Theoretical Approach to Evaluate the Gas-Sensing Performance of Graphene Nanoribbon/Oligothiophene Composites

Ashraf, Ayesha; Herbert, John M.; Muhammad, Shabbir; Farooqi, Bilal Ahmad; Farooq, Umar; Salman, Muhammad; Ayub, Khurshid

doi:10.1021/acsomega.1c05863

Title: Theoretical Approach to Evaluate the Gas-Sensing Performance of Graphene Nanoribbon/Oligothiophene Composites

Abstract

Composite formation with graphene is an effective approach to increase the sensitivity of polythiophene (nPT) gas sensors. The interaction mechanism between gaseous analytes and graphene/nPT composite systems is still not clear, and density functional theory calculations are used to explore the interaction mechanism between graphene/nPT nanoribbon composites (with n = 3–9 thiophene units) and gaseous analytes CO, NH₃, SO₂, and NO₂. For the studied analytes, the interaction energy ranges from –44.28 kcal/mol for (C₅₄H₃₀- 3PT)-NO₂ to –2.37 kcal/mol for (C₅₄H₃₀-3PT)-CO at the counterpoise-corrected ωB97M-V/def2-TZVPD level of theory. The sensing mechanism is further evaluated by geometric analysis, ultraviolet–visible spectroscopy, density of-states analysis, calculation of global reactivity indices, and both frontier and natural bond orbital analyses. The variation in the highest occupied molecular orbital/lowest unoccupied molecular orbital gap of the composite indicates the change in conductivity upon complexation with the analyte. Energy decomposition analysis reveals that dispersion and charge transfer make the largest contributions to the interaction energy. The graphene/oligothiophene composite is more sensitive toward these analytes than either component taken alone due to larger changes in the orbital gap. The computational framework established in the present work can be used to evaluate and design graphene/nPT nanoribbon composite materials for gas sensors.

Authors:

Ashraf, Ayesha ^[1];

^[1];

^[2]; Farooqi, Bilal Ahmad ^[3]; Farooq, Umar ^[3]; Salman, Muhammad ^[3];

^[4]

Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.
Department of Physics, College of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia
Institute of Chemistry, University of the Punjab, Quaid-e-Azam Campus, Lahore 54590 Pakistan
Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22060, Pakistan

Publication Date:: Tue Jan 04 00:00:00 EST 2022

Research Org.:: COMSATS Univ. Islamabad, Abbottabad (Pakistan); The Ohio State Univ., Columbus, OH (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

OSTI Identifier:: 1838215

Alternate Identifier(s):: OSTI ID: 1841090; OSTI ID: 1903470

Grant/Contract Number:: SC0008550; SC0008850

Resource Type:: Published Article

Journal Name:: ACS Omega

Additional Journal Information:: Journal Name: ACS Omega Journal Volume: 7 Journal Issue: 2; Journal ID: ISSN 2470-1343

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Interaction energies; Composites; Mathematical methods; Layered materials; Two dimensional materials

Citation Formats


                    Ashraf, Ayesha, Herbert, John M., Muhammad, Shabbir, Farooqi, Bilal Ahmad, Farooq, Umar, Salman, Muhammad, and Ayub, Khurshid. Theoretical Approach to Evaluate the Gas-Sensing Performance of Graphene Nanoribbon/Oligothiophene Composites.  United States: N. p., 2022. 
Web.  doi:10.1021/acsomega.1c05863.

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                    Ashraf, Ayesha, Herbert, John M., Muhammad, Shabbir, Farooqi, Bilal Ahmad, Farooq, Umar, Salman, Muhammad, & Ayub, Khurshid. Theoretical Approach to Evaluate the Gas-Sensing Performance of Graphene Nanoribbon/Oligothiophene Composites.  United States.  https://doi.org/10.1021/acsomega.1c05863

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                    Ashraf, Ayesha, Herbert, John M., Muhammad, Shabbir, Farooqi, Bilal Ahmad, Farooq, Umar, Salman, Muhammad, and Ayub, Khurshid. Tue .  
"Theoretical Approach to Evaluate the Gas-Sensing Performance of Graphene Nanoribbon/Oligothiophene Composites".  United States.  https://doi.org/10.1021/acsomega.1c05863.

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@article{osti_1838215,

  title        = {Theoretical Approach to Evaluate the Gas-Sensing Performance of Graphene Nanoribbon/Oligothiophene Composites},

  author       = {Ashraf, Ayesha and Herbert, John M. and Muhammad, Shabbir and Farooqi, Bilal Ahmad and Farooq, Umar and Salman, Muhammad and Ayub, Khurshid},

  abstractNote = {Composite formation with graphene is an effective approach to increase the sensitivity of polythiophene (nPT) gas sensors. The interaction mechanism between gaseous analytes and graphene/nPT composite systems is still not clear, and density functional theory calculations are used to explore the interaction mechanism between graphene/nPT nanoribbon composites (with n = 3–9 thiophene units) and gaseous analytes CO, NH3, SO2, and NO2. For the studied analytes, the interaction energy ranges from –44.28 kcal/mol for (C54H30- 3PT)-NO2 to –2.37 kcal/mol for (C54H30-3PT)-CO at the counterpoise-corrected ωB97M-V/def2-TZVPD level of theory. The sensing mechanism is further evaluated by geometric analysis, ultraviolet–visible spectroscopy, density of-states analysis, calculation of global reactivity indices, and both frontier and natural bond orbital analyses. The variation in the highest occupied molecular orbital/lowest unoccupied molecular orbital gap of the composite indicates the change in conductivity upon complexation with the analyte. Energy decomposition analysis reveals that dispersion and charge transfer make the largest contributions to the interaction energy. The graphene/oligothiophene composite is more sensitive toward these analytes than either component taken alone due to larger changes in the orbital gap. The computational framework established in the present work can be used to evaluate and design graphene/nPT nanoribbon composite materials for gas sensors.},

  doi          = {10.1021/acsomega.1c05863},

  journal      = {ACS Omega},

  number       = 2,

  volume       = 7,

  place        = {United States},

  year         = {Tue Jan 04 00:00:00 EST 2022},

  month        = {Tue Jan 04 00:00:00 EST 2022}

}

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Graphene/polythiophene composites are widely used in a variety of optoelectronic devices and applications, e.g., as electrode materials in capacitors and solar cells, but the detailed molecular-level relationship between their structural and electronic properties is not well understood. We present a density functional theory study of these composites using model systems consisting of graphene nanosheets and nanoribbons sandwiched between oligothiophenes (up to 13 monomers in length). These systems are investigated by computing optical band gaps, UV–visible spectra, densities of states, and by analyzing noncovalent interactions in terms of the reduced density gradient. Frontier molecular orbital analysis reveals a significant decrease inmore »« less
Cited by 17
https://doi.org/10.1021/acs.jpcc.9b08090

Full Text Available
A Simple Correction for Nonadditive Dispersion within Extended Symmetry-Adapted Perturbation Theory (XSAPT)

Journal Article Lao, Ka Un ; Herbert, John M. - Journal of Chemical Theory and Computation

Extended symmetry-adapted perturbation theory (XSAPT), in conjunction with empirical “+aiD” potentials fit to ab initio dispersion data, is a low-scaling approach to compute intermolecular interaction energies in noncovalent clusters. One shortcoming is that the aiD atom–atom dispersion potentials are independent of the chemical environment of the atoms in question and therefore neglect nonadditive dispersion effects. These can be significant in large systems, so to account for them we test a simple correction to XSAPT(KS)+aiD, where “KS” indicates the use of Kohn–Sham orbitals. This correction, which can be evaluated at fourth-order cost using double-ζ basis sets, is based on comparing second-ordermore »« less
Cited by 19
https://doi.org/10.1021/acs.jctc.8b00527

Full Text Available
Silver clusters tune up electronic properties of graphene nanoflakes: A comprehensive theoretical study

Journal Article Jadoon, Tabish ; Carter-Fenk, Kevin ; Siddique, Muhammad Bilal Ahmed ; ... - Journal of Molecular Liquids

Graphene-silver composites reflect a synergic effect of both components with enhanced electronic, adsorption and catalytic properties. We introduce here the detailed theoretical study on geometric, thermodynamic and electronic properties of silver clusters Ag_n (n=2–10) adsorbed on graphene nanoflakes as a model for silver-graphene composites. First, a benchmark study is performed on Ag_n…coronene complexes (n=2, 4) by evaluating various functional against reported high level ab-initio method for the selection of best functional for further calculations. Then, density functional theory study at the best chosen level is performed to inquire how clustering of adsorbate attached with carbon surface can impact geometric, electronicmore »« less
Cited by 35
https://doi.org/10.1016/j.molliq.2019.111902

Full Text Available
Benchmark Data for Interactions in Zeolite Model Complexes and Their Use for Assessment and Validation of Electronic Structure Methods

Journal Article Zhao, Yan ; Truhlar, Donald G - Journal of Physical Chemistry C, 112(17):6860-6868

The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. We present benchmark binding energies for five zeolite model complexes, with four of the adsorbates bound noncovalently and one covalently. The binding energies were determined as the sum of the infinite-basis-set limit of Møller-Plesset second-order perturbation theory (MP2) energies and a CCSD(T) correction term evaluated with the aug-cc-pVDZ basis set. The basis set limit of MP2 energies was determined bymore »« less
https://doi.org/10.1021/jp7112363
Coupled Cluster and Density Functional Studies of Atomic Fluorine Chemisorption on Coronene as Model Systems for Graphene Fluorination

Journal Article Hutama, Aulia S. ; Hijikata, Yuh ; Irle, Stephan - Journal of Physical Chemistry. C

Potential energy curves (PECs) of atomic fluorine adsorption on coronene as a model for graphene or nanocarbon surfaces have been computed. The PECs were obtained by scanning the fluorine atom distance to one of the center carbon atoms of the coronene molecule as model system in a “top” position from 4.0 to1.0 Å in intervals of 0.1 Å using a variety of quantum chemical methods. Various density functional theory (DFT) functionals, such as B3LYP, PBE, PBE0, CAM-B3LYP, and LC-ωPBE; approximate DFT methods such as several levels of the density-functional tight-binding (DFTB) method, as well as ab initio wave function theorymore »« less
https://doi.org/10.1021/acs.jpcc.7b03627

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Title: Theoretical Approach to Evaluate the Gas-Sensing Performance of Graphene Nanoribbon/Oligothiophene Composites

Abstract

Citation Formats

Nanostructure Titania Reinforced Conducting Polymer Composites journal, June 2009

Synthesis of mesoporous polythiophene/MnO2 nanocomposite and its enhanced pseudocapacitive properties journal, April 2011

Predicting and Understanding Non-Covalent Interactions Using Novel Forms of Symmetry-Adapted Perturbation Theory journal, September 2021

Influence of filler dispersion on thin film composites sensing properties journal, August 2005

Synthesis and Characterization of Graphene/Polythiophene (GR/PT) Nanocomposites: Evaluation as High-Performance Supercapacitor Electrodes journal, April 2017

Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3 journal, February 2017

Effect of External Electric Field on H-Bonding and π-Stacking Interactions in Guanine Aggregates journal, October 2012

Molecular Balances Based on Aliphatic CH−π and Lone-Pair−π Interactions journal, May 2012

Inkjet printed chemical sensor array based on polythiophene conductive polymers journal, May 2007

An accurate cost effective DFT approach to study the sensing behaviour of polypyrrole towards nitrate ions in gas and aqueous phases journal, January 2016

Polythiophene/SiO2 nanocomposites prepared in the presence of surfactants and their application to glucose biosensing journal, October 2009

Strategy and Future Prospects to Develop Room-Temperature-Recoverable NO2 Gas Sensor Based on Two-Dimensional Molybdenum Disulfide journal, January 2021

Preparation and characterization of an electromagnetic material: The graphene nanosheet/polythiophene composite journal, October 2013

Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies journal, March 2016

Theoretical study of aluminum nitride nanotubes for chemical sensing of formaldehyde journal, January 2012

Enhancement of NO 2 -Sensing Performance at Room Temperature by Graphene-Modified Polythiophene journal, May 2016

Epitaxially grown graphene based gas sensors for ultra sensitive NO2 detection journal, July 2011

Metal Oxide Gas Sensors: Sensitivity and Influencing Factors journal, March 2010

Exploring and Exploiting Polar−π Interactions with Fluorinated Aromatic Amino Acids journal, June 2012

Intrinsic Response of Graphene Vapor Sensors journal, April 2009

Optical chemical sensors using polythiophene derivatives as active layer for detection of volatile organic compounds journal, February 2012

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals journal, July 2007

Chemical Vapor Detection Using Parent Polythiophene Nanofibers journal, August 2009

Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions journal, September 2015

Electronic structure of polythiophene gas sensors for chlorinated analytes journal, February 2020

Structure stability and electronic properties of Pt Ir (m + n = 2–7) clusters: A DFT study journal, August 2018

Adsorption of Gas Molecules on Graphene Nanoribbons and Its Implication for Nanoscale Molecule Sensor journal, August 2008

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package journal, September 2014

Electrospinning of Nanomaterials and Applications in Electronic Components and Devices journal, September 2010

Electrophilicity Index journal, March 1999

Ab-initio and DFT calculations on molecular structure, NBO, HOMO–LUMO study and a new vibrational analysis of 4-(Dimethylamino) Benzaldehyde journal, February 2015

From Oligomers to Polymer: Convergence in the HOMO−LUMO Gaps of Conjugated Oligomers journal, November 2006

Graphene-based smart materials journal, August 2017

NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient journal, August 2020

Electrospinning of Polystyrene/Polyhydroxybutyrate Nanofibers Doped with Porphyrin and Graphene for Chemiresistor Gas Sensors journal, February 2019

Are Bond Critical Points Really Critical for Hydrogen Bonding? journal, July 2013

cclib: A library for package-independent computational chemistry algorithms journal, January 2008

RF plasma-enhanced graphene–polymer composites as hole transport materials for perovskite solar cells journal, February 2018

Polymers for chemical sensing journal, April 2005

Chemiresistive Graphene Sensors for Ammonia Detection journal, April 2018

Gas Sensors Based on Chemi-Resistive Hybrid Functional Nanomaterials journal, March 2020

Optoelectronic Properties of Self-Assembled Nanostructures of Polymer Functionalized Polythiophene and Graphene journal, February 2018

Simplified tuning of long-range corrected density functionals for use in symmetry-adapted perturbation theory journal, July 2021

Reinterpreting π-stacking journal, January 2020

Multiwfn: A multifunctional wavefunction analyzer journal, December 2011

Ammonia gas-sensing based on polythiophene film prepared through electrophoretic deposition method journal, May 2016

Application of carbon nanostructures toward SO 2 and SO 3 adsorption: a comparison between pristine graphene and N-doped graphene by DFT calculations journal, January 2016

Compensated sulphonated polyaniline — correlation of processibility and crystalline structure journal, October 2001

Gas Sensors Based on Electrospun Nanofibers journal, March 2009

Theoretical insight of polypyrrole ammonia gas sensor journal, May 2013

Interaction of Graphene Quantum Dots with Oligothiophene: A Comprehensive Theoretical Study journal, November 2019

Dispersion-Corrected Mean-Field Electronic Structure Methods journal, April 2016

DFT Study of Polyaniline NH 3 , CO 2 , and CO Gas Sensors: Comparison with Recent Experimental Data journal, October 2013

Molecular structure and absorption spectral properties of Corrole Isomers: DFT and TDDFT-IEFPCM investigations journal, September 2018

ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation journal, June 2016

Adsorption of H 2 O , N H 3 , CO, N O 2 , and NO on graphene: A first-principles study journal, March 2008

Poly (3, 3 ‴ -dialkylquaterthiophene) Based Flexible Nitrogen Dioxide Gas Sensor journal, March 2018

Aromatic Rings in Chemical and Biological Recognition: Energetics and Structures journal, April 2011

In Situ Polymerization Deposition of Porous Conducting Polymer on Reduced Graphene Oxide for Gas Sensor journal, August 2014

Graphene oxide, reduced graphene oxide and composite thin films NO 2 sensing properties journal, March 2017

Detection of individual gas molecules adsorbed on graphene journal, July 2007

Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections journal, March 2011

Graphene-based gas sensors journal, January 2013

Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations journal, February 2016

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors journal, October 1970

Synthesis of polythiophene/graphene oxide composites by interfacial polymerization and evaluation of their electrical and electrochemical properties journal, April 2014

Structural characterization, material properties and sensor application study of in situ polymerized polypyrrole/silver doped titanium dioxide nanocomposites journal, June 2018

Macrocyclic Oligofurans: A Computational Study journal, February 2018

Transparent air filter for high-efficiency PM2.5 capture journal, February 2015

Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms journal, January 1934

Graphene/Polyaniline Nanocomposite for Hydrogen Sensing journal, September 2010

Graphene oxide/conducting polymer composite hydrogels journal, January 2011

A Review on Graphene-Based Gas/Vapor Sensors with Unique Properties and Potential Applications journal, November 2015

Flexible Graphene-Based Wearable Gas and Chemical Sensors journal, September 2017

Room temperature NO2 sensing properties of polythiophene films journal, September 2014

How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements? journal, August 2016

Spectral and electronic properties of π-conjugated oligomers and polymers of Poly (o-chloroaniline-co-o-toluidine) calculated with density functional theory journal, July 2015

Nanostructure Titania Reinforced Conducting Polymer Composites
journal, June 2009

Synthesis of mesoporous polythiophene/MnO2 nanocomposite and its enhanced pseudocapacitive properties
journal, April 2011

Predicting and Understanding Non-Covalent Interactions Using Novel Forms of Symmetry-Adapted Perturbation Theory
journal, September 2021

Influence of filler dispersion on thin film composites sensing properties
journal, August 2005

Synthesis and Characterization of Graphene/Polythiophene (GR/PT) Nanocomposites: Evaluation as High-Performance Supercapacitor Electrodes
journal, April 2017

Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3
journal, February 2017

Effect of External Electric Field on H-Bonding and π-Stacking Interactions in Guanine Aggregates
journal, October 2012

Molecular Balances Based on Aliphatic CH−π and Lone-Pair−π Interactions
journal, May 2012

Inkjet printed chemical sensor array based on polythiophene conductive polymers
journal, May 2007

An accurate cost effective DFT approach to study the sensing behaviour of polypyrrole towards nitrate ions in gas and aqueous phases
journal, January 2016

Polythiophene/SiO2 nanocomposites prepared in the presence of surfactants and their application to glucose biosensing
journal, October 2009

Strategy and Future Prospects to Develop Room-Temperature-Recoverable NO2 Gas Sensor Based on Two-Dimensional Molybdenum Disulfide
journal, January 2021

Preparation and characterization of an electromagnetic material: The graphene nanosheet/polythiophene composite
journal, October 2013

Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies
journal, March 2016

Theoretical study of aluminum nitride nanotubes for chemical sensing of formaldehyde
journal, January 2012

Enhancement of NO ₂ -Sensing Performance at Room Temperature by Graphene-Modified Polythiophene
journal, May 2016

Epitaxially grown graphene based gas sensors for ultra sensitive NO2 detection
journal, July 2011

Metal Oxide Gas Sensors: Sensitivity and Influencing Factors
journal, March 2010

Exploring and Exploiting Polar−π Interactions with Fluorinated Aromatic Amino Acids
journal, June 2012

Intrinsic Response of Graphene Vapor Sensors
journal, April 2009

Optical chemical sensors using polythiophene derivatives as active layer for detection of volatile organic compounds
journal, February 2012

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
journal, July 2007

Chemical Vapor Detection Using Parent Polythiophene Nanofibers
journal, August 2009

Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions
journal, September 2015

Electronic structure of polythiophene gas sensors for chlorinated analytes
journal, February 2020

Structure stability and electronic properties of Pt Ir (m + n = 2–7) clusters: A DFT study
journal, August 2018

Adsorption of Gas Molecules on Graphene Nanoribbons and Its Implication for Nanoscale Molecule Sensor
journal, August 2008

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014

Electrospinning of Nanomaterials and Applications in Electronic Components and Devices
journal, September 2010

Electrophilicity Index
journal, March 1999

Ab-initio and DFT calculations on molecular structure, NBO, HOMO–LUMO study and a new vibrational analysis of 4-(Dimethylamino) Benzaldehyde
journal, February 2015

From Oligomers to Polymer: Convergence in the HOMO−LUMO Gaps of Conjugated Oligomers
journal, November 2006

Graphene-based smart materials
journal, August 2017

NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient
journal, August 2020

Electrospinning of Polystyrene/Polyhydroxybutyrate Nanofibers Doped with Porphyrin and Graphene for Chemiresistor Gas Sensors
journal, February 2019

Are Bond Critical Points Really Critical for Hydrogen Bonding?
journal, July 2013

cclib: A library for package-independent computational chemistry algorithms
journal, January 2008

RF plasma-enhanced graphene–polymer composites as hole transport materials for perovskite solar cells
journal, February 2018

Polymers for chemical sensing
journal, April 2005

Chemiresistive Graphene Sensors for Ammonia Detection
journal, April 2018

Gas Sensors Based on Chemi-Resistive Hybrid Functional Nanomaterials
journal, March 2020

Optoelectronic Properties of Self-Assembled Nanostructures of Polymer Functionalized Polythiophene and Graphene
journal, February 2018

Simplified tuning of long-range corrected density functionals for use in symmetry-adapted perturbation theory
journal, July 2021

Reinterpreting π-stacking
journal, January 2020

Multiwfn: A multifunctional wavefunction analyzer
journal, December 2011

Ammonia gas-sensing based on polythiophene film prepared through electrophoretic deposition method
journal, May 2016

Application of carbon nanostructures toward SO ₂ and SO ₃ adsorption: a comparison between pristine graphene and N-doped graphene by DFT calculations
journal, January 2016

Compensated sulphonated polyaniline — correlation of processibility and crystalline structure
journal, October 2001

Gas Sensors Based on Electrospun Nanofibers
journal, March 2009

Theoretical insight of polypyrrole ammonia gas sensor
journal, May 2013

Interaction of Graphene Quantum Dots with Oligothiophene: A Comprehensive Theoretical Study
journal, November 2019

Dispersion-Corrected Mean-Field Electronic Structure Methods
journal, April 2016

DFT Study of Polyaniline NH ₃ , CO ₂ , and CO Gas Sensors: Comparison with Recent Experimental Data
journal, October 2013

Molecular structure and absorption spectral properties of Corrole Isomers: DFT and TDDFT-IEFPCM investigations
journal, September 2018

ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
journal, June 2016

Adsorption of $H_{2} O$ , $N H_{3}$ , CO, $N O_{2}$ , and NO on graphene: A first-principles study
journal, March 2008

Poly (3, 3 ^‴ -dialkylquaterthiophene) Based Flexible Nitrogen Dioxide Gas Sensor
journal, March 2018

Aromatic Rings in Chemical and Biological Recognition: Energetics and Structures
journal, April 2011

In Situ Polymerization Deposition of Porous Conducting Polymer on Reduced Graphene Oxide for Gas Sensor
journal, August 2014

Graphene oxide, reduced graphene oxide and composite thin films NO ₂ sensing properties
journal, March 2017

Detection of individual gas molecules adsorbed on graphene
journal, July 2007

Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections
journal, March 2011

Graphene-based gas sensors
journal, January 2013

Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations
journal, February 2016

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
journal, October 1970

Synthesis of polythiophene/graphene oxide composites by interfacial polymerization and evaluation of their electrical and electrochemical properties
journal, April 2014

Structural characterization, material properties and sensor application study of in situ polymerized polypyrrole/silver doped titanium dioxide nanocomposites
journal, June 2018

Macrocyclic Oligofurans: A Computational Study
journal, February 2018

Transparent air filter for high-efficiency PM2.5 capture
journal, February 2015

Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms
journal, January 1934

Graphene/Polyaniline Nanocomposite for Hydrogen Sensing
journal, September 2010

Graphene oxide/conducting polymer composite hydrogels
journal, January 2011

A Review on Graphene-Based Gas/Vapor Sensors with Unique Properties and Potential Applications
journal, November 2015

Flexible Graphene-Based Wearable Gas and Chemical Sensors
journal, September 2017

Room temperature NO2 sensing properties of polythiophene films
journal, September 2014

How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements?
journal, August 2016

Spectral and electronic properties of π-conjugated oligomers and polymers of Poly (o-chloroaniline-co-o-toluidine) calculated with density functional theory
journal, July 2015

VMD: Visual molecular dynamics
journal, February 1996

Doping and Dedoping Processes of Polypyrrole: DFT Study with Hybrid Functionals
journal, July 2014