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Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 12/2013, Volume 116, pp. 622 - 634
[Display omitted] •Molecular structure of mesitylene was investigated.•The FT-IR and Raman spectra of mesitylene were compared with calculated spectra... 
DFT and HF | Mesitylene | FT-IR | NMR | Raman | HOMO–LUMO | HOMO-LUMO | CONSTANTS | AB-INITIO | TOLUENE | IMPLEMENTATION | CRYSTAL | VIBRATIONAL-SPECTRA | FORCE-FIELDS | BENZENE DERIVATIVES | SPECTROSCOPY | FREQUENCY | DENSITY-FUNCTIONAL THEORY | Analysis | Investigations | Nuclear magnetic resonance
Journal Article
Optik (Stuttgart), ISSN 0030-4026, 2019, Volume 182, pp. 1211 - 1227
[Display omitted] In this work, FT-IR, FT-Raman and UV–vis spectra of 1 Phenyl Isatin (1PHISA... 
NLO | FT-IR | DFT | FT-Raman | Molecular docking | FIELD | AB-INITIO | OPTICS | FORCE-CONSTANTS | FUKUI FUNCTION
Journal Article
The Astrophysical Journal, ISSN 0004-637X, 05/2008, Volume 678, Issue 1, pp. 309 - 315
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 04/2017, Volume 121, Issue 14, pp. 3099 - 3110
Ionic liquids are a fertile and active area of research, in part, due to the unique properties these solvents offer over traditional molecular solvents.... 
CHEMISTRY, PHYSICAL | MODES | INFRARED-SPECTROSCOPY | OPTICAL-CONSTANTS | TFSI | CATIONS
Journal Article
Romanian Journal of Physics, ISSN 1221-146X, 2013, Volume 58, Issue 3-4, pp. 305 - 317
The experimental and theoretical study on the structure and vibrations of 2-Chloro-5-Nitrobenzyl Alcohol (2C5NBA) are presented. The Fourier transform infrared... 
FT-IR | DFT | HOMO LUMO | Vibrational analysis | 2-chloro-5-nitrobenzyl alcohol | FT-Raman | BENZALDEHYDE | CONSTANTS | PHYSICS, MULTIDISCIPLINARY | INDUCED AGGREGATION | BENZYL ALCOHOL
Journal Article
Indian Journal of Pure and Applied Physics, ISSN 0019-5596, 02/2010, Volume 48, Issue 2, pp. 85 - 94
FT-IR spectrum of 2-chloro-6-methyl benzonitrile in the region 400-4000 cm(-1) has been recorded in KBr pellet technique with a Bruker IFS-66 Fourier transform spectrometer... 
FT-Raman spectra | FT-IR | Ab-initio calculations | BROMOBENZENE DERIVATIVES | SUBSTITUTED BENZONITRILES | PHYSICS, MULTIDISCIPLINARY | N-(2-CYANOPHENYL)CHLOROMETHANIMIDOYL CHLORIDE | VIBRATIONAL-SPECTRA | FORCE-CONSTANTS | INTENSITY PARAMETERS | URGE URINARY-INCONTINENCE | DENSITY-FUNCTIONAL THEORY | NORMAL-COORDINATE ANALYSIS | THERMODYNAMIC FUNCTIONS
Journal Article
Indian Journal of Pure and Applied Physics, ISSN 0019-5596, 01/2012, Volume 50, Issue 1, pp. 19 - 25
The liquid phase FT-IR and FT-Raman spectra of 2-chlorophenylisothiocyanate (CPIC) have been recorded in the region 4000-400 cm... 
CPIC | DFT calculation | FT-IR | Vibrational assignments | FT-Raman spectra | Mulliken charges | CONSTANTS | PHYSICS, MULTIDISCIPLINARY | MOLECULAR-STRUCTURE | AB-INITIO CALCULATIONS | FORCE-FIELDS | MODES | DENSITY-FUNCTIONAL THEORY | SPECTRA | ASSIGNMENTS
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 07/2012, Volume 93, pp. 33 - 46
[Display omitted] ► Spectroscopic properties of the molecule were examined by FT-IR, FT-Raman, NMR and UV techniques and DFT/B3LYP... 
DFT | Hyperpolarizability | Vibrational spectra | NMR and UV spectra | 4-Chloro-3,5-dinitrobenzoic acid | NBO analysis | VIBRATIONAL-SPECTRA | DFT CALCULATIONS | FORCE-CONSTANTS | FOCK | SPECTROSCOPY | DENSITY-FUNCTIONAL THEORY | AB-INITIO HF | ASSIGNMENTS
Journal Article
Philosophical Magazine, ISSN 1478-6435, 09/2009, Volume 89, Issue 26, pp. 2213 - 2224
Journal Article
Chemical Geology, ISSN 0009-2541, 10/2015, Volume 413, pp. 107 - 118
We explore the applicability of on-line flow-through time-resolved analysis (FT-TRA) to measure mineral dissolution rates, determine dissolution rate parameters... 
Stoichiometry | Dissolution rate | Leached layer | Mineral dissolution | Forsterite | Exfoliation | Flow-through dissolution | MECHANISM | CO2 | REACTIVITY | GEOCHEMISTRY & GEOPHYSICS | RATES | SILICATES | 25-DEGREES-C | TEMPERATURE | CARBON SEQUESTRATION | OLIVINE | Transits | Reactors | On-line systems | Constants | Minerals | Dissolution | Eluents
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 11/2012, Volume 97, pp. 728 - 736
[Display omitted] ► Vibrational spectra of 3-cyano-4-methylcoumarin. ► The vibrational frequencies are calculated using density functional theory. ► The... 
3-Cyano-4-methylcoumarin | FT-IR | DFT | FT-Raman | UV–Vis spectra | UV-Vis spectra | CONSTANTS | DYES | VIBRATIONAL ASSIGNMENTS | MOLVIB | AB-INITIO CALCULATIONS | FORCE-FIELDS | MOLECULAR GEOMETRIES | COUMARINS | DENSITY | SPECTROSCOPY | DERIVATIVES
Journal Article
Journal of photopolymer science and technology, ISSN 0914-9244, 2016, Volume 29, Issue 1, pp. 133 - 137
In this study, the photopolymerization kinetics of bifunctional acrylic monomers having different chain lengths, such as 1,4-bis(acryloyloxy)butane,... 
photopolymerization | free radical polymerization | kinetics | FTIR | Free radical polymerization | Kinetics | Photopolymerization | POLYMER SCIENCE | FREE-RADICAL PHOTOPOLYMERIZATION | CONSTANTS | OXYGEN INHIBITION | DIFFUSION | MULTI(METH)ACRYLATE MONOMERS | MODEL
Journal Article
Indian Journal of Pure and Applied Physics, ISSN 0019-5596, 10/2008, Volume 46, Issue 10, pp. 698 - 701
Normal coordinate calculations of 2-chloro-1,3-dibromo-5-fluorobenzene have been carried out using Wilson's FG matrix mechanism on the basis of General Valence... 
Normal coordinate analysis | Chloro-bromo-fluorobenzene | FTIR | FT- Raman spectra | Potential energy distribution | FT-Raman spectra | PHYSICS, MULTIDISCIPLINARY | 5-FLUORO | 5-CHLORO | NORMAL-COORDINATE ANALYSIS | VIBRATIONAL-SPECTRA | FORCE-CONSTANTS
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 03/2013, Volume 1035, pp. 145 - 156
► Spectroscopic properties of DMBA and MMBA were examined by FT-IR, FT-Raman and NMR techniques by DFT method... 
NMR | Frontier molecular orbitals | Vibrational analysis | FT-Raman | Hyperpolarizability | FTIR | FREQUENCIES | FIELDS | FLUOROBENZALDEHYDE | MOLECULAR-STRUCTURE | AB-INITIO | MOLVIB | CHEMISTRY, PHYSICAL | VIBRATIONAL-SPECTRA | FORCE-CONSTANTS | ASSIGNMENT | DENSITY-FUNCTIONAL THEORY
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 12/2012, Volume 98, pp. 229 - 239
Journal Article
Propellants, Explosives, Pyrotechnics, ISSN 0721-3115, 04/2017, Volume 42, Issue 4, pp. 410 - 416
...‐terminated polybutadiene (HTPB) based liner were studied by in‐situ diffuse reflection FT‐IR spectroscopy. During the curing process, the content... 
Interfaces | In-situ characterization | NEPE propellant | Cure kinetics | Microscopic FT-IR | MIGRATION | ENGINEERING, CHEMICAL | PLASTICIZER | DIFFUSION | MICROSPECTROSCOPY | CHEMISTRY, APPLIED | DETERRENTS | Propellants | Rate constants | Nitrate esters | Curing | Mathematical models | Reflection | Bonding | Liners
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 2011, Volume 985, Issue 2, pp. 148 - 156
In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of 2-amino-4-chlorobenzonitrile (2A4CBN). The FT-IR (400–4000 cm −1... 
FT-IR and FT-Raman | 2-Amino-4-chlorobenzonitrile | NBO | TD-DFT | HOMO–LUMO | HOMO-LUMO | FIELDS | SUBSTITUTED BENZONITRILES | TRANSFERABILITY | AB-INITIO CALCULATIONS | CHEMISTRY, PHYSICAL | FORCE-CONSTANTS | INTRAMOLECULAR CHARGE-TRANSFER | NORMAL-COORDINATE ANALYSIS | DENSITY-FUNCTIONAL THEORY | DERIVATIVES | LASER RAMAN | Molecular structure | Infrared | Mathematical analysis | Density functional theory | Complement | Spectra | Density | Bonding | Vibrational spectra
Journal Article
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