相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Ultrasound-assisted polymerization of benzoquinone (BQ) with triphenylamine (TPA): comparison of computational and experimental studies
Neetika Singh et al.
POLYMER BULLETIN (2021)
Experimental and computational studies of novel Sudan-I dye modified conjugated oligomers: Efficient 1O2 generation and antileishmanial characteristics
Neetika Singh et al.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS (2021)
Synthesis and characterization of lawsone incorporated singlet oxygen generating conjugated polymers: Experimental and computational studies
Neetika Singh et al.
JOURNAL OF MOLECULAR STRUCTURE (2021)
Experimental and Theoretical Studies of Novel Azo Benzene Functionalized Conjugated Polymers: In-vitro Antileishmanial Activity and Bioimaging
Neetika Singh et al.
SCIENTIFIC REPORTS (2020)
Application of Density Functional Theory computation (DFT) and Process Capability Study for performance evaluation of Orthophosphate removal process using Polyaniline@Hematite-titaniferous sand composite (PANI@HTS) as a substrate
Mohamed Benafqir et al.
SEPARATION AND PURIFICATION TECHNOLOGY (2020)
A computational chemistry approach to modelling conducting polymers in ionic liquids for next generation batteries
Ben Craig et al.
ENERGY REPORTS (2020)
Experimental and theoretical studies of benzoquinone modified poly(ortho-phenylenediamine): singlet oxygen generating oligomers
Neetika Singh et al.
COLLOID AND POLYMER SCIENCE (2020)
Carboxymethyl cellulose improved adsorption capacity of polypyrrole/CMC composite nanoparticles for removal of reactive dyes: Experimental optimization and DFT calculation
Marjan Tanzifi et al.
CHEMOSPHERE (2020)
A comparison of experimental and theoretical studies of benzoquinone modified poly(thiophene): effect of polymerization techniques on the structure and properties
Neetika Singh et al.
RSC ADVANCES (2020)
Theoretical design, synthesis and studies on the solvatochromic behaviour of low band gap phenylenevinylene based copolymers
Sowmya Xavier et al.
EUROPEAN POLYMER JOURNAL (2019)
Ultrasound-Assisted Polymerization of Dyes with Phenylenediamines: Facile Method To Design Polymeric Photosensitizers with Enhanced Singlet Oxygen Generation Characteristics and Anticancer Activity
Neetika Singh et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2019)
Molecular wires formed from native and push-pull derivatives polypyrroles and β-cyclodextrins: A HOMO-LUMO gap theoretical investigation
Eliziane S. Santos et al.
CHEMICAL PHYSICS LETTERS (2019)
Electrochemical and quantum chemical study of polyaniline nanoparticles suspension in HCl and H2SO4
Hadiseh Nazari et al.
ELECTROCHIMICA ACTA (2019)
Visible-light driven photocatalytic degradation of bisphenol-A using ultrasonically synthesized polypyrrole/K-birnessite nanohybrids: Experimental and DFT studies
Jannatun Zia et al.
JOURNAL OF ENVIRONMENTAL SCIENCES (2019)
Chemical sensors based on N-substituted polyaniline derivatives: reactivity and adsorption studies via electronic structure calculations
Larissa O. Mandu et al.
JOURNAL OF MOLECULAR MODELING (2018)
Preparation and spectroscopic properties, density functional theory calculations and nonlinear optical properties of poly (acrylic acid-co-acrylamide)-graft-polyaniline
H. R. Abd El-Mageed et al.
JOURNAL OF MOLECULAR STRUCTURE (2018)
Luminol modified polycarbazole and poly(o-anisidine): Theoretical insights compared with experimental data
Sapana Jadoun et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2018)
A photophysical and spectroelectrochemical study on N-phenyl-carbazoles and their oxidized species
Cristina Lujan Ramirez et al.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY (2018)
DFT/TD-DFT study on halogen doping and solvent contributions to the structural and optoelectronic properties of poly[3,6-carbazole] and poly[indolo(3,2-b)-carbazole]
S. Gopalakrishnan et al.
STRUCTURAL CHEMISTRY (2018)
Facile synthesis of polypyrrole encapsulated V2O5 nanohybrids for visible light driven green sonophotocatalytic degradation of antibiotics
Jannatun Zia et al.
JOURNAL OF MOLECULAR LIQUIDS (2018)
Sensor applications of polypyrrole for oxynitrogen analytes: a DFT study
Fatima Wasim et al.
JOURNAL OF MOLECULAR MODELING (2018)
Conjugated polymers: A systematic investigation of their electronic and geometric properties using density functional theory and semi-empirical methods
Khanh B. Vu et al.
SYNTHETIC METALS (2018)
Adsorption of Benzene-Polycarboxylic Acids on the Electrosynthesized Polyaniline Films: Experimental and DFT Calculation
Mohamed Laabd et al.
JOURNAL OF POLYMERS AND THE ENVIRONMENT (2017)
Inter-molecular interaction in Polypyrrole/TiO2: A DFT study
Habib Ullah
JOURNAL OF ALLOYS AND COMPOUNDS (2017)
Energy band structure and electronic transport properties of chlorine-doped polyaniline from ab initio calculations
A. S. Reis et al.
SYNTHETIC METALS (2017)
Influence of Luminol Doping of Poly(o-phenylenediamine) on the Spectral, Morphological, and Fluorescent properties: A Potential Fluorescent Marker for Early detection and Diagnosis of Leishmania donovani
Ufana Riaz et al.
ACS APPLIED MATERIALS & INTERFACES (2017)
DFT studies on the structural and vibrational properties of polyenes
Teobald Kupka et al.
JOURNAL OF MOLECULAR MODELING (2016)
DFT and TD-DFT study on the structural and optoelectronic characteristics of chemically modified donor-acceptor conjugated oligomers for organic polymer solar cells
Francisco C. Franco et al.
POLYMER (2016)
Determination of toxic carbonyl species including acetone, formaldehyde, and phosgene by polyaniline emeraldine gas sensor using DFT calculation
Pinit Ariyageadsakul et al.
SENSORS AND ACTUATORS B-CHEMICAL (2016)
Semi empirical and Ab initio methods for calculation of polarizability (α) and the hyperpolarizability (β) of substituted polyacetylene chain
Nouar Sofiane Labidi
ARABIAN JOURNAL OF CHEMISTRY (2016)
Polycarbazoles and polytriphenylamines showing aggregation-induced emission (AIE) and intramolecular charge transfer (ICT) behavior for the optical detection of nitroaromatic compounds
Wenyue Dong et al.
POLYMER (2015)
Ab-initio study of interaction of some atmospheric gases (SO2, NH3, H2O, CO, CH4 and CO2) with polypyrrole (3PPy) gas sensor: DFT calculations
Ali Shokuhi Rad et al.
SENSORS AND ACTUATORS B-CHEMICAL (2015)
Molecular modeling and experimental studies on structure and NMR parameters of 9-benzyl-3,6-diiodo-9H-carbazole
Klaudia Radula-Janik et al.
STRUCTURAL CHEMISTRY (2015)
First-principles study of the effect of functional groups on polyaniline backbone
X. P. Chen et al.
SCIENTIFIC REPORTS (2015)
DFT study of structural, vibrational and electronic properties of polyaniline pernigraniline model compounds
Abhishek Kumar Mishra
JOURNAL OF COMPUTATIONAL SCIENCE (2015)
DFT study of charge-transfer and opto-electronic properties of some new materials involving carbazole units
A. Hlel et al.
COMPUTATIONAL CONDENSED MATTER (2015)
The IR and Raman spectra of polyaniline adsorbed on the glass surface; comparison of experimental, empirical force field, and quantum chemical results
Jonas Tokarsky et al.
EUROPEAN POLYMER JOURNAL (2014)
Doping and Dedoping Processes of Polypyrrole: DFT Study with Hybrid Functionals
Habib Ullah et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2014)
Microwave-assisted degradation of acid orange using a conjugated polymer, polyaniline, as catalyst
Ufana Riaz et al.
ARABIAN JOURNAL OF CHEMISTRY (2014)
Effects of die shape modifications on the geometrical and dimensional accuracies of cold forged AUV propeller blade
A. B. Abdullah
International Journal of Physical Sciences (2012)
Microwave-Assisted Solid State in Situ Polymerization and Intercalation of Poly(carbazole) between Bentonite Layers: Effect of Microwave Irradiation and Gallery Confinement on the Spectral, Fluorescent, and Morphological Properties
Ufana Riaz et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Theoretical study on polyaniline gas sensors: Examinations of response mechanism for alcohol
Sha-Sha Liu et al.
SYNTHETIC METALS (2012)
Comparative study of kinetics isomerization of substituted polyacetylene (Cl, F and I): Ab initio and DFT calculations
Abdelbaki Djebaili et al.
JOURNAL OF SAUDI CHEMICAL SOCIETY (2012)
13C chemical shifts of polyacetylene chains with charged conformational defects: A GIAO-DFT study
G. Colherinhas et al.
CHEMICAL PHYSICS LETTERS (2011)
Twist Angle Plays an Important Role in Photophysical Properties of a Donor-Acceptor-Type Conjugated Polymer: A Combined Ensemble and Single-Molecule Study
Satoshi Habuchi et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2011)
Polyaniline-water interactions: A theoretical investigation with the polarisable continuum model
J. Romanova et al.
SYNTHETIC METALS (2010)
Understanding on absorption and fluorescence electronic transitions of carbazole-based conducting polymers: TD-DFT approaches
Songwut Suramitr et al.
THEORETICAL CHEMISTRY ACCOUNTS (2010)
On the accurate calculation of polarizabilities and second hyperpolarizabilities of polyacetylene oligomer chains using the CAM-B3LYP density functional
Peter A. Limacher et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
A Comparative Ab Initio and DFT Study of Polyaniline Leucoemeraldine Base and Its Oligomers
Abhishek Kumar Mishra et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Atomistic force field and electronic properties of cerbazole: from monomer to macrocycle
Thorsten Vehoff et al.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2008)
On the molecular properties of polyaniline: A comprehensive theoretical study
Carlos Aleman et al.
POLYMER (2008)
Structural, electronic, and optical properties of 9-heterofluorenes: A quantum chemical study
Run-Feng Chen et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Theoretical investigation of excited states of large polyene cations as model systems for lightly doped polyacetylene
Ulrike Salzner
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Study of static dipole polarizabilities, dipole moments, and chemical hardness for linear CH3-(C=C)n-X (X = H, F, Cl, Br, and NO2 and n=1-4) molecules
S. Vijayakumar et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2006)
Bond length alternation and energy band gap of polyyne
Shujiang Yang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
The electronic structure and optical properties of carbazole-based conjugated oligomers and polymers: A theoretical investigation
L Yang et al.
POLYMER (2006)
Doping of polyaniline by acid-base chemistry: Density functional calculations with periodic boundary conditions
A Varela-Alvarez et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Density functional theory and empirical derived force fields for the delocalized polaron form of polyaniline - Application to properties determination of an isolated oligomer using molecular dynamics simulations
Z Cherrak et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2005)
Density-functional-based tight-binding approach to polarons in conjugated polymers
TB Lynge et al.
COMPUTATIONAL MATERIALS SCIENCE (2004)
Analysis of X-ray photoelectron spectra of electrochemically prepared polyaniline by DFT calculations using model molecules
K Takaoka et al.
JOURNAL OF MOLECULAR STRUCTURE (2002)
Semiempirical calculations of aniline oligomers hyperpolarisabilities
AED Machado et al.
CHEMICAL PHYSICS LETTERS (2002)
A time-dependent DFT study on band gaps and effective conjugation lengths of polyacetylene, polyphenylene, polypentafulvene, polycyclopentadiene, polypyrrole, polyfuran, polysilole, polyphosphole, and polythiophene
J Ma et al.
MACROMOLECULES (2002)
Redox behavior of polyaniline as influenced by aromatic sulphonate anions: cyclic voltammetry and molecular modeling
S Tawde et al.
SYNTHETIC METALS (2001)
Comparison of the INDO band structures of polyacetylene, polythiophene, polyfuran, and polypyrrole
I Ivanov et al.
SYNTHETIC METALS (2001)
A combined ab initio and semi-empirical study on the theoretical vibrational spectra and physical properties of polypyrrole
I Rabias et al.
COMPUTATIONAL AND THEORETICAL POLYMER SCIENCE (2001)
Theoretical X-ray photoelectron spectra of polymers by deMon DFT calculations using the model dimers
T Otsuka et al.
JOURNAL OF MOLECULAR STRUCTURE (2000)
Calculations of band gaps in polyaniline from theoretical studies of oligomers
O Kwon et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2000)