Article
Multidisciplinary Sciences
Yusuke Nakakuki, Takashi Hirose, Hikaru Sotome, Min Gao, Daiki Shimizu, Ruiji Li, Jun-Ya Hasegawa, Hiroshi Miyasaka, Kenji Matsuda
Summary: Helically twisted conductive nanocarbon materials are suitable for optoelectronic and electromagnetic molecular devices on the nanometer scale, showing a large effective conjugation length and ultrafast decay dynamics. The extended π-helicenes achieved a large effective conjugation length through helical fusion, leading to an absorption edge in the near-infrared region.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Xiushang Xu, Amy L. Vonder Haar, Rengo Yoshioka, Qizheng Zhang, Serhii Vasylevskyi, Andrew J. Musser, Akimitsu Narita
Summary: A benzo[rst]pentaphene derivative, BPP-MeOPA, was synthesized and characterized by NMR and single-crystal X-ray analysis. Investigation of its photophysical properties, including transient absorption spectroscopy, revealed improved absorption and emission features from an S-1 state with excitonic and charge-transfer character by introducing MeOPA groups.
CHEMICAL COMMUNICATIONS
(2023)
Review
Environmental Sciences
Meng Qiao, Weixiao Qi, Huijuan Liu, Jiuhui Qu
Summary: Oxygenated polycyclic aromatic hydrocarbons (OPAHs) have higher concentrations and toxicity in water environments, posing significant ecological risks to surface water ecosystems.
ENVIRONMENT INTERNATIONAL
(2022)
Article
Chemistry, Organic
Yushi Ohno, Shogo Ando, Daisuke Furusho, Ryoyu Hifumi, Yuuya Nagata, Ikuyoshi Tomita, Shinsuke Inagi
Summary: Here, a facile and selective synthesis of cationic azatriphenylene derivatives was achieved through electrochemical intramolecular cyclization, where the key step involves atom-economical C-H pyridination without a transition-metal catalyst or an oxidant. This proposed strategy provides a practical approach for introducing cationic nitrogen (N (+)) into pi-electron systems, thus expanding the molecular design of N (+)-doped polycyclic aromatic hydrocarbons.
Article
Chemistry, Inorganic & Nuclear
Huimin Zhong, Cong Jiang, Jiahui Zou, Guancheng Zhu, Yanyan Huang
Summary: In this study, CeO2-based porous carbonaceous frameworks (CeO2 PCFs) were used as antioxidant nanozymes to scavenge reactive oxygen species and absorb benzo[a]pyrene. CeO2 PCFs exhibited excellent superoxide dismutase-like and catalase-like activity, effectively eliminating superoxide radical, hydroxyl radical, and hydrogen peroxide. The 2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) free radical scavenging assay confirmed the free radical scavenging ability of CeO2 PCFs. Furthermore, CeO2 PCFs with large surface area and porous structure efficiently adsorbed benzo[a]pyrene. The designed CeO2 PCFs can serve as new antioxidant nanozymes for scavenging reactive oxygen species and adsorbing polycyclic aromatic hydrocarbons (PAHs).
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Thomas Liu, Baptiste Carles, Christine Elias, Claire Tonnele, Daniel Medina-Lopez, Akimitsu Narita, Yannick Chassagneux, Christophe Voisin, David Beljonne, Stephane Campidelli, Loic Rondin, Jean-Sebastien Lauret
Summary: In this study, we conducted single-molecule spectroscopy at cryogenic temperatures to investigate the optical properties of graphene quantum dots (GQDs). We found that temperature has an effect on the spectral characteristics of GQDs, and we used density functional theory calculations to explain these observations. Additionally, we discovered that the vibrational features can serve as a unique fingerprint for identifying GQDs.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Review
Environmental Sciences
Jamie M. Dearnley, Charles Killeen, Rebecca L. Davis, Vince P. Palace, Gregg T. Tomy
Summary: This article reviews the metabolism and toxicity of polycyclic aromatic compounds (PACs) in fish and presents various methods for analyzing metabolite-containing bile. Recent environmental monitoring studies demonstrate the utility of this technique in assessing oil spill pollution, establishing baseline exposure, and evaluating pollution in urban waterways.
CRITICAL REVIEWS IN ENVIRONMENTAL SCIENCE AND TECHNOLOGY
(2022)
Article
Environmental Sciences
Abigail Gaylord, Kurunthachalam Kannan, Mathusa Lakuleswaran, Hongkai Zhu, Akhgar Ghassabian, Melanie H. Jacobson, Sara Long, Hongxiu Liu, Yelena Afanasyeva, Linda G. Kahn, Bo Gu, Mengling Liu, Shilpi S. Mehta-Lee, Sara G. Brubaker, Leonardo Trasande
Summary: The study investigated the exposure of pregnant women in New York City to various chemicals, finding higher levels of certain organophosphate pesticides and other chemicals compared to other pregnancy cohorts. The concentrations and changes of chemical metabolites during pregnancy varied, indicating the need for further research.
ENVIRONMENTAL POLLUTION
(2022)
Article
Chemistry, Organic
Yinghua Li, Jiang Jin, Weibin Fan, Deguang Huang
Summary: A simple method for the synthesis of indolo-[3,2-a]-carbazole-6-carbaldehydes by the pi-extension of indoles with acrolein is reported. The scope and versatility of the method are demonstrated with 33 examples. The resulting products exhibit high activities in advanced synthesis and have proven to be capable of producing valuable natural products, dyes, and organic fluorescent materials. Additionally, the alkaloid racemosin B can be efficiently prepared using this method with a relatively high overall yield of approximately 50%.
Review
Environmental Sciences
Chao Chen, Zhan Zhang, Ping Xu, Haiyang Hu, Hongzhi Tang
Summary: Although many anaerobic microorganisms capable of degrading PAHs have been identified, there is still a significant gap between laboratory research and practical applications. This review discusses recent advancements in the biodegradation of PAHs under anaerobic conditions, focusing on the metabolic pathways and functional genes involved. The achievements and strategies for enhancing anaerobic PAHs bioremediation in soil are summarized. Future perspectives, including challenges such as time-consuming enrichment, unknown toxicity of byproducts, and activity inhibition at low temperatures, are proposed. Additionally, the use of meta-omics, synthetic biology, and engineering microbiome for developing microbial inoculum is discussed, highlighting the potential for further advancements in anaerobic bioremediation.
ENVIRONMENTAL RESEARCH
(2023)
Article
Engineering, Environmental
Jiaxing Lu, Jian Zhang, Huijun Xie, Yuming Jing, Mingde Ji, Zhen Hu
Summary: In this study, a novel wastewater treatment process combining sequencing batch reactor, constructed wetland and microalgal membrane photobioreactor (BCM process) was proposed. The process achieved satisfactory removal of polycyclic aromatic hydrocarbons (PAHs) and their substituted derivatives (SPAHs), and significantly reduced bacterial toxicity and genotoxicity. Microalgae played an important role in ensuring water security.
Article
Engineering, Environmental
Zhiyang Lu, Weijun Tian, Surong Zhang, Meile Chu, Jing Zhao, Bingkun Liu, Kun Yang, Huimin Cao, Zhuo Chen
Summary: This study investigated the spatiotemporal distribution, source, and ecological risk of PAHs and SPAHs in surface sediments in Laizhou Bay. The results showed seasonal differences in concentrations of PAHs and SPAHs and a spatial distribution trend of estuary > coast > offshore. Combustion sources, including petroleum, coal, and biomass, were identified as the main contributors to PAHs and SPAHs. The risk level of PAHs was low-to-moderate, while SPAHs posed a moderate-to-high ecological risk.
JOURNAL OF HAZARDOUS MATERIALS
(2023)
Article
Chemistry, Organic
Yan-Ying Wu, Yi-Lin Wu, Cheng-Lan Lin, Hung-Cheng Chen, Yao-Yuan Chuang, Chih-Hsien Chen, Chih-Ming Chou
Summary: A strategy for the synthesis of dibenz-[a,j]-anthracenes (DBAs) from cyclohexa-2,5-diene-1-carboxylic acids is presented. The method involves sequential C-H olefination, cycloaddition, and decarboxylative aromatization, leading to regioselective ring formation and functional group introduction.
Article
Chemistry, Organic
Tomer Weiss, Alexandra Wahab, Alex M. Bronstein, Renana Gershoni-Poranne
Summary: In this study, interpretable deep learning was used to identify the structure-property relationships of polybenzenoid hydrocarbons (PBHs) using a ring-based graph representation. The results showed agreement with conventional organic chemistry knowledge and electronic structure-based analyses, while also revealing new behaviors and influential structural motifs. The effects of linear, angular, and branching motifs on molecular properties were evaluated and compared, and the role of dispersion in mitigating torsional strain in nonplanar PBHs was explored. These findings contribute to a deeper understanding of PBH behavior and provide a foundation for designing new functional PBHs.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Organic
Komal Mittal, Ashley V. Pham, Amanda G. Davis, Abigail D. Richardson, Clement De Hoe, Ryan T. Dean, Vi Baird, Ashley Ringer McDonald, Derik K. Frantz
Summary: At elevated temperatures, a strained, cyclic meta-quaterphenylene acetylene undergoes an intramolecular cyclization reaction to form benz[e]indeno[1,2,3-hi]acephenanthrylene. This reaction represents a Diels-Alder reaction at the 2-, 1-, 1 '-, and 2 '-positions of a biphenyl derivative, similar to the bay regions of perylene and other periacenes. Kinetics studies reveal that the reaction has a similar energy barrier to a concerted [4 + 2]-cycloaddition.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Vikram Mahamiya, Alok Shukla, Brahmananda Chakraborty
Summary: By applying theoretical calculations and simulations, the ultrahigh hydrogen storage capacity of K and Ca decorated biphenylene sheet has been predicted, exceeding the requirements of the U.S. Department of Energy. Hydrogen molecules can attach to metal atoms through polarization and interactions, and they exhibit suitable adsorption energy for reversible hydrogen storage. The movement of Ca atoms has a significant energy barrier, preventing clustering issues. The stability of K and Ca decorated BPS structures was investigated using simulation methods.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Tushima Basak, Tista Basak, Alok Shukla
Summary: This work demonstrates the unique approach of introducing divacancy imperfections in topological Stone-Wales type defected graphene quantum dots for harvesting both singlet and triplet excitons, essential for fabricating fluorescent organic light-emitting diodes. The study reveals that structural relaxation establishes the high-spin triplet state as the stable ground state at room temperature, and the position of divacancy determines the tunability range of the emission wavelengths.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Nanoscience & Nanotechnology
Mukesh Singh, Alok Shukla, Brahmananda Chakraborty
Summary: This study explores the application of yttrium decorated ultra porous, two-dimensional holey-graphyne for hydrogen storage. The simulations show that the material can adsorb a high amount of hydrogen and has a high gravimetric hydrogen weight percentage, as well as suitable binding energy and desorption temperature. Therefore, yttrium doped holey graphyne is a promising material for fabricating high-capacity hydrogen storage devices.
Article
Physics, Applied
Vikram Mahamiya, Juhee Dewangan, Alok Shukla, Brahmananda Chakraborty
Summary: The sensing properties of biphenylene towards the catechol biomolecule were explored using first-principles density functional theory and molecular dynamics simulations. Decorating biphenylene with transition metals improved the adsorption energy of catechol, with Ti-decorated biphenylene exhibiting higher sensitivity and Pd-decorated biphenylene having a suitable recovery time.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Shashi Pandey, Alok Shukla, Anurag Tripathi
Summary: This study compares the electrical and optical properties of powder and pellet forms of 3d-doped TiO2. It is observed that both properties change significantly due to external pressure. The experimental band gap obtained from optical absorption spectroscopy is verified through rigorous theoretical calculations. Doping and pressure variation affect the band gap and electrical resistivity.
Article
Chemistry, Physical
Vikram Mahamiya, Alok Shukla, Brahmananda Chakraborty
Summary: Research shows that lithium decorated 2D carbon allotrope PAI-graphene exhibits ultrahigh reversible hydrogen uptake, exceeding the DOE demand. Lithium atoms interact with PAI-graphene by donating electrons and form stable adsorption states with hydrogen molecules.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Physics, Applied
Poonam Sharma, Alok Shukla, Brahmananda Chakraborty
Summary: By utilizing state-of-the-art density functional theory with various functionals, we have successfully achieved stable room temperature ferromagnetism in nonmagnetic LaH3 through C substitution. The induced magnetic moment is mainly contributed by the 2p orbital of the substituted C atom. The verification of the Stoner criterion further confirms the onset of ferromagnetism in the system, with a computed Curie temperature above room temperature. The reduced formation energy and lower impurity concentration ensure the practical feasibility of establishing room temperature ferromagnetism from the nonmagnetic host and dopant.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Kaia. R. R. Parenti, Rafi Chesler, Guiying He, Pritam Bhattacharyya, Beibei Xiao, Huaxi Huang, Daniel Malinowski, Jocelyn Zhang, Xiaodong Yin, Alok Shukla, Sumit Mazumdar, Matthew. Y. Y. Sfeir, Luis. M. M. Campos
Summary: Quantum interference is crucial in organic molecular electronics and can be predicted using graphical models. In this study, we investigated its application in intramolecular singlet-fission compounds and found that destructive interference leads to slower triplet pair formation.
Article
Physics, Condensed Matter
Payal Wadhwa, T. J. Dhilip Kumar, Alok Shukla, Rakesh Kumar
Summary: This study reports the first-principles investigation of non-trivial topological characteristics in Bi doped Lanthanum monopnictides, particularly LaAs and LaSb. The researchers found that the non-trivial topological characteristics start appearing when the concentration of Bi atoms reaches 50% in the given supercells of LaAs and LaSb. These findings provide promising candidates for non-trivial topological materials with potential applications in extremely large magnetoresistance and spintronics.
SOLID STATE COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Mukesh Singh, Alok Shukla, Brahmananda Chakraborty
Summary: The hydrogen-storage capability of Biphenylene (BPh) decorated with Sc was studied using DFT and AIMD techniques. It was found that a single Sc atom decorated on BPh can absorb up to five H-2 molecules, resulting in a high gravimetric weight percentage of 11.07. The high binding of Sc to BPh is attributed to charge donation from the 3d orbital of Sc to the 2p orbital of C, and the interactions between absorbed H-2 and BPh + Sc are due to charge transfer and backdonation known as the Kubas type interaction. The stability and absence of Sc-Sc clustering on BPh make BPh + Sc a potential candidate for solid-state hydrogen devices.
SUSTAINABLE ENERGY & FUELS
(2023)
Article
Chemistry, Multidisciplinary
Vikram Mahamiya, Pritam Bhattacharyya, Alok Shukla
Summary: This study investigates the impact of different basis functions on the calculation of linear optical absorption in clusters. The results show that it is crucial to use basis functions with augmented functions for excited-state calculations. The relatively smaller aug-cc-pVDZ basis sets can also be used for photoabsorption calculations with limited computational resources.
Article
Physics, Condensed Matter
Poonam Sharma, Vikash Mishra, Alok Shukla
Summary: Semiconducting oxides with native defects exhibit intriguing electronic, optical, and magnetic properties. Using first-principles calculations, this study investigates the influence of native defects on a-MoO3. The formation energy calculations reveal that Mo vacancies are difficult to form, while O and Mo-O co-vacancies are energetically favorable. The presence of vacancies leads to mid-gap states and significantly affects the magneto-optoelectronic properties, such as inducing half-metallic behavior and large magnetic moments.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Materials Science, Multidisciplinary
Shashi Pandey, Alok Shukla, Anurag Tripathi
Summary: Thin films of pure and self-deficient calcium titanites were deposited on ITO substrate using dip coating method. X-ray diffraction and SEM analysis confirmed the structure and morphology of the films. Photocurrent measurement showed that self-deficient CaTiO3 films exhibited a significant increase in photocurrent under UV light, while Ti and Ca deficient films had smaller values of photocurrents. Theoretical calculations and experimental measurements demonstrated the potential of self-deficient CaTiO3 thin films in enhancing the performance of perovskite-based solar devices.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Physics, Applied
Khushboo Dange, Rachana Yogi, Alok Shukla
Summary: In this study, we use computational methods based on density functional theory to investigate the structural stability, electronic, magnetic, and optical properties of pristine and doped gallium phosphide (GaP) monolayers. By doping, we observe a transition from an indirect to direct band gap and significant changes in the band gap for some cases. Our study also reveals the possibility of spin-dependent optical properties and the potential for engineering half metallicity by doping. Additionally, we find that the doped GaP monolayer has a wide range of potential applications in nanoelectronics, spintronics, optoelectronics, solar cells, etc.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2023)
Article
Chemistry, Physical
Vikram Mahamiya, Alok Shukla, Brahmananda Chakraborty
Summary: A stable porous boron nitride holey graphyne-like structure (BN-HGY) has been predicted, with controllable optoelectronic properties, making it a potential candidate for various applications.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
