Article
Chemistry, Physical
Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray
Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.
CHEMICAL PHYSICS LETTERS
(2024)
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao
Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu
Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Jameel Ahmed Bhutto, Zhonglin He, Jawayria Najeeb, Sumaira Naeem, Eman A. Mahmoud, Hosam O. Elansary
Summary: Designing novel drugs using data-driven and virtual screening approaches, such as machine learning and data mining, is a popular research topic in the pharmaceutical industry. In this study, ML models were trained using data collected from academic research articles, and molecular descriptors were utilized. The best ML models were selected and optimized to identify potential compounds for aromatase inhibitors. These models accurately predicted the inhibition values of compounds in a database, and new compounds were designed based on the predictions. Overall, this study demonstrates the potential significance of data-driven and virtual screening approaches in pharmaceutical research.
Article
Chemistry, Physical
Zhengwei Yan, Tianchu Zhao, Qinghua Ren
Summary: In this study, the chemically accurate hybrid MP2:(PBE + D2) + Delta CCSD(T) method was used to investigate the transition states of alkenes reacting with the Al(2)O(7) Bronsted acid site in H-ferrierite (H-FER). The results showed that the MP2 + Delta CC intrinsic energy barriers were higher than the corresponding PBE + D2 intrinsic energy barriers, and the relative energies of the transition states decreased with the increase of the carbon number. For the reactant of propene, the conversion into 2-propoxide had a lower energy barrier compared to the conversion into 1-propoxide.
Article
Chemistry, Physical
Raphael M. Tromer, Isaac M. Felix, Levi C. Felix, Leonardo D. Machado, Cristiano F. Woellner, Douglas S. Galvao
Summary: This study investigates the adsorption mechanisms of hydrogen atoms and molecules on 2D metallic porphyrins using DFT simulations. The results show that hydrogen atoms are chemisorbed while hydrogen molecules are physisorbed. Vanadium and chromium embedded porphyrins exhibit the highest maximum adsorption energies for hydrogen atoms, while scandium embedded porphyrins exhibit the highest maximum adsorption energy for hydrogen molecules. Furthermore, charge transfer is minimal for physisorption and significant for chemisorption. Uniaxial strain has minimal effects on the adsorption properties of 2D metallic porphyrins.
Article
Chemistry, Physical
Ankur Kanti Guha
Summary: This study examines the genuineness of a proposed quadruple bond in AeF(-) (Ae = Be-Ba) using electron localization function (ELF). The ELF analysis reveals the presence of a disynaptic Ae-F basin with electron integration much lower than expected for a quadruple bond. These bonds are classified as Charge-Shift bonds due to the excess kinetic energy in the bonding basins.
Article
Chemistry, Physical
X. F. Yang, Y. J. Dong, H. L. Yu, X. X. Tao, Y. S. Liu
Summary: This study investigates the spin-polarized transport properties of an iron-complex molecule sandwiched between two ferromagnetic zigzag-edged graphene nanoribbon electrodes. The results show the presence of single-spin switching effect, perfect spin filtering effect, and negative differential electrical and thermoelectric resistance in the molecular device. These findings suggest the potential applications of iron-complex molecular devices in the next-generation spin electric and thermoelectric devices.
Article
Chemistry, Physical
Yi-Rong Liu, Yan Jiang
Summary: This article introduces a new method called the principle of minimization of structure matching polymerization (SMP) for exploring structural and component evolution in nanoscience. The SMP approach allows for rapid exploration of global minimum structures and has important implications for studying the growth mechanisms of nanoparticles. The research also discovered new lowest-energy structures for sulfuric acid-dimethylamine systems, as well as the growth process of boron clusters. The SMP method has significantly improved search efficiency compared to traditional optimization algorithms and can be applied to various problems in material structure design, crystal structure prediction, and drug generation.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Ruofei Zheng, Meixin Cheng, Ruishu Ma, Derek Schipper, Kostyantyn Pichugin, German Sciaini
Summary: In this study, femtosecond broadband transient absorption spectroscopy was used to investigate the spectroscopic behavior of the ICT excited state of 3CzClIPN in both aromatic and non-aromatic solvents. The results showed that the absorption spectra of 3CzClIPN in aromatic solvents exhibited enhanced spectral broadening, which strongly correlated with the polarity of the solvent. This broadening is hypothesized to be caused by a wider configurational energy landscape experienced by the positively charged carbazole group in aromatic solvents.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenco, Venkataraman Thangadurai, D. R. Salahub
Summary: Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3, this study assessed the structural stability and investigated the electronic, optical, and thermoelectric properties of a group of two-dimensional perovskite-type materials called perovskenes. The findings revealed that these materials are wide bandgap semiconductors with potential application in UV shielding. Moreover, they exhibit better electrical and thermal conductivity at high temperatures, enabling efficient power generation in thermoelectric devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Sitong Liu, Bo Liu, Meidong Yu, Hanyu Gao, Haipeng Guo, Daguo Jiang, Shenbo Yang, Yufeng Wen, Yabei Wu
Summary: In this study, the possibility of a bilayer triazine-based covalent organic framework (bilayer TCOF) as an anode for rechargeable Na-ion batteries (NIBs) and K-ion batteries (KIBs) was systematically investigated. The bilayer TCOF exhibited good electronic conductivity, fast diffusion rate, and high theoretical storage capacity, making it a potential anode material for NIBs and KIBs.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Xiao-Juan Wang, Yan Long, Chuan-Wan Wei, Shu-Qin Gao, Ying-Wu Lin
Summary: A Cu-Fe bimetallic hydrogel with excellent catalytic activity was successfully constructed and can be used for detecting ascorbic acid.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Xindai Li, Kexin Shao, Guangming Xu, Meng Xia, Xinyao Liu, Zhaorong Shang, Fuqiang Fan, Junfeng Dou
Summary: A new type of adsorbent, PBA@CuAl-LDH, was successfully synthesized for the removal of radioactive Cs+ from wastewater. The adsorbent exhibited excellent adsorption performance, high maximum adsorption capacity, and recyclability. The adsorption mechanism of PBA@CuAl-LDH was revealed.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Wakana Sakai, Lori Gonnet, Naoki Haruta, Tohru Sato, Michel Baron
Summary: This study theoretically explains the factors that control the mechanochemical reactivities using Diels-Alder reactions as an example. The introduction of dimensionless mechanochemical reaction constants allows for the comparison of different reactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Nicolas Velasquez, Fernanda B. Nunes, Oksana Travnikova, Iyas Ismail, Renaud Guillemin, Jessica B. Martins, Denis Ceolin, Loic Journel, Laure Fillaud, Dimitris Koulentianos, Chinnathambi Kamal, Ralph Puettner, Maria Novella Piancastelli, Marc Simon, Michael Odelius, Marcella Iannuzzi, Tatiana Marchenko
Summary: This article investigates ultrafast charge transfer induced by hard X-ray radiation in organic thiophene-based polymers. By combining experimental and theoretical methods, it is found that electron resonance along the polymer chains is the dominant mechanism of charge transfer. The study provides a new perspective for studying intra-molecular conductivity in organic molecules.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Vikki Anand Varma, Simmie Jaglan, Mohd Yasir Khan, Sujin B. Babu
Summary: Designing engineering structures like nanocages, shells, and containers through self-assembly of colloids is a challenging problem. This work proposes a simple model for the subunit, which leads to the formation of monodispersed spherical cages or containers. The model with only one control parameter can be used to design cages with the desired radius.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
Article
Chemistry, Physical
Zhiye Wang, Yunchuan Li, Mingjun Sun
Summary: This study investigates the influence of intramolecular pi-pi interactions on the electronic transport capabilities of molecules. By designing and analyzing three pi-conjugated molecules, the researchers observe that different pi-conjugated structures have varying effects on electron transport. The findings provide a theoretical foundation for designing single-molecule electronic devices with multiple electron channels based on intramolecular pi-pi interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2024)
