Article
Chemistry, Multidisciplinary
Davide Mitoli, Jefferson Maul, Alessandro Erba
Summary: In the framework of density functional theory (DFT) simulations of molecules and materials, an efficient approach to calculate cubic and quartic interatomic force constants in the basis of normal modes was implemented in the CRYSTAL program. By applying group theory, the associated computational cost can be further reduced by exploiting point symmetry. The proposed group theoretical approach, implemented in the CRYSTAL program, shows significant speedup in high-symmetry molecular and periodic systems.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Davide Mitoli, Jefferson Maul, Alessandro Erba
Summary: In the framework of density functional theory, a group theoretical approach was implemented to reduce computational cost and improve efficiency. The approach was assessed on six test case systems, showing significant speedup in high-symmetry molecular and periodic systems.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Physical
Jie Wei, Ling Cao, Xinli Song, Yanmei Wang, Song Zhang, Bing Zhang
Summary: Real-time evolution of a vibrational wavepacket in 2,5-difluoroaniline is investigated using time-resolved spectroscopy. Periodic oscillations and phase reversal are observed, and these phenomena are attributed to the periodic geometry changes in the molecule.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Chih-Kai Lin, Qian-Rui Huang, Michitoshi Hayashi, Jer-Lai Kuo
Summary: The study focused on the vibrational spectra of methylammonium ion in organic-inorganic halide perovskites, showing its sensitive and complex features in the 3 μm region. The simulated results were consistent with experimental observations, aiding in interpretation and analysis of experimental data, expanding the research methodology.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Chih-Kai Lin, Jer-Lai Kuo
Summary: In this work, the vibrational spectra of ammonium, methylammonium, and dimethylammonium ions solvated by either water molecules or bisulfate anions were analyzed using anharmonic vibrational algorithms. The observed spectral features were attributed to strong Fermi resonance and combination tones. Similarities in band positions and spectral patterns between different solvation environments indicate a common vibrational coupling scheme.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Silvan Kaser, Eric D. Boittier, Meenu Upadhyay, Markus Meuwly
Summary: In this study, a practical and affordable method for calculating anharmonic frequencies using machine-learned models is presented, which shows high accuracy in assigning experimentally measured frequencies to molecular motions of small- to medium-sized molecules.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Mike Reppert, Deborah Reppert
Summary: This article introduces a simple diagrammatic representation for the 2D infrared spectroscopy response functions, which is applicable to systems with bilinearly coupled, weakly anharmonic oscillators. The study found that the quantum and classical response functions are the same in the case of small anharmonicity. This result offers potential computational advantages for large, multi-oscillator systems.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Asylbek A. A. Zhanserkeev, Emily Y. L. Yang, Ryan P. P. Steele
Summary: Ab initio computersimulations of anharmonicvibrationalspectra provide detailed understanding of molecular and complex vibrational behavior. The generation of mode-coupling potentials is the computational bottleneck in such simulations, which can be addressed using a combination of local-mode representation and multilevel methods. By predicting pairwise couplings at a low level of quantum chemistry and recycling excluded pairs at a low level of theory, accurate vibrational self-consistent field calculations can be achieved. Distance-based truncation of low-level predictions further improves computational efficiency without significant loss of accuracy. This combined approach shows promising results in test cases and has potential for accelerating larger systems and higher-order couplings.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
S. Chawananon, O. Pirali, M. Goubet, P. Asselin
Summary: The study reports the jet-cooled rovibrational infrared study of three centrosymmetric two-ring PAH molecules, providing accurate parameters for spectroscopic and physical-chemistry studies on such large species.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Sara Del Galdo, Massimiliano Aschi, Andrea Amadei
Summary: The Perturbed Matrix Method is an effective and cost-efficient way to study infrared spectroscopy, with the invariant mode approximation being a main assumption. Results show that this approximation provides accurate results, with significant mode coupling only in extremely intense perturbation fields.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
Harris E. Mason, Christopher A. Colla, Ana Racoveanu, Keith R. Coffee, Adele F. Panasci-Nott, Evan M. Kahl, John G. Reynolds
Summary: Examining isotopically 15N-labeled versions of TATB, this study investigates the effects of intra- and intermolecular hydrogen bonding on its solid-state and solution phase structure. The results demonstrate the presence of distinctive nitrogen sites and provide further evidence of the role of hydrogen bonding in the TATB structure.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Inorganic & Nuclear
Isabella Wagner, David W. H. Rankin, Sarah L. Masters
Summary: The gas-phase molecular structure of iso-propyl(tert-butyl)(trichlorosilyl)phosphine has been determined using gas electron diffraction and computational methods. Five conformers were found on the potential-energy surface and a combined model with the two most abundant conformers was evaluated. Key structural parameters include rP-Si, rSi-Cl-mean, rP-C-mean, angle P-C-H, angle C-C-C (iPr), angle C-C-C (tBu), and angle C-P-C.
DALTON TRANSACTIONS
(2021)
Article
Physics, Multidisciplinary
Shi Bin, Yuan Li, Tang Tian-Yu, Lu Li-Min, Zhao Xian-Hao, Wei Xiao-Nan, Tang Yan-Lin
Summary: By combining theoretical calculations and experimental tests, this study analyzed the IR and UV spectral characteristics of tert-butylhydroquinone, finding good agreement between theoretical and experimental spectra with clear characteristic absorption peaks. Analysis of the electron-hole distribution diagram revealed that the UV spectra are mainly dominated by local electron excitations.
ACTA PHYSICA SINICA
(2021)
Article
Chemistry, Multidisciplinary
Cristian Felipe Ramirez-Gutierrez, Ivan Alonso Lujan-Cabrera, Cesar Isaza, Ely Karina Anaya Rivera, Mario Enrique Rodriguez-Garcia
Summary: Porous silicon (PSi) with branched pore geometry on p(++)-type (111) silicon substrate was fabricated through electronically etching method in hydrofluoric acid media. Optical properties were determined using a photoacoustic (PA) technique, with models compared for pore geometry determination.
Article
Chemistry, Physical
Bernard Mravec, Anna Marini, Matteo Tommasini, Juraj Filo, Marek Cigan, Mariachiara Mantero, Silvano Tosi, Maurizio Canepa, Andrea Bianco
Summary: Photochromic hydrazones are of interest in the field of photochromic systems due to their P-type character. Studies have shown the presence of two distinct rotamers with different energy in their structure, with higher selectivity observed in the Z form based on IR and Raman spectra analysis. The experimental results are in good agreement with theoretical predictions, especially in the case of the Raman spectrum.
Article
Chemistry, Analytical
Sophia Mayr, Julia Schmelzer, Christian G. Kirchler, Cornelia K. Pezzei, Krzysztof B. Bec, Justyna Grabska, Christian W. Huck
Summary: This study explored the content of caffeine and L-theanine in black tea samples using NIR spectroscopy, comparing the performance of benchtop and handheld NIR spectrometers. The results showed that benchtop spectrometer performed better for milled samples, while handheld spectrometers had limited applicability for L-theanine content determination.
Review
Chemistry, Multidisciplinary
Krzysztof B. Bec, Justyna Grabska, Christian W. Huck
Summary: In recent years, the technology of miniaturized near-infrared spectrometers has advanced significantly and had a revolutionary impact in various fields. These instruments employ diverse technological solutions, and continuous progress leads to the emergence of new devices in the market. The current focus in analytical NIR spectroscopy is on evaluating the devices and methods, as well as systematically characterizing their performance profiles.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Review
Chemistry, Analytical
Krzysztof B. Bec, Justyna Grabska, Christian W. Huck
Summary: NIR spectroscopy is a powerful analytical tool with advantages such as rapid analysis, high throughput, high chemical specificity, and minimal sample preparation. It is particularly suitable for controlling the quality parameters of natural medicines in the field of phytoanalysis. Recent developments in spectroscopic instrumentation and methods have further increased the potential and applicability of NIR spectroscopy in plant analysis.
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
(2021)
Article
Plant Sciences
Sophia Mayr, Simon Strasser, Christian G. Kirchler, Florian Meischl, Stefan Stuppner, Krzysztof B. Bec, Justyna Grabska, Sonja Sturm, Hermann Stuppner, Michael A. Popp, Gunther K. Bonn, Christian W. Huck
Summary: Near-infrared spectroscopy was used to analyze the content of silymarin and individual flavonolignans in milk thistle seeds. The benchtop device NIRFlex N-500 showed the best performance, while quantum chemical simulation of spectra helped to understand the impact of chemical and physical properties on analysis. Miniaturized near-infrared spectroscopy proved to be capable of rapid and nondestructive quantification of silymarin and flavonolignans in whole milk thistle seeds.
Article
Spectroscopy
Sophia Mayr, Krzysztof B. Bec, Justyna Grabska, Verena Wiedemair, Verena Puergy, Michael A. Popp, Guenther K. Bonn, Christian W. Huck
Summary: The study evaluated the applicability and analytical performance of three miniaturized NIR spectrometers and two benchtop instruments, finding that miniaturized NIR spectrometers can offer prediction performance at the level of benchtop instruments with Gaussian process regression (GPR) and artificial neural network (ANN) models performing superior. Additionally, there was a lower accuracy penalty when analyzing native samples with GPR and ANN prediction.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Analytical
Sophia Mayr, Krzysztof B. Bec, Justyna Grabska, Elisabeth Schneckenreiter, Christian W. Huck
Summary: Developing effective ways to control the quality of natural products, such as black pepper, is a key goal in analytical chemistry. Miniaturized NIR spectroscopy offers a high-throughput and cost-effective technique for quality control of black pepper, with different handheld spectrometers providing varying levels of accuracy in piperine quantification. Quantum mechanical simulation of piperine absorption bands helps to understand the differences in analytical performance among spectrometers.
Article
Spectroscopy
Yukihiro Ozaki, Yusuke Morisawa, Ichiro Tanabe, Krzysztof B. Bec
Summary: Far-ultraviolet (FUV) spectroscopy in the condensed phase has attracted significant interest as a new electronic spectroscopy. The introduction of the ATR technique to the FUV region has opened up new avenues for studying electronic structures of molecules in liquids and solids, showing great promise for various applications.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Instruments & Instrumentation
Justyna Grabska, Krzysztof B. Bec, Sophia Mayr, Christian W. Huck
Summary: The study investigated the near-infrared spectrum of piperine using quantum mechanical calculations and compared the accuracy and computing time of two efficient approaches. The research assigned vibrations and revealed complexity in the piperine spectrum, with the most meaningful contribution from binary combination bands. The sensitivity of different spectrometers to specific piperine vibrations led to differences in predictive performance when analyzing piperine content, with a benchtop spectrometer showing higher selectivity.
APPLIED SPECTROSCOPY
(2021)
Article
Spectroscopy
Krzysztof B. Bec, Justyna Grabska, Jovan Badzoka, Christian W. Huck
Summary: Anharmonic quantum chemical calculations were used to simulate NIR spectra of nine polymers, revealing differences in sensitivity to chemical environment among characteristic functionalities in the spectra. The presence of aromatic rings contributes significantly to NIR absorption, while C = N functionality is less useful in the NIR region. Overall, understanding these spectra-structure correlations can enhance the structural specificity of NIR spectroscopy for polymers.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Spectroscopy
Klemens Losso, Krzysztof B. Bec, Sophia Mayr, Justyna Grabska, Stefan Stuppner, Michael Jones, Thomas Jakschitz, Matthias Rainer, Guenther K. Bonn, Christian W. Huck
Summary: This study presents a newly developed method for rapid differentiation of two turmeric species using mass spectrometry and miniaturized NIR spectroscopy, with a powerful model created through multivariate analyses. Among the three handheld spectrometers evaluated, microPHAZIR proved to be the most valuable for discriminating between turmeric species, while MicroNIR 1700ES yielded the worst results.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Review
Spectroscopy
Krzysztof B. Bec, Justyna Grabska, Christian W. Huck
Summary: Quantum mechanical calculations have been widely used in mid-infrared (MIR) and Raman spectroscopy. However, limitations in near-infrared (NIR) spectroscopy and computational chemistry have hindered their integration. Recent advancements in theoretical methods have made it possible to calculate NIR spectra of various molecules, including long-chain fatty acids. In silico NIR spectroscopy provides a better understanding of the complex lineshape and enables access to rich spectral information, which is crucial for fundamental research and routine analysis. This review summarizes the recent achievements in this emerging field and demonstrates the simulated NIR spectra of molecules like long-chain fatty acids and polymers, which offer innovative support in applications.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Review
Food Science & Technology
Krzysztof B. Bec, Justyna Grabska, Christian W. Huck
Summary: The ongoing miniaturization of NIR spectrometers provides significant benefits in the field of food analysis. Various factors affect the performance of these devices in different analytical scenarios. Systematic evaluation studies are being conducted to assess the accuracy and reliability of miniaturized spectrometers based on different technologies. Advanced calibration methods and quantum-mechanical simulation improve the performance and information gathered from NIR spectra. A data-fusion framework enables intelligent design of future NIR analyses using miniaturized instruments in the complex matrix of food samples.
Review
Food Science & Technology
Justyna Grabska, Krzysztof B. Bec, Nami Ueno, Christian W. Huck
Summary: Spectroscopic methods, specifically in the near-infrared (NIR) and visible (Vis) regions, have shown great potential in assessing and optimizing the quality parameters of apples. These methods can evaluate external and internal characteristics, detect defects, measure nutrient content, and assess authenticity and origin. The use of optical sensors and portable instruments can enhance apple crop quality, improve production efficiency, and meet consumer demands.
Article
Spectroscopy
Miros law Antoni Czarnecki, Krzysztof B. Bec, Justyna Grabska, Christian W. Huck, Sylwester Mazurek, Kazimierz Orzechowski
Summary: This work provides new insight into the state of water in a series of aliphatic ketones. Our results reveal that the conformational flexibility of aliphatic chains in linear ketones is the main reason for poor solubility of water, while the higher solubility of water in cyclic ketones allows for the formation of water clusters.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Biochemistry & Molecular Biology
Vanessa Moll, Krzysztof B. Bec, Justyna Grabska, Christian W. Huck
Summary: This study investigated the interaction of water with different polymers using near-infrared spectroscopy. The results showed that changes in the near-infrared spectrum of water were observed even in the case of interaction with highly hydrophobic polymers. The spectral patterns of water in the presence of different polymers were found to be dissimilar between the two major water bands in the near-infrared spectrum.
Article
Chemistry, Physical
Rajalaxmi Sahoo, C. Reshma, D. S. Shankar Rao, C. V. Yelamaggad, S. Krishna Prasad
Summary: This study investigates the influence of the flexible spacer parity of a guest photoactive liquid crystalline dimer on the photonic bandgap features of the cholesteric and twist grain boundary smectic C phases of the host molecule. The results show that the parity of the photoactive dimer affects the width of the photonic bandgap and the blue-shift of the cholesteric phase. Additionally, the parity of the dimer also affects the layer spacing and two-dimensional periodicity of the liquid crystalline phases.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Sara Rozas, Alberto Gutierrez, Mert Atilhan, Alfredo Bol, Santiago Aparicio
Summary: This study presents a multiscale theoretical investigation on the use of bifunctional hydrophobic Deep Eutectic Solvent for carbon capture using tetrapropylammonium chloride, acetic acid, and ethanolamine. The characterization includes nanoscale analysis of CO2 absorption mechanisms and changes in liquid phase properties during gas capture.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Tabouli Eric Da-yang, Alhadji Malloum, Jean Jules Fifen, Mama Nsangou, Jeanet Conradie
Summary: In this study, the potential energy of different glycine tautomers and their interaction with Cu2+ cations was investigated. The results showed that the solvation medium and the presence of Cu2+ cations influenced the stability of glycine tautomers.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Xiaoliang Gou, Nan Ye, Qingqing Han, Junjie Cui, Long Yi Jin
Summary: In this study, amphiphilic rod-coil molecules with rigid DSA parts and flexible oligoether chains were designed and their assembly capacities were investigated. The morphology of the molecular aggregates was influenced by the pH of the solution and UV light, and the aggregates showed adsorption capacity for nitroaromatic compounds.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Shuang Liu, Liyan Shan, Cong Qi, Wenhui Zhang, Guannan Li, Bei Wang, Wei Wei
Summary: Optimizing the design of styrene-butadiene-styrene copolymer (SBS) is crucial for producing cost-effective SBS modifiers and improving road quality. This study examined the influence of SBS content and molecular structure on viscosity and compatibility. The results showed that the viscosity contribution of SBS is determined by its molecular structure and phase morphology.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Artem A. Petrov, Ekaterina A. Titova, Aydar A. Akhmadiyarov, Ilnaz T. Rakipov, Boris N. Solomonov
Summary: This work focuses on the thermochemistry of solvation of azeotropes. The enthalpies of dissolution of azeotropes in different mediums were determined, and the impact of the structure of the azeotropes on their properties in solution was discussed. A correlation between enthalpies of solvation and molar refraction was used to determine the vaporization enthalpies of azeotropes for the first time. The results were found to be consistent with literature data, obtained using direct and calculated methods. These findings contribute to the analysis of the structure-property relationships of azeotropes.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
L. V. Kamaeva, E. N. Tsiok, N. M. Chtchelkatchev
Summary: Understanding the correlations between liquids and solids allows us to predict the thermodynamic parameter range favorable for the formation of intriguing solid phases by studying liquids. In this study, we experimentally and theoretically investigated an Al-Cu-Co system within different composition ranges, and identified high-temperature solid phases. Our findings demonstrated the correlation between the boundaries of different solid phases and undercooling and viscosity in the concentration area.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
R. Aneesh Kumar, S. Jamelah Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Nivedita Acharjee, Renjith Thomas, Renjith Raveendran Pillai, T. L. Leena
Summary: In this study, the interactions between doped and pristine coronenes and adenine nucleobases were investigated using Density Functional Theory. The optimal configurations, adsorption energies, charge transfer, and electrical properties of each complex were calculated. It was found that doped coronene had stronger adsorption strength and charge transfer compared to pristine coronene. The stability of the complexes was attributed to non-covalent interactions in the interactive region. The change in electrical conductivity of coronenes after adsorption suggested their sensitivity towards DNA bases. The predicted energy gap and prolonged recovery time for adenine-coronene configurations indicated the potential application of pristine/doped coronene in DNA detection.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Gang Zhou, Yongwei Liu, Biao Sun, Zengxin Liu, Cuicui Xu, Rulin Liu, Qi Zhang, Yongmei Wang
Summary: The CFD-DEM method was used to simulate the dust deposition pattern in the bronchus of anchor digging drivers, revealing the highest dust concentration in the vortex region of the working face. The study also found a positive correlation between dust particle diameter and bronchial deposition rate, and a negative correlation with alveolar deposition rate.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Yan Zhang, Yafei Luo, Lingkai Tang, Mingyan E, Jianping Hu
Summary: This study investigates the effects of different transition metal decorations on B12N12 nanocages on the adsorption properties of nitrosourea drugs using computational methods. The results reveal the presence of weak non-covalent interactions between metals and nanocages, and the interaction between drugs and nanocages plays a significant role in drug adsorption. Compared to free drugs, the adsorption of drugs on nanocages can facilitate electron transfer, reduce energy gaps and chemical hardness, indicating activity at the target site.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
C. I. Alcolado, J. Poblete, L. Garcia-Rio, E. Jimenez, F. J. Poblete
Summary: In this study, the selective oxidation of aromatic aldehydes was investigated using Ru(VI) as a catalyst and hexacyanoferrate (III) as a cooxidant in an alkaline medium. The reaction mechanism involves complex reaction orders for the oxidant and the aromatic aldehyde, while the reaction order for Ru(VI) is one. The proposed mechanism includes two catalytic cycles and the formation and decomposition of complexes. Quantitative structure-activity relationship analysis showed that deactivating groups in the para-position enhance the process.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Inez A. Barbieri, Marcos L. S. Oliveira, Franciele S. Bruckmann, Theodoro R. Salles, Leonardo Zancanaro, Luis F. O. Silva, Guilherme L. Dotto, Eder C. Lima, Mu. Naushad, Cristiano R. Bohn Rhoden
Summary: This study evaluated the adsorption of zolpidem on magnetic graphene oxide and synthesized magnetic graphene oxide adsorbents for zolpidem removal. The best magnetic nanoadsorbent was found to have a removal percentage of 87.07% at specific pH and temperature conditions. The results suggest that the removal of zolpidem is related to the surface chemistry of the adsorbent rather than the surface area of graphene oxide. The adsorbent showed excellent adsorption efficiency and magnetic behavior, making it a promising material for removing zolpidem from aqueous solutions.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Hongyan Huang, Chunquan Li, Siyuan Huang, Yuling Shang
Summary: This study examines the sensitivity of the thermal conductivity of water-based alumina nanofluids to changes in concentration, sphericity, and temperature. The results show that volume fraction and temperature have a significant impact on the thermal conductivity, while sphericity also needs to be considered. A support vector machine regression model was created to analyze the sensitivity of the thermal conductivity to different parameters. The findings indicate that temperature, sphericity, and volume fraction are the most sensitive variables.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Correction
Chemistry, Physical
V. M. Pergamenshchik, T. Bryk, A. Trokhymchuk
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Chemistry, Physical
Valentyn Rudenko, Anatolii Tolochko, Svitlana Bugaychuk, Dmytro Zhulai, Gertruda Klimusheva, Galina Yaremchuk, Tatyana Mirnaya, Yuriy Garbovskiy
Summary: This paper reports on the synthesis, structural characterization, spectral and nonlinear-optical properties of glass nanocomposites made of glass forming ionic liquid crystals and nanoparticles. The study reveals that by exciting the nanocomposites within their absorption band, a control over effective optical nonlinearities can be achieved, allowing the modification of the magnitude and sign of the effective nonlinear absorption coefficient. The proposed strategy using metal-alkanoates based glass-forming ionic liquid crystals and nanoparticles shows great potential for the development of nanophotonics and plasmonics technologies.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
