Books & Articles

@article{Dasari20131925,
title = {Effect of humic acids and sunlight on the cytotoxicity of engineered zinc oxide and titanium dioxide nanoparticles to a river bacterial assemblage},
author = { Hwang H.-M. Dasari T.P.},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-84883767125&partnerID=40&md5=e2770cffb5521b7bf048284305c93c0a},
doi = {10.1016/S1001-0742(12)60271-X},
year = {2013},
date = {2013-01-01},
journal = {Journal of Environmental Sciences (China)},
volume = {25},
number = {9},
pages = {1925--1935},
abstract = {The effect of a terrestrial humic acid (HA) and Suwannee River HA on the cytotoxicity of engineered zinc oxide nanoparticles (ZnONPs) and titanium dioxide nanoparticles (TiO2NPs) to natural aquatic bacterial assemblages was measured with spread plate counting. The effect of HA (10 and 40 ppm) on the cytotoxicity of ZnONPs and TiO2NPs was tested factorially in the presence and absence of natural sunlight (light irradiation (LI)). The experiment was of full factorial, completely randomized design and the results were analyzed using the General Linear Model in SAS analytical software. The method of least squares means was used to separate the means or combinations of means. We determined the mechanism of toxicity via measurements of oxidative stress and metal ions. The toxicity of ZnONPs and TiO2NPs to natural aquatic bacterial assemblages appears to be concentration dependent. Moreover, the cytotoxicity of ZnONPs and TiO2NPs appeared to be affected by HA concentration, the presence of sunlight irradiation, and the dynamic multiple interactions among these factors. With respect to light versus darkness in the control group, the data indicate that bacterial viability was inhibited more in the light exposure than in the darkness exposure. The same was true in the HA treatment groups. With respect to terrestrial versus Suwanee River HA for a given nanoparticle, in light versus darkness, bacterial viability was more inhibited in the light treatment groups containing the terrestrial HA than in those containing Suwanee River HA. Differences in the extent of reactive oxygen species formation, adsorption/binding of ZnONPs/TiO2NPs by HA, and the levels of free metal ions were speculated to account for the observed cytotoxicity. TEM images indicate the attachment and binding of the tested nanoparticles to natural bacterial assemblages. Besides the individual parameter, significant effects on bacterial viability count were also observed in the following combined treatments: HA-ZnONPs, HA-LI, ZnONPs-LI, and HA-ZnONPs-LI. The main effects of all independent variables, plus interaction effects in all cases were significant with TiO2NPs. textcopyright 2013 The Research Centre for Eco-Environmental Sciences, Chinese Academy of Sciences.},
keywords = {article; bacterium; chemistry; classification; humic substance; microbiology; oxidative stress; river; sunlight; transmission electron microscopy, Bacteria, Bacteria; Humic Substances; Metal Nanoparticles; Microscopy, Bacterial assemblages; Completely randomized designs; Humic acid; Median Lethal concentration; Method of least squares; Reactive oxygen species; Titanium dioxide nanoparticles; Zinc oxide nanoparticles, bacterium; concentration (composition); experimental study; humic acid; nanotechnology; oxidation; titanium; toxicity; zinc, Biological materials; Cytotoxicity; Enzyme immobilization; Irradiation; Least squares approximations; Metal ions; Nanoparticles; Organic acids; Oxides; Oxygen; Rivers; Titanium dioxide; Toxicity; Zinc oxide, Electron, metal nanoparticle; titanium; titanium dioxide, Suwannee River; United States, Transmission; Oxidative Stress; Rivers; Sunlight; Titanium; Water Microbiology},
pubstate = {published},
tppubtype = {article}
}

@article{Dasari2013882,
title = {Determination of the mechanism of photoinduced toxicity of selected metal oxide nanoparticles (ZnO, CuO, Co3O4 and TiO2) to E. coli bacteria},
author = { Pathakoti K Hwang H.-M. Dasari T.P.},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-84877823140&partnerID=40&md5=62c6a318e13dbe616498106017cff3e4},
doi = {10.1016/S1001-0742(12)60152-1},
year = {2013},
date = {2013-01-01},
journal = {Journal of Environmental Sciences (China)},
volume = {25},
number = {5},
pages = {882--888},
abstract = {Cytotoxicity of selected metal oxide nanoparticles (MNPs) (ZnO, CuO, Co3O4 and TiO2) was investigated in Escherichia coli both under light and dark conditions. Cytotoxicity experiments were conducted with spread plate counting and the LC50 values were calculated. We determined the mechanism of toxicity via measurements of oxidative stress, reduced glutathione, lipid peroxidation, and metal ions. The overall ranking of the LC50 values was in the order of ZnO textless CuO textless Co3O4 textless TiO2 under dark condition and ZnO textless CuO textless TiO2 textless Co3O4 under light condition. ZnO MNPs were the most toxic among the tested nanoparticles. Our results indicate depletion of reduced glutathione level and elevation of malondialdehyde level correlated with the increase in oxidative stress. Released metal ions were found to have partial effect on the toxicity of MNPs to E. coli. In summary, the dynamic interactions of multiple mechanisms lead to the toxicity of the tested MNPs to E. coli. textcopyright 2013 The Research Centre for Eco-Environmental Sciences, Chinese Academy of Sciences.},
keywords = {article; drug effect; Escherichia coli; lipid peroxidation; metabolism; oxidative stress; radiation exposure; sunlight, coliform bacterium; lipid; oxidation; oxide; toxicity, Copper; Escherichia coli; Glutathione; Lipid Peroxidation; Metal Nanoparticles; Oxidative Stress; Oxides; Reactive Oxygen Species; Sunlight, copper; glutathione; metal nanoparticle; oxide; reactive oxygen metabolite, Escherichia coli; Lipids; Metal ions; Metallic compounds; Nanoparticles; Oxidative stress; Peptides; Titanium dioxide; Zinc oxide, Lipid peroxidation; Median Lethal concentration; Metal oxide nanoparticles; Reactive oxygen species; Reduced glutathione, Toxicity},
pubstate = {published},
tppubtype = {article}
}

@article{He2013858,
title = {Influence of marine oligosaccharides on the response of various biological systems to UV irradiation},
author = { Li R Huang G Hwang H.-M. Jiang X He X.},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-84876716478&partnerID=40&md5=d97541a972ebacc5e6f961c03bf697ff},
doi = {10.1016/j.jff.2013.01.035},
year = {2013},
date = {2013-01-01},
journal = {Journal of Functional Foods},
volume = {5},
number = {2},
pages = {858--868},
abstract = {Low molecular weight alginate-derived oligosaccharide (ADO) (373-571. Da) and chito-oligosaccharide (COS) (855-1671. Da) were purified from alginate and chitosan, and known as marine oligosaccharides with polyanionic and polycationic properties, respectively. We compared the effects of ADO and COS on cell regulation using several biological models (Candida albicans, Escherichia coli and Bacillus subtilis spore), cellular uptake determination, erythrocytes haemolysis inhibition and antioxidant capacity assay to investigate stress response under UV radiation. Our results further confirmed the anti-UVR potential of ADO and COS and their potential for commercial UVR protector application in the area of functional foods as food ingredients. textcopyright 2013 Elsevier Ltd.},
keywords = {Bacillus subtilis; Candida albicans; Escherichia coli},
pubstate = {published},
tppubtype = {article}
}

@article{Pathakoti2013163,
title = {In vitro cytotoxicity of CdSe/ZnS quantum dots with different surface coatings to human keratinocytes HaCaT cells},
author = { Hwang H.-M. Xu H Aguilar Z P Wang A Pathakoti K.},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-84872389332&partnerID=40&md5=e88378a9150ecf2e2202b4ba8d92a9ec},
doi = {10.1016/S1001-0742(12)60015-1},
year = {2013},
date = {2013-01-01},
journal = {Journal of Environmental Sciences (China)},
volume = {25},
number = {1},
pages = {163--171},
abstract = {Quantum dots (QD) nanoparticles have been widely used in biomedical and electronics fields, because of their novel optical properties. Consequently it confers enormous potential for human exposure and environmental release. To increase the biocompatibility of QDs, a variety of surface coatings or functional groups are added to increase their bioactivity and water solubility. Human adult low calcium high temperature (HaCaT) cells are the epithelial cells derived from adult human skin that exhibits normal differentiation capacity and a DNA fingerprint pattern that is unaffected by long-term cultivation, transformation, or the presence of multiple chromosomal alternations. Human keratinocytes, HaCaT cells were used to systematically evaluate the cytotoxicity of biocompatible QD made of CdSe metal core and ZnS shell with three different coatings and at three different wavelengths (530, 580 and 620 nm). In terms of halfmaximal inhibitory concentration, QSA-QDs with amine-polyethyleneglycol coating and QSH-QDs with amphiphilic polymer coating were not cytotoxic, while QEI-QDs with polyethylenimine coating were highly toxic to the HaCaT cells in comparison to a reference CuInS2/ZnS. QEI-QDs led to significant increase in reactive oxygen species, decrease in mitochondrial membrane potential and DNA damage in HaCaT cells. The mechanisms of toxicity of QEI-530 and QEI-580 can be attributed to the combination of intracellular reactive oxygen species production and loss of MMP. The QDs toxicity can be attributed to the polyethylemimine surface coating which was highly toxic to cells in comparison with amine-polyethyleneglycol, but not due to the release of cadmium ions. textcopyright 2013 The Research Centre for Eco-Environmental Sciences, Chinese Academy of Sciences.},
keywords = {article; cell line; drug effect; human; keratinocyte, bioactivity; concentration (composition); DNA fingerprinting; genotoxicity; inhibitor; membrane; mitochondrion; quantum mechanics, Biocompatibility; Cadmium; Cadmium compounds; Cells; Cytology; Cytotoxicity; Nanoparticles; Optical properties; Organic compounds; Oxygen; Semiconductor quantum dots; Toxicity; Zinc sulfide, Cadmium Compounds; Cell Line; Humans; Keratinocytes; Quantum Dots; Selenium Compounds; Sulfides; Zinc Compounds, cadmium derivative; cadmium selenide; quantum dot; selenium derivative; sulfide; zinc derivative; zinc sulfide, Coatings},
pubstate = {published},
tppubtype = {article}
}

@incollection{Pustovit2013,
title = {Cooperative Effects in Plasmonics},
author = { Vitaliy N. Pustovit and Tigran V. Shahbazyan},
url = {http://link.springer.com/10.1007/978-94-007-7805-4_15},
doi = {10.1007/978-94-007-7805-4_15},
year = {2013},
date = {2013-01-01},
booktitle = {Plasmonics: Theory and Applications},
pages = {525--565},
keywords = {},
pubstate = {published},
tppubtype = {incollection}
}

@article{Smith20131681,
title = {Conventional strain energies of 1,2-dihydroazete, 2,3-dihydroazete, 1,2-dihydrophosphete, and 2,3-dihydrophosphete},
author = { S.A.a Smith and Q.b Cheng and G.a Hill and D.H.b Magers},
url = {http://www.scopus.com/inward/record.url?eid=2-s2.0-84885177720&partnerID=40&md5=f30209bb1a027235517b7d40d7a7f4d6},
doi = {10.1007/s11224-012-0186-9},
issn = {10400400},
year = {2013},
date = {2013-01-01},
journal = {Structural Chemistry},
volume = {24},
number = {5},
pages = {1681-1691},
abstract = {The conventional strain energies of 1,2-dihydroazete, 2,3-dihydroazete, 1,2-dihydrophosphete, and 2,3-dihydrophosphete are determined within the isodesmic, homodesmotic, and hyperhomodesmotic models. Optimum equilibrium geometries, harmonic vibrational frequencies, and corresponding electronic energies and zero-point vibrational energies are computed for all pertinent molecular systems using SCF theory, second-order perturbation theory, and density functional theory and employing the correlation consistent basis sets cc-pVDZ, cc-pVTZ, and cc-pVQZ. Single-point fourth-order perturbation theory, CCSD, and CCSD(T) calculations employing the cc-pVTZ and the cc-pVQZ basis sets are computed using the MP2/cc-pVTZ and MP2/cc-pVQZ optimized geometries, respectfully, to ascertain the contribution of higher order correlation. Three DFT functionals, B3LYP, wB97XD, and M06-2X, are employed to determine whether they can yield results similar to those obtained at the CCSD(T) level. © 2013 Springer Science+Business Media New York.},
note = {cited By 1},
keywords = {},
pubstate = {published},
tppubtype = {article}
}

@article{Gardner20133543,
title = {Theoretical study of the pre- and post-translational effects of adenine and thymine tautomers and methyl derivatives},
author = { N.a Gardner and D.b Magers and G.a Hill Jr.},
url = {http://www.scopus.com/inward/record.url?eid=2-s2.0-84882979785&partnerID=40&md5=c3fa505dcf0279a8ab314d32cee4e1c8},
doi = {10.1007/s00894-013-1833-9},
issn = {16102940},
year = {2013},
date = {2013-01-01},
journal = {Journal of Molecular Modeling},
volume = {19},
number = {9},
pages = {3543-3549},
abstract = {The study of pre-translational effects (ionization, tautomerization) and post-translational effects (methylation) of adenine and thymine has only recently been the focus of some studies. These effects can potentially help regulate gene expression as well as potentially disrupt normal gene function. Because of this wide array of roles, greater insight into these effects in deoxyribonucleic acids (DNA) are paramount. There has been considerable research of each phenomenon (tautomerization, methylation and ionization) individually. In this work, we attempt to shed light upon the pre-translational effects and post translational effects of adenine and thymine by investigating the electron affinities (EAs) and ionization potentials (IPs) of the major and minor tautomers and their methyl derivatives. We performed all calculations using the density functional theory (DFT) B3LYP functional accompanied with 6-311G(d,p), 6-311+G(d,p) and 6-311++G(df,pd) basis sets. Our results reveal that the thymine tautomer has a higher EA and IP than the adenine tautomers. The higher EA suggests that an electron that attaches to the AT base pair would predominately attach to the thymine instead of adenine. The higher IP would suggest that an electron that is removed from the AT base pair would be predominately removed from the adenine within the base pair. Understanding how tautomerization, ionization and methylation differences change effects, discourages, or promotes one another is lacking. In this work, we begin the steps of integrating these effects with one another, to gain a greater understanding of molecular changes in DNA bases. © 2013 Springer-Verlag Berlin Heidelberg.},
note = {cited By 3},
keywords = {adenine; cytosine; cytosine derivative; DNA base; methyl group; thymine, Adenine; DNA; Electrons; Methylation; Models, article; chemical structure; density functional theory; electron; ionization; methylation; oxidation; priority journal; protein processing; tautomer; tautomerization; theoretical study, Theoretical; Thymine},
pubstate = {published},
tppubtype = {article}
}

@article{Smith2013558,
title = {Conventional strain energies of azetidine and phosphetane: Can density functional theory yield reliable results?},
author = { S.A.a Smith and K.E.b Hand and M.L.b Love and G.a Hill and D.H.b Magers},
url = {http://www.scopus.com/inward/record.url?eid=2-s2.0-84873741872&partnerID=40&md5=371483810d9ba25644e3354cbbd0252f},
doi = {10.1002/jcc.23165},
issn = {01928651},
year = {2013},
date = {2013-01-01},
journal = {Journal of Computational Chemistry},
volume = {34},
number = {7},
pages = {558-565},
abstract = {The conventional strain energies for azetidine and phosphetane are determined within the isodesmic, homodesmotic, and hyperhomodesmotic models. Optimum equilibrium geometries, harmonic vibrational frequencies, and corresponding electronic energies and zero-point vibrational energies are computed for all pertinent molecular systems using self-consistent field theory, second-order perturbation theory, and density functional theory and using the correlation consistent basis sets cc-pVDZ, cc-pVTZ, and cc-pVQZ. Single point fourth-order perturbation theory, CCSD, and CCSD(T) calculations using the cc-pVTZ and the cc-pVQZ basis sets are computed using the MP2/cc-pVTZ and MP2/cc-pVQZ optimized geometries, respectively, to ascertain the contribution of higher order correlation effects and to determine if the quadruple-zeta valence basis set is needed when higher order correlation is included. In the density functional theory study, eight different functionals are used including B3LYP, wB97XD, and M06-2X to determine if any functional can yield results similar to those obtained at the CCSD(T) level. © 2012 Wiley Periodicals, Inc.},
note = {cited By 3},
keywords = {article; chemical structure; chemistry; quantum theory, azetidine; azetidine derivative; phosphorus derivative, Azetidines; Molecular Structure; Phosphorus Compounds; Quantum Theory, Density functional theory; Mean field theory; Molecular orbitals; Organic compounds, Strain energy},
pubstate = {published},
tppubtype = {article}
}

@article{Kolodziejczyk20131451,
title = {Conformational analysis of flephedrone using quantum mechanical models},
author = { W.a Kolodziejczyk and J.a Jodkowski and T.M.b d Holmes and G.A.c Hill},
url = {http://www.scopus.com/inward/record.url?eid=2-s2.0-84877125462&partnerID=40&md5=f1c4be6ff3aceeca045e69cbc71be5c3},
doi = {10.1007/s00894-012-1673-z},
issn = {16102940},
year = {2013},
date = {2013-01-01},
journal = {Journal of Molecular Modeling},
volume = {19},
number = {3},
pages = {1451-1458},
abstract = {Flephedrone is an analogue of cathinone - chemically similar to ephedrine, cathine and other amphetamines. Conformations of all isomers of flephedrone have been studied at the quantum-chemical level. Calculations have been performed using DFT and MP2 methods with two basis sets - 6-31G and 6-31G(d,p). Results show that there are low energy conformers for the ortho, meta, and para isomers that are connected by way of low-barrier transition states. Boltzmann distribution of population predicts the highest population for the 1-meta conformer with a 10 % increase in solution. The molecular electrostatic potential surface data for each molecule has been calculated revealing likely reaction sites. © 2012 The Author(s).},
note = {cited By 1},
keywords = {2 fluoromethcathinone; 3 fluoromethcathinone; 4 fluoromethcathinone; cathinone; flephedrone; unclassified drug, Alkaloids; Amphetamines; Designer Drugs; Molecular Conformation; Propiophenones; Psychotropic Drugs; Static Electricity, article; chemical structure; conformational transition; crystal structure; density functional theory; isomerism; priority journal; quantum chemistry; quantum mechanics; static electricity; thermodynamics},
pubstate = {published},
tppubtype = {article}
}

@article{Saloni20131531,
title = {Theoretical investigation on monomer and solvent selection for molecular imprinting of nitrocompounds},
author = { J.a b Saloni and K.b Walker and G.b Hill Jr.},
url = {http://www.scopus.com/inward/record.url?eid=2-s2.0-84874121255&partnerID=40&md5=4b2cf9530d2cb513442008933a3be3cd},
doi = {10.1021/jp2124839},
issn = {10895639},
year = {2013},
date = {2013-01-01},
journal = {Journal of Physical Chemistry A},
volume = {117},
number = {7},
pages = {1531-1534},
abstract = {The aim of this work is to serve as a guideline for the initial selection of monomer and solvent for the synthesis of the nitrocompound-based molecularly imprinted polymers, MIPs. Reported data include evaluation of six systems with the ability to form noncovalently bonded monomer-template complexes. These systems are represented by the following aliphatic and aromatic molecules: acrolein, acrylonitrile, 2,6-bisacrylamide, 4-ethylenebenzoic acid, methyl methacrylate, and 2-vinylpyridine. Cave models for selected monomers are also presented and supported by binding energy analysis under various conditions. Solvent effects on monomer-template binding energy have been studied for four solvents: acetone, acetonitrile, chloroform, and methanol. Additionally, systems such as 2,4-dinitrotoluene (2,4-DNT), 2,6-dinitrotoluene (2,6-DNT), pentachlorophenol (PCP), and 3,6-dichloro-2-methoxybenzoic acid (Dicamba) have been used to study selectivity of acrolein-based MIP toward TNT detection. The density functional theory, DFT, method has been used for all structural, vibrational frequency, and solvent calculations. © 2013 American Chemical Society.},
note = {cited By 1},
keywords = {2, 4-dinitrotoluene; 2, 4-DNT; 2, 6 dinitrotoluene (2, 6 dnt); 2-vinylpyridine; Aromatic molecules; Binding energy analysis; Dicamba; Methyl methacrylates; Molecular imprinting; Molecularly Imprinted Polymer; Nitro-compounds; Solvent effects; Solvent selection; Theoretical investigations, Acetone; Acetonitrile; Aldehydes; Binding energy; Density functional theory; Esters; Explosives detection; Herbicides; Methanol; Monomers; Phenols; Solvents, Organic solvents},
pubstate = {published},
tppubtype = {article}
}

@article{Liao2013,
title = {Factors that distort the heme structure in Heme-Nitric Oxide/OXygen-Binding (H-NOX) protein domains. A theoretical study},
author = { Meng-Sheng Liao and Ming-Ju Huang and John D. Watts},
url = {http://linkinghub.elsevier.com/retrieve/pii/S0162013412002978},
doi = {10.1016/j.jinorgbio.2012.09.011},
issn = {01620134},
year = {2013},
date = {2013-01-01},
journal = {Journal of Inorganic Biochemistry},
volume = {118},
pages = {28--38},
abstract = {Enthalpies of formation (View the MathML source) of syn-syn (C2v), anti-syn (Cs), and the newly proposed C2 isomer of carbonyl diazide, OC(N3)2, at 298 K have been predicted using CCSD(T) theory in conjunction with a systematic basis set expansion that has been extrapolated to the complete basis set (CBS) limit. The View the MathML source has been calculated via three independent pathways and ‘chemical accuracy' has been obtained. The predicted CCSD(T)/CBS values are (kJ mol−1): syn-syn (C2v), 471.5; anti-syn (Cs), 479.5; C2, 517.4. These values deviate by 14.5 kJ mol−1 compared to prior G4 approximations. CCSD(T) torsional potential energy scan reveals a previously undiscovered conformer of OC(N3)2 possessing C2 symmetry.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}

@article{Mirchi2007,
title = {Study of Nickel concentration in tri-cation Zinc Phosphate Process on automotive bodies},
author = { Ali Mirchi and A. Badiei and Y. Khanyani},
year = {2007},
date = {2007-01-01},
journal = {Electroplating Industry Magazine},
volume = {44},
number = {2},
keywords = {},
pubstate = {published},
tppubtype = {article}
}

@inbook{Roy2021b,
title = {Chapter: Computational screening of organic dye-sensitizers for dye-sensitized solar cells: DFT/TDDFT approach},
author = {J. Roy, S. Kar, J. Leszczynski},
editor = {J. Roy, S. Kar, J. Leszczynski (eds.)},
doi = {https://doi.org/10.1007/978-3-030-69445-6_8},
isbn = {978-3-030-69445-6},
volume = {32},
pages = {187-206},
publisher = {Springer, Cham},
series = {Development of Solar Cells. Challenges and Advances in Computational Chemistry and Physics},
abstract = {Dye-sensitized solar cells (DSSCs) represent a promising third-generation photovoltaic technology due to their ease in fabrication, low cost, ability to operate in diffused light, flexibility, and being lightweight. Organic dye-sensitizers are vital components of the DSSCs. Comprehensive theoretical study of the dye’s spectroscopic properties, including excitation energies ground- and excited-state oxidation potential, allows to design and screen organic dye-sensitizers for an efficient DSSC. Density functional theory (DFT) and time-dependent DFT (TDDFT) approaches have been efficiently used to estimate different optoelectronic properties of sensitizers. This chapter outlined the use of the DFT and TDDFT framework to design organic dye-sensitizers for DSSCs to predict different photophysical properties. Prediction of essential factors such as short-circuit current density (JSC), open-circuit voltage (VOC), along with charge transfer phenomena, will help experimental groups to fabricate DSSCs with higher photoconversion efficiency (PCE). Besides, this chapter includes a basic understanding of the mechanism of DSSCs, based on the energetics of the various constituents of the heterogeneous device.},
keywords = {DFT, DSSC, Organic Sensitizer, TD-DFT},
pubstate = {published},
tppubtype = {inbook}
}

@article{Roy2022,
title = {Photophysical Properties of Donor-Acceptor-π Bridge-Acceptor Sensitizers with a Naphthobisthiadiazole Auxiliary Acceptor: Toward Longer-Wavelength Access in Dye-Sensitized Solar Cells.},
author = {Juganta K. Roy, Ravinder Kaur, Andrew Daniel, Alexandra Baumann, Qing Li, Jared H. Delcamp, and Jerzy Leszczynski},
doi = {10.1021/acs.jpcc.2c02117},
journal = {J. Phys. Chem. C },
volume = {126},
number = {29},
pages = {11875\textendash11888},
abstract = {Accessing longer-wavelength photons is a critical research direction in dye-sensitized solar cells (DSSCs). Currently, dye-sensitized solar cells are exceptional at generating high photovoltages with shorter wavelength photons, but few examples exist of DSSCs using photons in the shortwave infrared region (>1000 nm). New dye building blocks are critical toward accessing these longer-wavelength photons. With this in mind, five new triphenylamine-based metal-free dyes derived from a donor\textendashauxiliary acceptor−π bridge\textendashacceptor (D\textendashA′−π\textendashA) structure are characterized theoretically for application in dye-sensitized solar cells (DSSCs). The driving force of electron injection, the spontaneity of dye regeneration, charge-transfer length, and partial density of states of the isolated and TiO2-bound dyes, which are all critical to DSSC performance, are systematically investigated via first-principles calculations. We find that replacing the high-performing benzothiadiazole (BTD) auxiliary acceptor building block with a longer conjugation length and stronger electron-withdrawing building block, naphtho[1,2-c:5,6-c′]bis([1,2,5]thiadiazole) (NTz), is beneficial toward the kinetics of charge injection along with reducing the optical energy gap of the designed dyes. The obtained results imply that using the NTz unit extends the absorption spectrum toward longer wavelengths and improves charge separation due to the planarity and conjugation length extension that arises from the NTz fragment. The shift of the conduction band of TiO2 (ΔECB value) is higher for the designed NTz-based dyes than for the BTD-based dye on TiO2, suggesting that the open-circuit voltage (VOC) of a dye-sensitized solar cell device will also be higher. Concerning the photophysical properties of the dyes, the NTz-based dyes are promising as they possess a longer excited state and longer radiative lifetime than a BTD-based dye. We synthesize a model NTz-based dye and a BTD analogue for comparison with computational results. The optical properties of the NTz-based dye are computed to validate our computational approach, which agrees with the experimental observations. Our combined computational and experimental approach sheds light on the physical principle of molecular photogenerated charge transfer and provides valuable guidance for the further molecular synthesis of long-wavelength absorbing materials.},
note = {NSF EPSCoR CEMOs OIA-1757220
Mississippi Center for Supercomputing Research
},
keywords = {Dye-Sensitized Solar Cells},
pubstate = {published},
tppubtype = {article}
}