Article
Chemistry, Multidisciplinary
Jian Yu, Chao Chen, Qinghua Zhang, Jie Lin, Xiuyi Yang, Lin Gu, Hui Zhang, Zhi Liu, Yu Wang, Shuo Zhang, Xiaotian Wang, Lin Guo
Summary: This study discovered a single-atom enhanced Raman scattering (SAERS) effect based on noble metal single atoms anchored on amorphous C3N4 nanosheets. The SAERS effect exhibited excellent spectral stability and reproducibility, making it promising for applications in the field of enhanced Raman spectroscopy.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Review
Chemistry, Physical
Neepa T. Maitra
Summary: Time-dependent density functional theory is a preferred method for calculating spectra and response properties in physics, chemistry, and biology. Its ability to scale to larger systems has made computations possible that were not previously achievable. While simple functional approximations have been successful in handling increasingly complex and interesting systems, there is a growing awareness that these approximations may fail for certain classes of problems. This review discusses the challenges and progress in describing double excitations and charge-transfer excitations, two common obstacles to the theory's application.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY
(2022)
Article
Chemistry, Analytical
Bauyrzhan Myrzakhmetov, Jonathan Honorien, Philippe Arnoux, Rene Fournet, Irina Tsoy, Celine Frochot
Summary: Photodynamic therapy (PDT) is an effective method for treating cancer and precancerous diseases, and the efficacy depends on parameters such as light dosimetry, oxygen availability, and the properties of the photosensitizer. Drug delivery and the lipophilicity of the photosensitizer are important factors for determining its effectiveness.
Article
Chemistry, Multidisciplinary
Nemanja Cvjetan, Lukas D. Schuler, Takashi Ishikawa, Peter Walde
Summary: Iron porphyrins, such as hemin, play important roles in biological systems and may have existed in early life forms. Hemin acts as a prosthetic group in heme peroxidases and catalyzes the oxidation of reducing substrates. The active site of heme peroxidases consists of a hydrophobic pocket in which hemin is embedded noncovalently. Experiments showed that certain additives can enhance the catalytic activity of hemin.
Article
Chemistry, Inorganic & Nuclear
Mengxin Chen, Chuqiao Song, Ce Liang, Bin Zhang, Yanchun Sun, Siwei Li, Lili Lin, Ping Xu
Summary: In this study, we demonstrate the crystalline phase induced Raman enhancement on molybdenum carbide materials (beta-Mo2C and alpha-MoC), with the Raman enhancement on beta-Mo2C being 2-4 times higher than that on alpha-MoC. Spectroscopic and theoretical calculations reveal that beta-Mo2C has a lower electron work function and a higher density of states near the Fermi level than alpha-MoC, promoting charge transfer and photo induced charge transfer processes between probe molecules and the substrate.
INORGANIC CHEMISTRY FRONTIERS
(2022)
Article
Spectroscopy
Suyang Li, Pei Liang, Qiang Chen, Biao Sun, Ziyang Shang, Jie Huang, Mingqiang Zou, Xiaohua Qi, Jiechen Wu
Summary: A new Mo1-xWxS2 two-dimensional nanosheets were successfully prepared by the one-pot method, and showed good crystallinity and enhanced Raman intensity. Mo1-xWxS2 nanosheets with abundant edge active sites facilitated charge transfer and improved the surface-enhanced Raman scattering (SERS) signals of target detection molecules.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Nanoscience & Nanotechnology
Shuang Guo, Sila Jin, Eungyeong Park, Lei Chen, Zhu Mao, Young Mee Jung
Summary: Understanding and controlling the disorder in materials, especially caused by structural composition and doping effects, is crucial to studying the optical characteristics. In this study, a SiO2 -Ag-rGO composite structure was prepared, where the introduction of Si atoms controlled the plasmon effect of Ag nanoparticles and the defect concentration of rGO. This control facilitated charge separation and transfer, and adjustments in defect concentration impacted the energy band position of rGO for charge transfer resonance coupling.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Nanoscience & Nanotechnology
Raul D. Rodriguez, Carlos J. Villagomez, Amirhassan Khodadadi, Stephan Kupfer, Andrey Averkiev, Lina Dedelaite, Feng Tang, Mohammad Y. Khaywah, Vladimir Kolchuzhin, Arunas Ramanavicius, Pierre-Michel Adam, Stefanie Graefe, Evgeniya Sheremet
Summary: The interaction of light with metal nanostructures results in strong amplification and localization of electromagnetic fields. In SERS, signal amplification is mainly attributed to electromagnetic enhancement, while the role of chemical enhancement is still debated. Changes in spectral features can be due to different mechanisms, such as molecular orientation and electric field gradient, in addition to chemical enhancement.
Article
Chemistry, Physical
Ali Abou Taka, Shao-Yu Lu, Duncan Gowland, Tim J. Zuehlsdorff, Hector H. Corzo, Aurora Pribram-Jones, Liang Shi, Hrant P. Hratchian, Christine M. Isborn
Summary: The simulation of optical spectra is essential but traditional methods may lead to state mixings and inaccurate description. In this study, an alternative method using self-consistent field and maximum overlap model is proposed, which produces spectra more aligned with vertical gradient and molecular dynamics. The study warns against using excited-state adiabatic Hessian in simulation and showcases three alternatives.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Biochemistry & Molecular Biology
Aljawhara H. Almuqrin, Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Renjith Thomas
Summary: This manuscript examines the structure, properties, and self-assembly with graphene of letrozole and metronidazole, as well as their biological activities.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2021)
Article
Chemistry, Physical
Kishan Kumar Dakua, Karunamoy Rajak, Sabyashachi Mishra
Summary: The presence of excited electronic states near the optically bright state allows for various photo-relaxation channels. In transition-metal complexes, heavy atoms contribute to stronger spin-orbit coupling, enabling spin-forbidden processes to compete with spin-allowed processes. The distribution of these states is determined by the degree of vibronic coupling.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Analytical
Huan Cheng, Xiaojun Wen, Kuang Luo, Lijun You, Jumei Li
Summary: This study successfully synthesized Cu2O/Ag nanocomposites with photocatalytic and SERS properties, which showed high sensitivity and reusability in detecting colorant additives in fruit juice. The nanocomposites exhibited exceptional detection limits and strong linear relationships between SERS intensities and concentrations. Moreover, the Cu2O/Ag nanocomposites demonstrated practical recyclability and efficient dye degradation under UV light irradiation.
MICROCHEMICAL JOURNAL
(2023)
Article
Chemistry, Physical
T. Pooventhiran, Nabil Al-Zaqri, Ali Alsalme, Utsab Bhattacharyya, Renjith Thomas
Summary: Artesunate and its derivatives are highly effective against Malaria, neurodegenerative diseases, and cancer. The compound forms a metabolite dihydroartemisinine, which leads to oxidative stress, protein synthesis inhibition, and reduced growth of parasites. Studies show that the compound forms stable self-assemblies with graphene quantum dots, enhancing Raman activity and serving as an analytical tool for detection.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Daniel K. Dinga, Michael Bredol, Ulrich Kynast
Summary: This paper investigates the fluorescence-based organic 1O2 monitor luminophores equipped with rare-earth complexes and suggests the use of time-dependent density functional theory (TDDFT) calculations to support experimental work. Novel Eu3+, Tb3+, and Gd3+ complexes were synthesized and analyzed, and their electronic characteristics were compared to known related complexes. The luminescence switch-on mechanism of the Gd complex in the presence of 1O2 was successfully described.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Sophie L. Pain, Edris Khorani, Tim Niewelt, Ailish Wratten, Marc Walker, Nicholas E. Grant, John D. Murphy
Summary: Incorporation of carrier-selective passivating contacts is crucial for achieving the theoretical power conversion efficiency limit in silicon solar cells. Using plasma-enhanced atomic layer deposition (ALD), we created ultra-thin films that can be chemically enhanced for high-performance contacts. 1 nm thick HfO2 films with negative charge show promising passivation properties, surpassing SiO2 and Al2O3 at equivalent thicknesses. Additional passivation is achieved by applying an Al2O3 capping layer, resulting in a surface recombination velocity (SRV) of 3.5 cm s(-1). Immersion in hydrofluoric acid further improves passivation quality, with stable SRVs < 2 cm s(-1) over 50 days. Chemical enhancement occurs at the dielectric surface and fluorination of the Al2O3 and underlying HfO2 films is observed after just 5 s of HF immersion. The Al2O3 top layer can be thinned down by etching, providing a new route for fabricating highly passivating HfO2-containing nanoscale thin films.
Article
Chemistry, Physical
James McNeely, Andrey Yu. Rogachev
THEORETICAL CHEMISTRY ACCOUNTS
(2020)
Article
Chemistry, Physical
James McNeely, Nicholas Miller, Xiaoyun Pan, Brent Lawson, Maria Kamenetska
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Chemistry, Physical
J. McNeely, A. Yu. Rogachev
THEORETICAL CHEMISTRY ACCOUNTS
(2020)
Article
Chemistry, Inorganic & Nuclear
Christopher M. Kotyk, Jeremy E. Weber, Ariel S. Hyre, James McNeely, Jorge H. S. K. Monteiro, Marek Domin, Gary J. Balaich, Arnold L. Rheingold, Ana de Bettencourt-Dias, Linda H. Doerrer
INORGANIC CHEMISTRY
(2020)
Article
Spectroscopy
Harrison M. Ingraham, W. Ranjith Premasiri, Lawrence D. Ziegler
Summary: SERS spectra of hemoglobin, myoglobin, heme B proteins, and cytochrome c solubilized in various solvent systems and placed on Au and Ag substrates were studied. The findings suggest that in addition to a low pH denaturing environment, a hydrophobic solvent component is required for intense SERS spectra of heme B proteins. Further development of the acetic acid protocol may lead to improved SERS sensitivity for heme protein detection.
JOURNAL OF RAMAN SPECTROSCOPY
(2021)
Article
Chemistry, Physical
Aritra Mandal, L. D. Ziegler
Summary: The density matrix treatment explores the theoretical framework of plasmon-enhanced stimulated Raman spectroscopies, specifically focusing on the time dependence and dispersive vibrational line shapes. Differences in signal detection mechanisms explain the lack of dispersive line shapes in PE spontaneous Raman spectroscopy.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Matthew C. C. Rotondaro, Arkash Jain, Shyamsunder Erramilli, Lawrence D. D. Ziegler
Summary: The density dependence of rotational and vibrational energy relaxation of N2O nu(3) asymmetric stretch was measured in dense gas and supercritical Xe and SF6 solutions. The results show that N2O relaxation is more efficient in SF6 compared to Xe due to additional relaxation pathways and electronic factor differences. Near the critical density, N2O relaxation exhibits a critical slowing effect in SF6 but not in Xe due to the coupling of critical density fluctuations to the local N2O environment.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Biochemical Research Methods
Andrew E. Paulson, W. Ranjith Premasiri, Lawrence D. Ziegler, Young Jin Lee
Summary: Spectroscopy and mass spectrometry techniques are combined in a workflow using metal nanoparticle doped sol-gel substrates, initially developed for surface enhanced Raman scattering (SERS) analysis, as surface-assisted laser desorption/ionization-mass spectrometry (SALDI-MS) substrates. This combined technique allows for the observation of heme-related spectral features and blood triacylglycerols, demonstrating the dual functionality of the techniques. The gold NP sol-gel substrate for SALDI-MS shows lower background compared to the silver substrate.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2023)
Article
Chemistry, Physical
Kai Topfer, Debasish Koner, Shyamsunder Erramilli, Lawrence D. Ziegler, Markus Meuwly
Summary: This study demonstrates that classical molecular dynamics simulations combined with accurate interaction potentials can (semi-)quantitatively describe the transition in rotational vibrational infrared spectra of N2O from P-/R-branch line shape to Q-branch-like line shapes as the solvent density increases. The results suggest that classical MD simulations provide a powerful approach to characterize and interpret the ultrafast motion of solutes in low to high density solvents at a molecular level.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Analytical
M. L. Shaine, W. R. Premasiri, H. M. Ingraham, R. Andino, P. Lemler, A. N. Brodeur, L. D. Ziegler