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Journal articles on the topic 'Vibrational Spectra Analysis'

Author: Grafiati

Published: 4 June 2025

Last updated: 1 August 2025

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1

Yormatov, Sh. "CONCENTRATION-DEPENDENT ANALYSIS OF ANILINE VIBRATIONAL MODES USING POLARIZED RAMAN AND GENERALIZED 2D RAMAN CORRELATION SPECTROSCOPY." 2022-yil 3-son (133/1) ANIQ FANLAR SERIYASI 1, no. 1 (2025): 69–75. https://doi.org/10.59251/2181-1296.2025.v1.149.1.3181.

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In this paper, the characteristic vibrational modes of aniline were analyzed using polarized Raman and two dimensional Raman correlation spectroscopy methods. Polarized Raman spectra revealed the presence of anomalous phenomena in the ring-breathing and C-H vibrational modes of aniline. The symmetry and asymmetry vibrational properties of these vibrations were fully manifested in the polarized Raman spectrum. In the case of N-H vibrations, the results that are usually observed were determined. To explain the anomalies observed in the polarized Raman spectra, two-dimensional Raman synchronous a

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2

Zhang, Xuanjia. "Group Methods for Molecular Vibrational Spectra." Highlights in Science, Engineering and Technology 128 (February 25, 2025): 97–104. https://doi.org/10.54097/2d15d685.

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This article explores the application of group theory to molecular vibrational spectra, a key area of study in physics and chemistry, focusing on retro of early derivations understanding how group theoretical methods can simplify the analysis of molecular vibrations and the corresponding spectroscopic selection rules. It then investigates the use of point group and factor group representations to describe the symmetry properties of molecules and their normal modes of vibration. The methods employed include mathematical formulations based on group theory, such as symmetry operations, representa

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3

Raja, G., K. Saravanan, and S. Sivakumar. "Molecular and Electronic Structure of 1-Naphtol : Ab Initio Molecular Orbital and Density Functional Study." Applied Mechanics and Materials 110-116 (October 2011): 1862–69. http://dx.doi.org/10.4028/www.scientific.net/amm.110-116.1862.

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The molecular vibrations of 1-Naphtol were investigated in polycrystalline sample, at room temperature, by FT- IR and FT-Raman spectroscopy. In parallel, ab initio and various density functional (DFT) methods were used to determine the geometrical, energetic and vibrational characteristics of 1-Naphtol . On the basis of B3LYP/6-31G* and B3LYP/6-311+G** methods and basis set combinations, a xnormal mode analysis was performed to assign the various fundamental frequencies according to the total energy distribution (TED). The vibrational spectra were interpreted, with the aid of normal coordinate

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4

Admin, Ragamathunnisa M., Megela R, and Jasmine Vasantha Rani E. "Molecular structure, vibrational spectroscopic studies and nonlinear optical analysis of Thiacetazone." JOURNAL OF ADVANCED APPLIED SCIENTIFIC RESEARCH 1, no. 1 (2015): 10–18. http://dx.doi.org/10.46947/joaasr1120159.

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The optimum molecular geometry of 1-(1,3-Benzodioxol-5-yl)thiourea was calculated by the B3LYP method of density functional theory (DFT) using 6-311 + + G(d,p), mp2/sto-3g basis sets and data source of vibration frequency, polarizability, and thermo-dynamical parameters were set up. By contrast with the theoretical spectra, the vibrational assignment of 1-(1, 3-Benzodioxol-5-yl)thiourea was discussed. In addition, part of significant parameters such as HOMO-LUMO energy gap and hyperpolarizability calculations. This study provides a theoretical support for the spectral detection technology, esp

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5

Guo, Wei, Zulin Zhu, Xiaolin Liu, et al. "Time-dependent band position difference between vibrational sum and difference frequency generation: a phenomenon originating from dispersion in the visible pulse." Optics Express 31, no. 5 (2023): 8325. http://dx.doi.org/10.1364/oe.481760.

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Vibrational spectroscopy is significant for identifying chemical specification. Here, the spectral band frequencies corresponding to the same molecular vibration in sum frequency generation (SFG) and difference frequency generation (DFG) spectra present delay-dependent deviation. Through numerical analysis of time resolved SFG and DFG spectra with a frequency marker in the incident IR pulse, the frequency ambiguity was not caused by any structure and dynamic variation on the surface, but from the dispersion in the incident visible pulse. Our results provide a helpful method to correct the vibr

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6

GOPINATH, A. BINDU, and S. DEVANARAYANAN. "FT RAMAN AND FTIR SPECTRA OF FOUR DISELENITES PbSe2O5, CdSe2O5, MnSe2O5 and Cr2(Se2O5)3." International Journal of Modern Physics B 13, no. 20 (1999): 2645–50. http://dx.doi.org/10.1142/s0217979299002575.

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The vibrational spectra of Lead diselenite, Cadmium diselenite, Manganese diselenite and chromium diselenite have been recorded and analysed on the basis of vibrations due to [Formula: see text] ion. The observed spectra clearly indicate the presence of diselenite group in all these compounds. The spectral analysis confirms the orthorhombic nature of MnSe 2 O 5 as suggested by Koskenlinna et al. A large number of vibrational bands in the symmetric stretching region of PhSe 2 O 5 is due to the existence of different Se-O bond lengths. From the spectra it can be seen that the anion is highly dis

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7

McNavage, William, William Dailey та Hai-Lung Dai. "The ν1 and ν2 vibrational bands of the OCCN radical detected through time-resolved Fourier transform IR emission spectroscopy". Canadian Journal of Chemistry 82, № 6 (2004): 925–33. http://dx.doi.org/10.1139/v04-041.

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Through monitoring the IR emission from vibrationally excited radicals generated by exothermic photolysis reactions, the CN stretch (ν1) and the CO stretch (ν2) vibrational bands of the cyanooxomethyl radical (OCCN) have been observed for the first time at 2093 cm1 and 1774 cm1, respectively. The OCCN radical was produced through 193 nm photolysis of methyl cyanoformate (NCC(O)OCH3), carbonyl cyanide (NCC(O)CN), and pivaloyl cyanide (NCC(O)C(CH3)3). The IR emission spectra were recorded by using nanosecond time-resolved Fourier transform IR emission spectroscopy. Assignments of the spectral

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8

Yi, Jun, En-Ming You, Song-Yuan Ding, and Zhong-Qun Tian. "Unveiling the molecule–plasmon interactions in surface-enhanced infrared absorption spectroscopy." National Science Review 7, no. 7 (2020): 1228–38. http://dx.doi.org/10.1093/nsr/nwaa054.

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Abstract Nanostructure-based surface-enhanced infrared absorption (SEIRA) spectroscopy has attracted tremendous interest as an ultrasensitive detection tool that supplies chemical-fingerprint information. The interactions between molecular vibrations and plasmons lead to not only the enhancement of spectral intensity, but also the distortion of spectral Lorentzian lineshapes into asymmetric Fano-type or more complicated lineshapes in the SEIRA spectra; this effect hampers the correct readout of vibrational frequencies and intensities for an accurate interpretation of the measured spectra and q

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9

Luce, Robert, Peter Hildebrandt, Uwe Kuhlmann, and Jörg Liesen. "Using Separable Nonnegative Matrix Factorization Techniques for the Analysis of Time-Resolved Raman Spectra." Applied Spectroscopy 70, no. 9 (2016): 1464–75. http://dx.doi.org/10.1177/0003702816662600.

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The key challenge of time-resolved Raman spectroscopy is the identification of the constituent species and the analysis of the kinetics of the underlying reaction network. In this work we present an integral approach that allows for determining both the component spectra and the rate constants simultaneously from a series of vibrational spectra. It is based on an algorithm for nonnegative matrix factorization that is applied to the experimental data set following a few pre-processing steps. As a prerequisite for physically unambiguous solutions, each component spectrum must include one vibrati

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10

Barik, Bijay Kumar, Madhukar Mallya H., Rajeev K. Sinha, and Santhosh Chidangi. "Structure and Spectroscopic Studies of Aloe-emodin and Chrysophanol using Density Functional Theory and Experimental Methods-=SUP=-*-=/SUP=-." Оптика и спектроскопия 130, no. 6 (2022): 825. http://dx.doi.org/10.21883/os.2022.06.52621.39-22.

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The experimental and theoretical spectra studies of Aloe-emodin and Chrysophanol are reported in this work. Experimentally the Fourier transform infrared, Raman, and UV-Visible spectra were recorded for Aloe-emodin and Chrysophanol. With the help of density functional theory and B3LYP, the functional triple zeta basis set def-TZVP was used to optimize structures and calculate the vibrational frequencies. It was found out that the conformations of Aloe-emodin and Chrysophanol with the double intramolecular hydrogen bonds between the OH and C=O groups were the most stable conformations among the

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11

Faur, Stefana Ana-Maria, Zsejke-Réka Tóth, Klára Magyari, and Monica Baia. "Vibrational Analysis and Concentration Dependent SERS Study of Cefoperazone." Chemosensors 12, no. 3 (2024): 48. http://dx.doi.org/10.3390/chemosensors12030048.

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Cefoperazone is a broad-spectrum antibiotic that is extremely efficient in the treatment of respiratory, abdominal, or genital infections. Vibrational spectroscopic techniques, FT-IR, Raman, and SERS, along with DFT calculations, were involved in investigating the normal modes of vibration and adsorption behavior of this antibiotic. Using both the experimental and theoretical data, the bands in the Raman and IR spectra were assigned to the normal vibrational modes. The SERS spectra were successively obtained by using silver and gold colloidal nanoparticles as a substrate. Their analysis reveal

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12

Melosso, M., A. Belloche, M. A. Martin-Drumel, et al. "Far-infrared laboratory spectroscopy of aminoacetonitrile and first interstellar detection of its vibrationally excited transitions." Astronomy & Astrophysics 641 (September 2020): A160. http://dx.doi.org/10.1051/0004-6361/202038466.

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Context. Aminoacetonitrile, a molecule detected in the interstellar medium only toward the star-forming region Sagittarius B2 (Sgr B2), is considered an important prebiotic species; in particular, it is a possible precursor of the simplest amino acid glycine. To date, observations have been limited to ground state emission lines, whereas transitions from within vibrationally excited states remained undetected. Aims. We wanted to accurately determine the energies of the low-lying vibrational states of aminoacetonitrile, which are expected to be populated in Sgr B2(N1), the main hot core of Sgr

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13

Wang, Ziyi, Ruimin Song, Weigen Chen, et al. "Vibrational Spectra and Molecular Vibrational Behaviors of Dibenzyl Disulfide, Dibenzyl Sulphide and Bibenzyl." International Journal of Molecular Sciences 23, no. 4 (2022): 1958. http://dx.doi.org/10.3390/ijms23041958.

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The vibration spectroscopy (Raman and infrared) of widely concerned molecules in sulfur corrosion phenomenon (Dibenzyl Disulfide, Dibenzyl Sulphide, and Bibenzyl) is detailedly analyzed based on density functional theory and experimental measurement. The dominant conformations of these molecules are determined according to Boltzmann distribution in relative Gibbs free energy. Additionally, noncovalent interaction analysis is conducted to indicate intramolecular interaction. Vibration normal mode is assigned based on potential energy distribution, which comprehensively reveals the molecular vib

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14

Коrnienko, N. E., and O. L. Pavlenko. "Multiple Fermi Resonances in Liquid Benzene." Ukrainian Journal of Physics 65, no. 6 (2020): 480. http://dx.doi.org/10.15407/ujpe65.6.480.

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A number of coupled Fermi vibrational resonances (FRs) in liquid benzene from a multitude of them are systematically studied. The spectral structure of the vibrational bands in the IR absorption and Raman scattering spectra are determined by their numerical decomposition into individual components. The complication of vibrational resonances with an increase in their order is due to the overlapping of FRs and the appearance of additional resonant vibrational modes. To clarify the identification of the vibrations of the benzene FR v1+v6, v8 and the correction of the frequencies of a number of in

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15

Koroleva, Lidiya A., and Alexandra V. Koroleva. "COMPARATIVE ANALYSIS OF THE CAPABILITIES OF SPECTRAL METHODS IN STUDYING INTERNAL ROTATION OF COMPOUNDS OF THE BENZOIC SERIES." Lomonosov chemistry journal 65, no. 1, 2024 (2024): 3–19. http://dx.doi.org/10.55959/msu0579-9384-2-2024-65-1-3-19.

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t. In the review the comparison of the methods used to study internal rotation (IR) in the ground (S0) and excited (S1) electronic states for compounds of the benzoic series C6H5–COR, where R = H, F, CI. In (S0) electronic state differences in the values of (0-v) transitions of torsional vibration for studied compounds are revealed in the methods of analysis of the vibrational structure of n-π* transition of high-resolution UV absorption spectra and IR-Fourier-spectra. The reasons for such differences are established. In the excited (S1) state for benzaldehyde a comparison was made between the

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16

Koroleva, Lidiya A., and Alexandra V. Koroleva. "COMPARATIVE ANALYSIS OF THE CAPABILITIES OF MOLECULAR SPECTROSCOPY METHODS IN STUDYING INTERNAL ROTATION." Lomonosov chemistry journal 64, no. 6, 2023 (2023): 507–25. http://dx.doi.org/10.55959/msu0579-9384-2-2023-64-6-507-525.

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In the review the comparison of the methods used to study internal rotation (IR) in the ground (S0) and excited (S1) electronic states in the series of α,β-unsaturated carbonyl compounds: R4R3C = CR2-COR1, where R1 = H, R1 = F, R1 = CI; R2 = H, R2 = CH3, R2 = F; R3 = R4 = H = CH3, is made. Differences in the values of (0-v)-transitions of torsional vibration for s-trans- and s-cis-isomers for some studied compounds are revealed in the methods of analysis of the vibrational structure of n-π*-transition of high-resolution UV absorption spectra and IR-Fourier-spectra, used in the study (IR) in (S

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17

Choo-Smith, L. P., K. Maquelin, T. van Vreeswijk, et al. "Investigating Microbial (Micro)colony Heterogeneity by Vibrational Spectroscopy." Applied and Environmental Microbiology 67, no. 4 (2001): 1461–69. http://dx.doi.org/10.1128/aem.67.4.1461-1469.2001.

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ABSTRACT Fourier transform infrared and Raman microspectroscopy are currently being developed as new methods for the rapid identification of clinically relevant microorganisms. These methods involve measuring spectra from microcolonies which have been cultured for as little as 6 h, followed by the nonsubjective identification of microorganisms through the use of multivariate statistical analyses. To examine the biological heterogeneity of microorganism growth which is reflected in the spectra, measurements were acquired from various positions within (micro)colonies cultured for 6, 12, and 24 h

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18

Govindarajan, M., S. Periandy, and K. Ganesan. "Scaled Quantum FT-IR and FT-Raman Spectral Analysis of 1-Methoxynaphthalene." E-Journal of Chemistry 7, no. 2 (2010): 457–64. http://dx.doi.org/10.1155/2010/702587.

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The structural and vibrational property of 1-methoxynaphthalene has been studied. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using B3LYP/6-31G (d, p) basis set and was scaled using various scale factors, which yielded a good agreement between observed and calculated frequencies. The vibrational spectra were interpreted with the aid of normal coordinate analysis. The results of the calculations were applied to simulated spectra of the title compound, which shows excellent agreement with observed spectra. The calculated force constants in vibrationa

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19

Wang, Jian, Jun Yang, Lihua Peng, et al. "Defocus Effect Correction for Back Focal Plane Ellipsometry for Antivibration Measurement of Thin Films." Applied Sciences 13, no. 3 (2023): 1738. http://dx.doi.org/10.3390/app13031738.

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Back focal plane (BFP) ellipsometry, which acquires the ellipsometric parameters of reflected light at different incident and azimuthal angles through a high-NA objective lens, has recently shown great potential in industrial film measurement. In on-line metrology cases for film manufacturing, the film vibration, which is caused by equipment vibrations or environmental disturbances, results in defocus blur and distortion of the received BFP images. Thus, subsequently extracted ellipsometric spectra and film parameters significantly deviate from the ground truth values. This paper proposes a co

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20

Kostova, Irena, Jan Mojžiš, and Vasile Chiş. "Theoretical and Experimental Vibrational Characterization of Biologically Active Nd(III) Complex." Molecules 26, no. 9 (2021): 2726. http://dx.doi.org/10.3390/molecules26092726.

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The neodymium(III) complex of orotic acid (HOA) was synthesized and its structure determined by means of analytical and spectral analyses. Detailed vibrational analysis of HOA, sodium salt of HOA, and Nd(III)–OA systems based on both the calculated and experimental spectra confirmed the suggested metal–ligand binding mode. Significant differences in the IR and Raman spectra of the complex were observed as compared to the spectra of the ligand. The calculated vibrational wavenumbers, including IR intensities and Raman scattering activities, for the ligand and its Nd(III) complex were in good ag

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21

Шендрик, Р. Ю., П. Ю. Плечов, and С. З. Смирнов. "ArDI – the system of mineral vibrational spectroscopy data processing and analysis." Новые данные о минералах 2, no. 2024(58) (2024): 26–35. http://dx.doi.org/10.25993/fm.2024.58.2024.008.

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ArDI (Advanced spectRa Deconvolution Instrument) – это веб-приложение для обработки и анализа колебательных спектров минералов (https://ardi.fmm.ru/). Приложение предназначено для быстрой и надежной идентификации минералов в геологических образцах. ArDI позволяет обрабатывать спектры, проводить поиск похожих спектров в базах данных и загружать эталонные спектры минералов в базу данных для ее расширения. ArDI имеет перспективы развития в нескольких направлениях, включая улучшение эргономики интерфейса и алгоритмов автоматической обработки спектров комбинационного рассеяния света (КРС), наполнен

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22

Borondo, F., J. M. Gomez Llorente, and R. M. Benito. "Theoretical Methods for the Analysis of Spectra of Highly Vibrationally Excited Polyatomic Molecules." Laser Chemistry 12, no. 1-2 (1992): 85–102. http://dx.doi.org/10.1155/lc.12.85.

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The vibrational spectra of classically chaotic systems are usually very complicated and seemingly unassignable. In this paper, two methods for the analysis of spectra of highly vibrationally excited polyatomic molecules are described, and some results for the floppy molecules HCN and LiNC are presented. By application of these methods, relevant information on the underlying dynamics is obtained, thus establishing a bridge between the spectroscopy and the dynamics of these systems.

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23

Cao, Jing-Wen, Jia-Yi Chen, Xiao-Ling Qin, et al. "DFT Investigations of the Vibrational Spectra and Translational Modes of Ice II." Molecules 24, no. 17 (2019): 3135. http://dx.doi.org/10.3390/molecules24173135.

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The vibrational spectrum of ice II was investigated using the CASTEP code based on first-principles density functional theory (DFT). Based on good agreement with inelastic neutron scattering (INS), infrared (IR), and Raman experimental data, we discuss the translation, libration, bending, and stretching band using normal modes analysis method. In the translation band, we found that the four-bond and two-bond molecular vibration modes constitute three main peaks in accordance with INS ranging from 117 to 318 cm−1. We also discovered that the lower frequencies are cluster vibrations that may ove

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24

Lasalvia, Maria, Vito Capozzi, and Giuseppe Perna. "A Comparison of PCA-LDA and PLS-DA Techniques for Classification of Vibrational Spectra." Applied Sciences 12, no. 11 (2022): 5345. http://dx.doi.org/10.3390/app12115345.

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Vibrational spectroscopies provide information about the biochemical and structural environment of molecular functional groups inside samples. Over the past few decades, Raman and infrared-absorption-based techniques have been extensively used to investigate biological materials under different pathological conditions. Interesting results have been obtained, so these techniques have been proposed for use in a clinical setting for diagnostic purposes, as complementary tools to conventional cytological and histological techniques. In most cases, the differences between vibrational spectra measur

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25

Wozny, C. E., D. W. Noid, and B. G. Sumpter. "A Dynamical Method for Calculating the near Infrared Spectra of Molecules and Macromolecules." Journal of Near Infrared Spectroscopy 8, no. 2 (2000): 133–50. http://dx.doi.org/10.1255/jnirs.273.

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The Semi-classical Spectral Method (SSM) may be used to calculate the overtone vibrational frequencies of near infrared (NIR) spectra for molecules and polymers. According to the theory, the transition frequency between two quantum states, n and m, may be found from the relation ωnm=(m–n)ω(n̄), where n̄ = (n+m)/2. The variable n̄ is a semi-classical eigenvalue associated with the action of a vibrational mode, and ω(n̄) is the vibrational frequency of a dynamical trajectory which has an action J=(n̄+½)ℏ in the mode of interest. Frequencies are calculated from a classical trajectory using the MU

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26

Mathammal, R., N. Jayamani, and N. Geetha. "Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT Calculations." Journal of Spectroscopy 2013 (2013): 1–18. http://dx.doi.org/10.1155/2013/171735.

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This work deals with the vibrational spectroscopy of O-Anisic acid (OAA) and Anisic acid (AA). The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) with standard B3LYP/6-31G** method and basis set combinations. The vibrational spectra were interpreted, with the aid of normal coordinate analysis based on a scaled quantum mechanical force field. The infrared and Raman spectra were also predicted from the calculated intensities. The effects of carbonyl and methyl substitutions on the structure and vibrational frequencies h

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27

Lasch, Peter, and Isao Noda. "Two-Dimensional Correlation Spectroscopy (2D-COS) for Analysis of Spatially Resolved Vibrational Spectra." Applied Spectroscopy 73, no. 4 (2019): 359–79. http://dx.doi.org/10.1177/0003702818819880.

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The last two decades have seen tremendous progress in the application of two-dimensional correlation spectroscopy (2D-COS) as a versatile analysis method for data series obtained using a large variety of different spectroscopic modalities, including infrared (IR) and Raman spectroscopy. The analysis technique is applicable to a series of spectra recorded under the influence of an external sample perturbation. Two-dimensional COS analysis is not only helpful to decipher correlations, which may exist between distinct spectral features, but can also be utilized to obtain the sequence of individua

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28

Faur, Cosmin Ioan, Cristian Dinu, Valentin Toma, et al. "A New Detection Method of Oral and Oropharyngeal Squamous Cell Carcinoma Based on Multivariate Analysis of Surface Enhanced Raman Spectra of Salivary Exosomes." Journal of Personalized Medicine 13, no. 5 (2023): 762. http://dx.doi.org/10.3390/jpm13050762.

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Raman spectroscopy recently proved a tremendous capacity to identify disease-specific markers in various (bio)samples being a non-invasive, rapid, and reliable method for cancer detection. In this study, we first aimed to record vibrational spectra of salivary exosomes isolated from oral and oropharyngeal squamous cell carcinoma patients and healthy controls using surface enhancement Raman spectroscopy (SERS). Then, we assessed this method’s capacity to discriminate between malignant and non-malignant samples by means of principal component–linear discriminant analysis (PC-LDA) and we used are

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Min, Chen, Wang Zongming, and Lu Wanzhen. "ANALYSIS OF VIBRATIONAL SPECTRA FOR ISOHEXAPOLYTUNGSTATE ANION." Acta Physico-Chimica Sinica 3, no. 02 (1987): 141–45. http://dx.doi.org/10.3866/pku.whxb19870207.

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Daeyaert, F., and B. J. Van der Veken. "Vibrational spectra and conformational analysis of chloromethylchloroformate." Journal of Molecular Structure 198 (July 1989): 239–65. http://dx.doi.org/10.1016/0022-2860(89)80042-0.

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Daeyaert, F., and B. J. Van der Veken. "Vibrational spectra and conformational analysis of chloromethylformate." Journal of Molecular Structure 213 (October 1989): 97–116. http://dx.doi.org/10.1016/0022-2860(89)85109-9.

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32

Taga, Keijiro, Tadayoshi Yoshida, Hirofumi Okabayashi, Keiichi Ohno, and Hiroatsu Matsuura. "Vibrational spectra and conformational analysis of dichloromethylvinylsilane." Journal of Molecular Structure 192, no. 1-2 (1989): 63–71. http://dx.doi.org/10.1016/0022-2860(89)87006-1.

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Novikov, V. P., A. V. Yarkov, V. K. Brel', L. V. Uvarova, O. A. Raevskii, and I. V. Martynov. "Analysis of the vibrational spectra of bromochlorofluoronitromethane." Bulletin of the Academy of Sciences of the USSR Division of Chemical Science 35, no. 11 (1986): 2223–26. http://dx.doi.org/10.1007/bf00953327.

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Alcolea Palafox, M. "Raman spectra and vibrational analysis for benzocaine." Journal of Raman Spectroscopy 20, no. 12 (1989): 765–71. http://dx.doi.org/10.1002/jrs.1250201203.

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35

Daeyaert, F., and B. J. van der Veken. "Vibrational spectra and conformational analysis of chloromethylfluoroformate." Spectrochimica Acta Part A: Molecular Spectroscopy 45, no. 10 (1989): 993–1009. http://dx.doi.org/10.1016/0584-8539(89)80060-1.

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36

Hernanz, Antonio, Ferenc Billes, Ioan Bratu, and Raquel Navarro. "Vibrational analysis and spectra of orotic acid." Biopolymers 57, no. 3 (2000): 187–98. http://dx.doi.org/10.1002/(sici)1097-0282(2000)57:3<187::aid-bip7>3.0.co;2-6.

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Svitak, John, Zhiming Li, John Rose, and Michael E. Kellman. "Spectral patterns and dynamical bifurcation analysis of highly excited vibrational spectra." Journal of Chemical Physics 102, no. 11 (1995): 4340–54. http://dx.doi.org/10.1063/1.469483.

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Vijaya Chamundeeswari, S. P., E. James Jebaseelan Samuel, and N. Sundaraganesan. "Molecular structure, vibrational spectra, NMR and UV spectral analysis of sulfamethoxazole." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 118 (January 2014): 1–10. http://dx.doi.org/10.1016/j.saa.2013.07.063.

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39

Borah, Mukunda Madhab. "Structural and spectroscopic analysis of L‐Proline monomer and dimer by DFT approach." Vietnam Journal of Chemistry 60, no. 6 (2022): 718–37. http://dx.doi.org/10.1002/vjch.202200014.

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AbstractIn this work we have analyzed the Fourier Transform Infrared (FTIR), Raman and Surface Enhanced Raman Spectra (SERS) of L‐Proline. The molecule under consideration L‐Proline in monomer and dimer states were optimized using DFT/B3LYP and DFT/M06‐2X methods with 6‐31G (d,p) basis set. In order to correlate the experimental SERS spectra we have calculated the Raman spectra of L‐Proline monomer and dimer with silver (Ag) clusters using Density Functional Theory (DFT) with B3LYP functional and LANL2DZ basis set. The vibrational spectra were interpreted by using vibrational energy distributi

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Chen, Yifang, Duo Xu, Zhengyu Zhou, Dietmar Schwarz, Junhao Zheng, and Lingmin Zhang. "Chemical Composition and Spectral Variation in Gem-Quality Blue Iron-Bearing Tourmaline from Brazil." Crystals 14, no. 10 (2024): 877. http://dx.doi.org/10.3390/cryst14100877.

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This study, conducted a spectroscopic analysis of 10 gem-quality blue tourmaline samples from Minas Gerais, Brazil, focused on detailed variations in their infrared, Raman, and UV-VIS spectra. Conventional gemological tests, electron-probe microanalysis, infrared spectroscopy (mid- and near-infrared), Raman spectroscopy, and UV-visible spectroscopy were used to systematically analyze the chemical composition and spectral characteristics of the samples. The infrared spectra revealed vibrations of [YO6], [TO4], [BO3], [OH], and H2O groups, indicating different bonding profiles, with the [OH] vib

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Abdulsattar, Mudar A. "Size variation of infrared vibrational spectra from molecules to hydrogenated diamond nanocrystals: a density functional theory study." Beilstein Journal of Nanotechnology 4 (April 15, 2013): 262–68. http://dx.doi.org/10.3762/bjnano.4.28.

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Infrared spectra of hydrogenated diamond nanocrystals of one nanometer length are calculated by ab initio methods. Positions of atoms are optimized via density functional theory at the level of the generalized gradient approximation of Perdew, Burke and Ernzerhof (PBE) using 3-21G basis states. The frequencies in the vibrational spectrum are analyzed against reduced masses, force constants and intensities of vibration. The spectrum can be divided into two regions depending on the properties of the vibrations or the gap separating them. In the first region, results show good matching to several

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Sharma, Bandana, Munish Kumar Yadav, and Shweta Prakash. "MOLECULAR STRUCTURE, EXPERIMENTAL AND THEORETICAL (HF, DFT) SPECTRAL ANALYSIS OF 3,4,5- TRIMETHOXYANILINE." RASAYAN Journal of Chemistry 16, no. 02 (2023): 905–20. http://dx.doi.org/10.31788/rjc.2023.1628371.

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Experimental infrared and laser Raman spectra of 3,4,5-trimethoxyaniline were recorded in the first part of our investigation. Theoretically, using Hartree-Fock and density functional theory, structural properties and vibrational frequencies were estimated. The Hartree-Fock level spectral analysis was conducted using the HF/6-31+G(d,p) and HF/6-311++G(d,p) approaches. The B3LYP/6-31+G(d, p) technique was implemented to accomplish the DFT analysis. Comprehensive details of infrared, Raman intensity, scaled frequencies, reduced masses, and force constants are also presented in this paper. The vi

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Koteska, Bojana, Anastas Mishev, and Ljupco Pejov. "Finite-Temperature Single Molecule Vibrational Dynamics from Combined Density Functional Tight Binding Extended Lagrangian Dynamics Simulations and Time Series Analysis." Cybernetics and Information Technologies 20, no. 6 (2020): 201–12. http://dx.doi.org/10.2478/cait-2020-0074.

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Abstract Combining a computationally efficient and affordable molecular dynamics approach, based on atom-centered density matrix propagation scheme, with the density functional tight binding semiempirical quantum mechanics, we study the vibrational dynamics of a single molecule at series of finite temperatures, spanning quite wide range. Data generated by molecular dynamics simulations are further analyzed and processed using time series analytic methods, based on correlation functions formalism, leading to both vibrational density of states spectra and infrared absorption spectra at finite te

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Arslan, Hakan, Aydin Demircan, Gun Binzet, and Ilhan Ozer Ilhan. "Vibrational Spectroscopy Investigation Using Ab Initio and Density Functional Theory Analysis on the Structure oftert-Butyl 3a-Chloroperhydro-2,6a-epoxyoxireno[e]isoindole-5-carboxylate." Journal of Chemistry 2013 (2013): 1–13. http://dx.doi.org/10.1155/2013/124659.

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The molecular structure, vibrational frequencies, and infrared intensities of thetert-butyl 3a-chloroperhydro-2,6a-epoxyoxireno[e]isoindole-5-carboxylate were calculated by the HF and DFT (BLYP and B3LYP) methods using 6-31G(d) and 6-31G(d,p) basis sets. The FT infrared spectrum of the solid sample was measured under standard condition. We obtained two stable conformers for the title compound; however Conformer 1 is approximately 0.2 kcal/mol more stable than the Conformer 2. The comparison of the theoretical and experimental geometry of the title compound shows that the X-ray parameters fairl

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Al-Alshaikh, Monirah Abdel-Rahman, S. Muthu, Ebtehal S. Al-Abdullah, E. Elamurugu Porchelvi, Siham Lahsasni, and Ali Abdel-Rahman El-Emam. "Structural and spectroscopic characterization oF N’-[(1E)-(4-fluorophenyl)methylidene]thiophene-2-carbohydrazide, a potential precursor to bioactive agents." Macedonian Journal of Chemistry and Chemical Engineering 35, no. 1 (2016): 63. http://dx.doi.org/10.20450/mjcce.2016.811.

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In this study, vibrational spectral analysis of the title compound was carried out using FT-IR and FT-Raman spectroscopy in the range of 500−4000 cm−1. The vibrational analysis was aided by an electronic structure calculation based on the B3LYP/6-311++G(d,p) basis set. The molecular equilibrium geometries, IR and Raman intensities and harmonic vibrational frequencies were computed. The assignments were based on the experimental IR and Raman spectra, and a complete assignment of the observed spectra was proposed. The complete vibrational assignments were performed based on the potential energy

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BORZEA, Claudia, Valentin PETRESCU, Iulian VLĂDUCĂ, Mihaela ROMAN, and Gabriel BADEA. "POTENTIAL OF TWIN-SCREW COMPRESSOR AS VIBRATION SOURCE FOR ENERGY HARVESTING APPLICATIONS." ACTUALITĂŢI ŞI PERSPECTIVE ÎN DOMENIUL MAŞINILOR ELECTRICE (ELECTRIC MACHINES, MATERIALS AND DRIVES - PRESENT AND TRENDS) 2021, no. 1 (2021): 1–6. http://dx.doi.org/10.36801/apme.2021.1.12.

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The paper presents the vibrational behaviour of a twin-screw compressor at various functioning regimes. The speed is varied by means of a 250 kW electric driving motor, via a frequency converter. The compressor can supply pressurized air up to ~16 bar into a buffer tank. The air is used for testing various equipment on test bench, such as expanders, pneumatic starters for gas turbine engines, or other compressors and blowers used for compressing air starting from a pressure higher than the atmospheric pressure. Like all other industrial equipment, compressors experience inherent vibrations in

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Song, Hyunwook. "Inelastic Electron Tunneling Spectroscopy of Aryl Alkane Molecular Junction Devices with Graphene Electrodes." Crystals 15, no. 5 (2025): 433. https://doi.org/10.3390/cryst15050433.

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We present a comprehensive vibrational spectroscopic analysis of vertical molecular junction devices constructed using single-layer graphene electrodes separated by an aryl alkane monolayer. In this work, inelastic electron tunneling spectroscopy (IETS) is employed to probe molecular vibrations within the junction, providing an in situ fingerprint of the molecules. Graphene has emerged as a promising electrode material for molecular electronics due to its atomically thin, mechanically robust nature and ability to form stable contacts. However, prior to this study, the vibrational spectra of mo

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Naik, V. M., and S. Krimm. "Vibrational analysis of the structure of gramicidin A. II. Vibrational spectra." Biophysical Journal 49, no. 6 (1986): 1147–54. http://dx.doi.org/10.1016/s0006-3495(86)83743-2.

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Ivanov, A. Yu, S. G. Stepanian, V. A. Karachevtsev, and L. Adamovicz. "Tautomers of 6-thiopurine in low-temperature Ar matrices: FTIR spectroscopy analysis and quantum mechanical calculations." Low Temperature Physics 48, no. 4 (2022): 301–10. http://dx.doi.org/10.1063/10.0009734.

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The structures and vibrational spectra of 6-thiopurine (6TP) molecules in an isolated state were studied by the spectroscopic and computational methods. FTIR spectra of 6TP molecules isolated in low-temperature Ar matrices (at 11 K) were obtained in the infrared range 3800–200 cm–1. The optimized structures of tautomers, model clusters and the population of tautomers were estimated by the DFT, MP2 and CCSD(T) methods. The vibrational spectra were calculated by the DFT/B3LYP method with different basis sets [6–311++G(df,pd), aug-cc-pVDZ, aug-cc-pVTZ] and the MP2/aug-cc-pVDZ/anharmonic method. I

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Clasp, Trocia N., Scott W. Reeve, and Hideya Koizumi. "Vibrational band assignment of 2-ethyl-1-hexanol." Journal of Theoretical and Computational Chemistry 16, no. 03 (2017): 1750023. http://dx.doi.org/10.1142/s0219633617500237.

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The vibrational structure of 2-ethyl-1-hexanol is of great interest because of its industrial and military applications. However, detailed spectral analysis is challenging due to its flexibility. This paper reports a detailed analysis of the gas and liquid phase vibrational spectra of 2-ethyl-1-hexanol using the Fourier transform infrared spectroscopy and Raman experimental data. By performing a detailed exploration of the conformational space in this work, the theoretical spectra reproduced almost all experimental details observed, and assigned internal valence coordinates to all of the exper

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