Article
Chemistry, Physical
Rifat Jawaria, Muhammad Khalid, Jallat Khan, Muhammad Usman Khan, Ataualpa Albert Carmo Braga, Sidra Zahoor, Mohammed Mujahid Alam, Muhammad Imran
Summary: A facile condensation reaction between thiosemicarbazide and furfural successfully synthesized thiosemicarbazone derivatives with good yields, which were further characterized and analyzed using spectroscopic techniques and density functional theory. The prominent hyper-conjugative interactions between structures were found to be the main reason for stability, while the descending order of energy gaps determined the electron transfer properties.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Polymer Science
Charles Ng Wai Chun, Husnul Azan Tajarudin, Norli Ismail, Baharin Azahari, Muaz Mohd Zaini Makhtar
Summary: The study found that films reinforced with Bacillus subtilis significantly improved various properties, with the 0.5g microbial composite films exhibiting the highest tensile strength, breaking strain, toughness, conductivity, and water absorption ability. Additionally, the microbial composite films had higher melting and decomposition temperatures, and the potential to be used in electronic applications due to increased conductivity with higher Bacillus subtilis cell mass.
Article
Chemistry, Physical
Elizabeth Mathew, I. Hubert Joe
Summary: This article investigates the nonlinear optical characteristics of a novel push-pull chalcone derivative, BZDP, for the first time. Both experimental and theoretical simulations were conducted to analyze the properties of BZDP. The results indicate that BZDP exhibits excellent linear and nonlinear optical capabilities, making it a potential organic NLO material with optical limiting ability.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
G. Arguello-Sarmiento, M. Ortiz-Gutierrez, M. Trejo-Duran, J. A. Andrade-Lucio, J. E. Castellanos-Aguila, E. Alvarado-Mendez
Summary: The nonlinear optical properties of fish gelatin, potassium dichromate, and a mix of both are investigated by z-scan experimental technique. The mixture shows improved nonlinear optical properties due to better thermal conductivity and stability, indicating potential applications in nonlinear gratings and holography. The electrostatic interaction between potassium dichromate and fish collagen is studied theoretically using Density Functional Theory.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Venkatramana Losetty, M. Raveendra, C. Hazarathaiah Yadav, U. Chalapathi, Si-Hyun Park
Summary: This study experimentally measured the density and speed of sound of binary mixtures of benzylalcohol with methyl acetoacetate, ethyl acetoacetate, and allyl acetoacetate. The data was used to calculate various properties such as excess molar volume, isentropic compressibility, and excess speed of sound. The results indicate the presence of hydrogen bonds and their influence on the properties of the mixtures.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Nicolas F. Martins, Jose A. S. Laranjeira, Sergio A. Azevedo, Guilherme S. L. Fabris, Julio R. Sambrano
Summary: In this study, a new 2D inorganic material called inorganic graphenylene-like germanium carbide (IGP-GeC) is proposed via density functional theory (DFT) simulations. It exhibits remarkable structural, electronic, and mechanical properties, making it a promising candidate for nanoelectronics applications.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Chemistry, Physical
M. Vennila, R. Rathikha, S. Muthu, A. Jeelani, R. Niranjana Devi, Ahmad Irfan
Summary: This study probes various parameters and properties of the moroxydine molecule using computational methods, including geometrical properties, spectroscopy, energy gaps, molecular interactions, and drug likeness. Furthermore, molecular docking study is conducted to explore its antiviral activity.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Weiliang Ma, Jing Tian, Pascal Boulet, Marie-Christine Record
Summary: This paper presents first-principles calculations on PbBi2Te2S2, PbBi2Te2Se2, and PbBi2Te4 monolayers, studying the effects of strain on their electronic and thermoelectric properties. The results show that under certain tensile strains, their power factors are significantly improved.
Article
Chemistry, Multidisciplinary
P. Panigrahi, Y. Pal, D. Raval, S. K. Gupta, P. N. Gajjar, H. Bae, H. Lee, S. Mark, R. Ahuja, R. Pandey, T. Hussain
Summary: This study investigates the effects of selected transition metal dichalcogenide monolayers on toxic sulfur-containing gases H2S and SO2 and enhances their adsorption capability by doping specific elements. The findings demonstrate that doped MoX2 has an efficient sensing mechanism and can be used to synthesize highly sensitive and selective nanosensors for H2S/SO2.
MATERIALS TODAY CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Haidi Wang, Tao Li, Xiaofeng Liu, Weiduo Zhu, Zhao Chen, Zhongjun Li, Jinlong Yang
Summary: This work presents the mech2d package, a highly automated toolkit for calculating and analyzing the mechanical properties of 2D materials by considering their symmetry. It can fit the second-order elastic constants (SOECs) using both strain-energy and stress-strain approaches. The mech2d package can automatically submit and collect tasks from local or remote machines, making it suitable for high-throughput calculation.
Article
Chemistry, Physical
Marta E. Alberto, Bruna C. De Simone, Tiziana Marino, Nino Russo, Marirosa Toscano
Summary: The working mechanism of a series of multi-responsive molecular switches was examined using DFT and TDDFT, showing that the base-assisted keto-enol tautomerization is feasible with low activation energy, but the electrically induced mechanism is thermodynamically unfavorable. A concerted proton coupled electron transfer process (PCET) was proposed as a more exergonic and better fitting mechanism combining theoretical and experimental evidence.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Engineering, Electrical & Electronic
Santosh Kumar Gupta, Kathi Sudarshan, Ruma Gupta, Brindaban Modak, Amit Kumar, Pampa Modak
Summary: This study investigates the symmetrical changes in perovskite structures and their effects on the photoluminescence of Eu3+. The results show that the Ruddlesden-Popper perovskite structure is more distorted compared to the conventional perovskite structure, resulting in different emission spectra of Eu3+. Moreover, the Ruddlesden-Popper perovskite structure has higher defect and oxygen vacancy concentrations, leading to better charge transfer and capacitance performance.
ACS APPLIED ELECTRONIC MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Merlys Borges-Martinez, Mario Saavedra-Torres, Eduardo Schott, Ximena Zarate
Summary: In this work, the stability and performance of perovskites (PKs) in PK solar cells were investigated. New PKs of the type (FAPbI3)1-x-y(MAPbBr3)y(CsPbBr3)x were designed as sensitizers and photocurrent generators, showing excellent absorption spectra and photocurrent properties. Compounds (FAPbI3)0.83(CsPbBr3)0.17 and (FAPbI3)0.64(MAPbBr3)0.17(CsPbBr3)0.17 were found to have panchromatic absorption spectrum nature and high current density, making them suitable for photovoltaic devices.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
G. Jeyanthi, C. Gnana Sambandam
Summary: The optimized geometry and vibrational wave numbers of Benzoguanamine (BG) normal modes were investigated using Gaussian'09 at B1B95/6-31 G (d) level. The study elucidated the structural and spectral analysis of the compound, as well as molecular docking with target proteins to confirm biological activity and drug likeness influences.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Engineering, Electrical & Electronic
S. Boukachabia, F. Z. Bentayeb, J. N. Goncalves
Summary: This study investigates the substitution of Pb by Sn or Ge in the lead halide perovskite CsPbX3 and analyzes the structural, optical, and electronic properties of CsBX3 (B = Pb, Sn, Ge; X = Cl, Br, I) using density functional theory. The results show that the electronic band gap of these alloys is dependent on the nature of the cation B and the halogen X, making it easily adjustable. Ge halides exhibit the highest values of dielectric constant, refractive index, and photoconductivity, while Pb halides have the lowest reflection and extinction coefficients.
JOURNAL OF ELECTRONIC MATERIALS
(2023)
