullah,et al.  Inclusive DFT insight into sensing mechanism of cyclotetrapyrole towards lung irritants , 2021, Journal of Molecular Modeling.

[7]  H. Roohi,et al.  Adsorption behavior of NO, NO2, CO and CS2 molecules on the surface of carbon-doped gallium nitride nanosheet: A DFT study , 2021, Surface Science.

[8]  Lichun Zhang,et al.  Cataluminescence on 2D WS2 Nanosheets Surface for H2S Sensing , 2021, Sensors and Actuators B: Chemical.

[9]  Yueer Yan,et al.  Deterioration of Kaihua handmade paper: evolution of molecular, supermolecular and macroscopic structures , 2021, Polymer Degradation and Stability.

[10]  Nur Alia Sheh Omar,et al.  Sensing Methods for Hazardous Phenolic Compounds Based on Graphene and Conducting Polymers-Based Materials , 2021, Chemosensors.

[11]  Gajanan A. Bodkhe,et al.  Hazardous gases sensors based on conducting polymer composites: Review , 2021 .

[12]  Amir Karton,et al.  Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures , 2021, J. Comput. Chem..

[13]  C. Sridevi,et al.  Exploring molecular structure, spectral features, electronic properties and molecular docking of a novel biologically active heterocyclic compound 4-phenylthiosemicarbazide , 2021 .

[14]  Qu Zhou,et al.  Adsorption of SF6 decomposition gases (H2S, SO2, SOF2 and SO2F2) on Sc-doped MoS2 surface: A DFT study , 2021 .

[15]  C. Rout,et al.  Conducting polymers: a comprehensive review on recent advances in synthesis, properties and applications , 2021, RSC advances.

[16]  K. Ayub,et al.  Adsorption behaviour of chronic blistering agents on graphdiyne; excellent correlation among SAPT, reduced density gradient (RDG) and QTAIM analyses , 2020 .

[17]  K. Ayub,et al.  High selectivity of cyclic tetrapyrrole over tetrafuran and tetrathiophene toward toxic chemicals; A first-principles study , 2020, Microporous and Mesoporous Materials.

[18]  R. Podeszwa,et al.  SAPT codes for calculations of intermolecular interaction energies. , 2020, The Journal of chemical physics.

[19]  Vahid Vahabi,et al.  Identification of sulfur gases by an B40 fullerene: A computational study , 2020 .

[20]  Faizan Ullah,et al.  Cyclic versus straight chain oligofuran as sensor: A detailed DFT study. , 2020, Journal of molecular graphics & modelling.

[21]  G. Perale,et al.  Progresses in conductive polyaniline-based nanocomposites for biomedical applications: A review. , 2020, Journal of medicinal chemistry.

[22]  Anish Khan,et al.  Composite Material–Based Conducting Polymers for Electrochemical Sensor Applications: a Mini Review , 2020 .

[23]  A. Masih,et al.  Application of ensemble learning techniques to model the atmospheric concentration of SO2. , 2019 .

[24]  A. Ramanavičius,et al.  Electrochromic Sensors Based on Conducting Polymers, Metal Oxides, and Coordination Complexes , 2018, Critical reviews in analytical chemistry.

[25]  E. Fron,et al.  QM/MM-Based Calculations of Absorption and Emission Spectra of LSSmOrange Variants. , 2016, The journal of physical chemistry. B.

[26]  J. Kökösi,et al.  Systematic study on the TD-DFT calculated electronic circular dichroism spectra of chiral aromatic nitro compounds: A comparison of B3LYP and CAM-B3LYP. , 2016, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[27]  Stefan Grimme,et al.  Blind prediction of binding affinities for charged supramolecular host-guest systems: achievements and shortcomings of DFT-D3. , 2014, The journal of physical chemistry. B.

[28]  Peter Pulay,et al.  A benchmark comparison of σ/σ and π/π dispersion: the dimers of naphthalene and decalin, and coronene and perhydrocoronene. , 2012, Journal of the American Chemical Society.

[29]  Heriberto Bustamante,et al.  Surface neutralization and H(2)S oxidation at early stages of sewer corrosion: influence of temperature, relative humidity and H(2)S concentration. , 2012, Water research.

[30]  P. Searson,et al.  Batteries and charge storage devices based on electronically conducting polymers , 2010 .

[31]  S. Grimme,et al.  A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. , 2010, The Journal of chemical physics.

[32]  Wei-Ping Pan,et al.  Studies of the fate of sulfur trioxide in coal-fired utility boilers based on modified selected condensation methods. , 2010, Environmental science & technology.

[33]  K. Stevenson,et al.  Software Review of Origin 8 , 2009 .

[34]  Noel M. O'Boyle,et al.  cclib: A library for package‐independent computational chemistry algorithms , 2008, J. Comput. Chem..

[35]  Julian Tirado-Rives,et al.  Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules. , 2008, Journal of chemical theory and computation.

[36]  Stefan Grimme,et al.  Accurate description of van der Waals complexes by density functional theory including empirical corrections , 2004, J. Comput. Chem..

[37]  R K Srivastava,et al.  Emissions of Sulfur Trioxide from Coal-Fired Power Plants , 2004, Journal of the Air & Waste Management Association.

[38]  P. Steudler,et al.  The effect of nitrogen fertilization on the COS and CS2 emissions from temperature forest soils , 1989 .

[39]  F. Millero,et al.  Oxidation of H2S in seawater as a function of temperature, pH, and ionic strength. , 1987, Environmental science & technology.

[40]  R. Cadle A comparison of volcanic with other fluxes of atmospheric trace gas constituents , 1980 .

[41]  F. Speizer,et al.  The uptake and release of SO2 by the human nose. , 1966, Archives of environmental health.

[42]  B. Ang,et al.  Review—Conducting Polymers as Chemiresistive Gas Sensing Materials: A Review , 2019, Journal of The Electrochemical Society.

[43]  Shudong Wang,et al.  Coupling catalytic hydrolysis and oxidation for CS2 removal. , 2008, Journal of environmental sciences.

[44]  G. Stingeder,et al.  Precise sulfur isotope ratio measurements in trace concentration of sulfur by inductively coupled plasma double focusing sector field mass spectrometry , 1999 .

[45]  Meinrat O. Andreae,et al.  Ocean-atmosphere interactions in the global biogeochemical sulfur cycle* , 1990 .