Article
Chemistry, Physical
Miles Martinati, Wim Wenseleers, Lei Shi, Saied Md Pratik, Philip Rohringer, Weili Cui, Thomas Pichler, Veaceslav Coropceanu, Jean-Luc Bredas, Sofie Cambre
Summary: In this study, the excited states of ultralong carbon chains encapsulated inside double-walled carbon nanotubes were investigated using wavelength-dependent resonant Raman spectroscopy. The study identified vibronic series of two different electronic states.
Article
Physics, Condensed Matter
Carla Yelpo, Ricardo Faccio, Daniel Ariosa, Sofia Favre
Summary: In this work, ab initio calculations were used to study the vibrational spectra of the Bi2212 compound, with a structural modulation correction to generate a more accurate representation of the real unit cell. A complete vibrational assignment was performed, along with an analysis of the electronic density of states and band structure comparing the tetragonal and distorted unit cell.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Chemistry, Physical
Tao Wu, Josef Kapitan, Petr Bour
Summary: Chiral metal complexes have rich photophysical properties and are important for various applications. This study combines experimental and computational approaches to investigate the energies and transition moments of excited electronic states in two chiral metal complexes. The experimental protocol involves multiple techniques, and a formula for subtracting interfering effects is provided. Density functional theory calculations are used to analyze the spectra and reveal the geometric and electronic structures of the molecules. This insight into molecular electronic states can be useful for understanding and manipulating the photochemical properties of metal-containing complexes, biomolecules, and supramolecules.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Spectroscopy
Deepa Sharma, Swastika Banerjee, Swapan K. Pati, Neena Jaggi
Summary: The study utilized density functional theory to simulate the effect of conjugation on vibrational modes in an inhomogeneous dimer formed by different chiralities of carbon nanotubes, showing a red shift and indicating structural stability. Various vibrational modes in different frequency regions were discussed.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Physical
T. J. Sanders, J. L. Allen, J. Horvat, R. A. Lewis
Summary: The terahertz transmittance spectra of l-alanine were measured using a single crystal for the first time, revealing 18 absorptions between 20 and 250 cm(-1). As temperature increased, all modes exhibited spectral redshift except for the 91 and 128 cm(-1) modes, which showed anomalous blueshifting behavior. Density-functional theory modeling helped assign all observed modes, confirming the phonon origin of the absorptions.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Mikhail M. Maslov, Alexey I. Kochaev, Margarita A. Gimaldinova, Anastasiya A. Grekova, Konstantin P. Katin
Summary: A series of new covalent crystals inspired by the carbon tesseract or hypercubane has been introduced and their packing structures and electronic characteristics have been analyzed. The hypercubane crystals were found to have simple cubic (sc), body-centered cubic (bcc), and face-centered cubic (fcc) packing. The sc and bcc crystals were identified as semiconductors with band gaps of 2.23 and 1.46 eV, respectively, while the fcc crystal exhibited metallic nature. The characteristic peaks in the Raman, IR, and UV-visible spectra were obtained for the identification of the different hypercubane crystals.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
V. S. Jeba Reeda, V. Bena Jothy
Summary: This study optimized the molecular structure of MOCMC using computational molecular modeling methods and conducted various experiments and evaluations, including vibrational spectra and charge transfer. The results provide insights into the bioactivity and antibacterial properties of MOCMC, as well as its interaction with proteins.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Spectroscopy
Zuzana Jurasekova, Annamaria Jutkova, Tibor Kozar, Jana Stanicova
Summary: Pesticide use has positive effects on agricultural production globally but may have negative impacts on organisms and human health. Preliminary studies, continuous monitoring, and the use of Raman spectroscopy for rapid and selective pollutant detection are essential.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Materials Science, Multidisciplinary
A. Liang, C. Popescu, F. J. Manjon, P. Rodriguez-Hernandez, A. Munoz, Z. Hebboul, D. Errandonea
Summary: This study reports a characterization of the high-pressure behavior of zinc iodate, revealing two subtle isosymmetric structural phase transitions and providing evidence of a nonlinear behavior of phonons and changes induced by pressure on the coordination sphere of the iodine atoms. The formation of metavalent bonding at high pressure, favored by the lone-electron pairs of iodine, is also discussed. Additionally, the pressure dependence of unit-cell parameters, volume, and bond distances is reported, as well as an equation of state describing the pressure dependence of the volume. Phonon frequencies and their symmetry assignments and pressure dependence are also presented.
Article
Materials Science, Multidisciplinary
Subhayan Roychoudhury, David Prendergast
Summary: Resonant inelastic x-ray scattering (RIXS) is a detailed, complex, and information-rich experimental technique used in the investigation of electronic structure. This study introduces a computational framework for simulation and analysis of RIXS spectra. The framework is shown to accurately model different regions of the RIXS spectrum and provide physical insight. The importance of including electron-hole interactions outside the core region is explored.
Article
Chemistry, Physical
Viktoriia Savchenko, Michael Odelius, Ambar Banerjee, Nina Ignatova, Alexander Foehlisch, Faris Gelmukhanov, Victor Kimberg
Summary: We propose a time-dependent theory for calculating non-resonant x-ray emission spectrum (XES) and normal Auger spectrum (NAS), which is based on a fully quantum description of nuclear dynamics using the vibrational wave packet concept. We compare two formulations of the time-dependent theory and find that spectral integration over the electron energy continuum is more efficient for numerical simulations. We demonstrate the effectiveness of our approach using the example of non-resonant x-ray emission from a water molecule.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Elisa Biasin, Daniel R. Nascimento, Benjamin I. Poulter, Baxter Abraham, Kristjan Kunnus, Angel T. Garcia-Esparza, Stanislaw H. Nowak, Thomas Kroll, Robert W. Schoenlein, Roberto Alonso-Mori, Munira Khalil, Niranjan Govind, Dimosthenis Sokaras
Summary: By leveraging recent advances in high-energy-resolution tender X-ray spectroscopy and theoretical calculations, novel insights into the chemical bonding of a series of Ru(ii)- and Ru(iii)-complexes are revealed. The experimental Ru 2p4d resonant inelastic X-ray scattering (RIXS) and theoretical calculations accurately assign spectral features and quantify metal-ligand bonding interactions. This combined experimental and theoretical approach reliably characterizes the ground and excited valence states of Ru complexes, serving as a basis for future investigations in biological and chemical applications of ruthenium or other 4d metals.
Article
Instruments & Instrumentation
James A. de Haseth
Summary: There is considerable confusion when naming vibrations in infrared and Raman spectra, with one common error being the misidentification of some stretching and bending vibrations as asymmetric. In reality, there are no truly asymmetric vibrations, as such vibrations involve rotations and translations. The correct term for these vibrations is antisymmetric, as demonstrated through molecular symmetry operations.
APPLIED SPECTROSCOPY
(2022)
Article
Chemistry, Physical
Devendra Kumar, Rudramani Tiwari, Dipendra Kumar Verma, Shashikant Yadav, Pubali Adhikary, S. Krishnamoorthi
Summary: A new method for synthesizing isomeric polythiophene has been reported, which involves a one-pot, one-step process with successful synthesis in a short period of time. The synthesized IPTh exhibits promising suitability and performance for photovoltaic applications.
Article
Chemistry, Physical
Leonid A. Chernozatonskii, Konstantin P. Katin, Victor A. Demin, Mikhail M. Maslov
Summary: By utilizing density functional theory, the study predicted the atomic and electronic structures, Raman, and IR spectra of the new diamond-like 2D materials known as Moire diamanes. The calculations revealed that these twisted diamanes have band gaps higher than standard diamanes, making them suitable for optical and optoelectronic devices, and exhibit blue-shifted Raman frequencies compared to traditionally stacked arrangements.
APPLIED SURFACE SCIENCE
(2021)
Correction
Chemistry, Analytical
Johan Grand, Baptiste Auguie, Eric C. Le Ru
ANALYTICAL CHEMISTRY
(2020)
Article
Chemistry, Physical
Boris N. Khlebtsov, Vitaly A. Khanadeev, Andrey M. Burov, Eric C. Le Ru, Nikolai G. Khlebtsov
JOURNAL OF PHYSICAL CHEMISTRY C
(2020)
Article
Chemistry, Multidisciplinary
Aleksa Djorovic, Steven J. Oldenburg, Johan Grand, Eric C. Le Ru
Article
Optics
Adam Francis, Chhayly Tang, Eric C. Le Ru
Summary: This paper presents a rigorous approach for measuring the throughput of an integrating sphere and discusses the impact of optical fibers on the measured sphere throughput. The importance of realistic ports in experiments is emphasized, showing that failure to consider this aspect can lead to erroneous results. Experimental evidence is provided for recent theoretical predictions regarding the effects of optical fibers and angular distribution of light exiting the port.
Article
Multidisciplinary Sciences
Laura E. Revell, Peter Kuma, Eric C. Le Ru, Walter R. C. Somerville, Sally Gaw
Summary: Preliminary modelling shows that airborne microplastics may have a minor cooling influence on the atmosphere, with potential increasing effects on the climate system in the future. However, there are uncertainties regarding the geographical and vertical distribution of microplastics, and without efforts to overhaul plastic production and waste management practices, the abundance and radiative forcing of airborne microplastics will continue to rise.
Article
Chemistry, Physical
Matt R. A. Majic, Baptiste Auguie, Eric C. Le Ru
Summary: This study compares different approximation methods to predict the spectra of metallic spheroidal nanoparticles. The results show that the Taylor expansion provides more accurate predictions and is applicable to a wider range of parameters.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Yi Zhang, Sujay Prabakar, Eric C. Le Ru
Summary: This study demonstrates the variations in adsorbed species on silver nanoparticles (AgNPs) when different halide ligands are introduced. It also reveals the interference between anionic surfactants (AS) and cationic protein (collagen) on AgNPs.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Chhayly Tang, Baptiste Auguie, Eric C. Le Ru
Summary: The research investigates the impact of adsorbed molecule orientation and position on the surface of metallic nanoparticles on the sensitivity of localized surface plasmon resonance (LSPR) sensing. Results show that molecules with their main optical axis perpendicular to the surface and located near hot spots can induce a significantly larger resonance shift, suggesting potential improvements in LSPR sensing sensitivity through targeted adsorption at hot spots with carefully engineered molecular orientation.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Andrei Stefancu, Julian Gargiulo, Geoffry Laufersky, Baptiste Auguie, Vasile Chis, Eric C. Le Ru, Min Liu, Nicolae Leopold, Emiliano Cortes
Summary: Plasmonic nanoparticles can drive chemical reactions by utilizing sunlight and controlling the interface between nanoparticles and molecules. By modifying the energy landscape and controlling the selectivity of charge and energy transfer, as well as vibrational pumping rate, the selectivity of plasmon-driven chemical reactions can be controlled. This provides a method for selectively targeting chemical bonds by changing the metal-molecule interface.
Article
Limnology
Erik C. Krieger, Wendy A. Nelson, Johan Grand, Eric C. Le Ru, Sarah J. Bury, Amelie Cossais, Simon K. Davy, Christopher E. Cornwall
Summary: This study assesses the calcification physiology of five cool temperate coralline algae in response to different irradiance levels and finds that the enhancement of calcification rates is limited to lower irradiances. The study also suggests the existence of two calcification strategies and indicates that magnesium incorporation is determined by the magnesium to calcium ratio in the calcifying fluid.
LIMNOLOGY AND OCEANOGRAPHY
(2023)
Article
Optics
Chhayly Tang, Baptiste Auguie, Eric C. Le Ru
Summary: In this study, a thin-shell approximation is developed for the Mie scattering problem in a spherical multilayer structure with radially anisotropic dielectric functions. This approximation simplifies the numerical calculations and is applicable to the calculation of optical absorption in each individual layer. Experimental results demonstrate that the thin-shell predictions show excellent agreement with the full solution for experimentally relevant parameters, suggesting that this approximation can be utilized as a substitute to speed up numerical implementation and simplify analytical developments.
Article
Optics
Matt Majic, Walter R. C. Somerville, Eric C. Le Ru
Summary: Recent research has shown that the mean path length of rays inside refractive objects under Lambertian illumination is not independent of the medium's scattering strength, particularly in the case of zero scattering. Trapped ray trajectories play a crucial role in creating an unexpected discontinuity from zero to low scattering. This study provides alternative analytic results for the mean path length of simple refractive shapes under zero scattering conditions.
Article
Materials Science, Multidisciplinary
Chhayly Tang, Baptiste Auguie, Eric C. Le Ru
Summary: This work introduces an effective dielectric function model for anisotropic layers of polarizable molecules adsorbed on metallic surfaces, taking into account orientation effects and coverage dependence. The model is validated by focusing on dyes adsorbed on metallic nanospheres and shows good agreement with more complex microscopic calculations. The effective medium model provides a simple means to study orientation effects and coverage dependence in systems such as dyes adsorbed on nonspherical nanoparticles.
Article
Physics, Fluids & Plasmas
Matt Majic, Eric C. Le Ru
Summary: Logopoles are a class of solutions to Laplace's equation that exhibit interesting mathematical properties, particularly in axisymmetric problems. They generalize solid spheroidal and solid spherical harmonics, and have special significance for multipoles with negative order. Their definitions conserve key properties of the m = 0 case, involving Legendre functions of the second kind and connections to exterior spheroidal harmonics.
Article
Biochemistry & Molecular Biology
Yi Zhang, Megha Mehta, Bradley W. Mansel, Hon Wei Ng, Yang Liu, Geoff Holmes, Eric C. Le Ru, Sujay Prabakar