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Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 07/2014, Volume 128, pp. 701 - 710
[Display omitted] •MESP, NLO optical properties have been calculated.•Electronic absorption spectra has been calculated by using CIS-DFT method.•GIAO 1H and... 
NLO | MTHN | UV–VIS | Vibrational spectra | PES | UV-VIS | VIBRATIONAL SPECTRAL-ANALYSIS | ACID | AB-INITIO | CHEMICAL-SHIFT | RAMAN | DFT | SHIFT INTERACTION TENSORS | SPECTROSCOPY | DIPOLAR | ASSIGNMENTS | Analysis | Nuclear magnetic resonance
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 09/2014, Volume 130, pp. 502 - 515
[Display omitted] •Ab initio and DFT calculation are compared.•HOMO and LUMO analysis has been done.•1H and 13C chemical shift calculations have been... 
3MC | NMR | HOMO LUMO | Vibrational spectra | DHC | SPECTROSCOPY | MOLECULAR-STRUCTURE | FT-RAMAN | AB-INITIO | CRYSTAL | VIBRATIONAL-SPECTRA | Investigations | Resveratrol
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 07/2014, Volume 128, pp. 527 - 539
The objectives were to reproduce the molecular geometry, investigate the energetic behaviour (UV–VIS), reactive sites, delocalization of electron density,... 
HOMO | LUMO | FT-IR | 6-Methyl-2-chromenone (6M2C) | FT-Raman | LSDA | AB-INITIO CALCULATIONS | STATE | FORCE-FIELDS | COUMARINS | MODES | DFT | SPECTROSCOPY | ATOMS | ASSIGNMENTS | Nuclear magnetic resonance spectroscopy | Hydrogen | Optical properties | Analysis | Investigations
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 2012, Volume 86, pp. 205 - 213
[Display omitted] ► HOMO and LUMO energy gap explains the eventual charge transfer within the molecule. ► The thermodynamic non-linear optical, first-order... 
HOMO | LUMO | FT-IR | DFT | FT-Raman | 4-Chloro-2-(trifluoromethyl) aniline | FT-RAMAN SPECTRA | MOLECULAR-STRUCTURE | FORCE-FIELDS | NONLINEAR-OPTICAL CHROMOPHORE | HARTREE-FOCK | THEORETICAL AB-INITIO | SPECTROSCOPY | ASSIGNMENT | DENSITY-FUNCTIONAL THEORY | NORMAL-COORDINATE ANALYSIS | Aniline
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 06/2012, Volume 91, pp. 402 - 410
Molecular structure and vibrational frequencies of 2-amino-5-nitropyrimidine (2A5NP) have been investigated by density functional theory (DFT) calculations... 
HOMO | LUMO | FT-IR | DFT | FT-Raman | 2A5NP | FT-RAMAN SPECTRA | PYRIMIDINES | REACTIVITY | FORCE-FIELDS | VIBRATIONAL ANALYSIS | SPECTROSCOPY | ELECTRONEGATIVITY | BASIS-SETS | NORMAL-COORDINATE ANALYSIS | DENSITY-FUNCTIONAL THEORY | Specific gravity | Optical properties
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 07/2014, Volume 128, pp. 740 - 747
[Display omitted] •The calculated vibrational values are in good agreement when they are compared with IR and Raman experimental data.•Amine–imine tautomerism... 
NBO | Tautomers | Vibrational spectra | HOMO–LUMO | HOMO-LUMO | NMR | ACID | SPECTROSCOPY | MOLECULAR-STRUCTURE | FTIR | X-RAY-DIFFRACTION | RAMAN | DFT CALCULATIONS | Specific gravity
Journal Article
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 10/2014, Volume 131, pp. 636 - 646
NBO study reveals that the lone pair orbital participates in electron donation to stabilize the molecule. Natural bond orbital analysis of the molecule... 
HOMO | LUMO | FT-IR | 1,5-Dimethyl napthalene | DFT | FT-Raman | POLYCYCLIC AROMATIC-HYDROCARBONS | AB-INITIO CALCULATIONS | VIBRATIONAL-SPECTRA | FORCE-FIELDS | HARTREE-FOCK | INFRARED-SPECTRA | SPECTROSCOPY | NAPHTHALENE | ABSORPTION | DIESEL FUELS | PARTICULATE MATTER
Journal Article
PloS one, ISSN 1932-6203, 2019, Volume 14, Issue 11, p. e0224885
Journal Article
Journal of Cereal Science, ISSN 0733-5210, 11/2019, Volume 90, p. 102850
Sorghum is a major food crop in the semi-arid tropics of Africa and Asia. Enhancing the grain iron (Fe) and zinc (Zn) concentration in sorghum using genetic... 
Biofortification | QTL | Sorghum | Iron and zinc | RIL | Candidate genes | FOOD SCIENCE & TECHNOLOGY | IRON | ZINC | RICE
Journal Article
Rice, ISSN 1939-8425, 12/2017, Volume 10, Issue 1, pp. 1 - 12
Increased water and labour scarcity in major rice growing areas warrants a shift towards direct seeded rice cultivation under which management of weeds is a... 
Life Sciences | Plant Breeding/Biotechnology | Herbicide tolerance | AHAS | Agriculture | Imazethapyr | Plant Sciences | EMS Mutagenesis | Plant Genetics & Genomics | Plant Ecology | Rice | MYRISTOYLATION | ACETOLACTATE SYNTHASE | AGRONOMY | CROPS | RESISTANCE | WEED MANAGEMENT | Genetic research | Analysis | Genetic aspects
Journal Article
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 09/2014, Volume 130, p. 502
A complete vibrational analysis of 3,4-dihydrocoumarin and 3-methylcoumarin have been performed according to SQM force field method based on ab initio and DFT... 
Vibration | Molecular Conformation | Coumarins - chemistry | Spectroscopy, Fourier Transform Infrared | Static Electricity | Carbon - chemistry | Algorithms | Spectrophotometry, Infrared | Oxygen - chemistry | Spectrum Analysis, Raman | Software | Spectrophotometry | Electrons
Journal Article
Journal of Chemical and Pharmaceutical Sciences, ISSN 0974-2115, 01/2016, Volume 9, Issue 1, pp. 327 - 330
Journal Article
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 07/2014, Volume 128, p. 740
The FT-IR and FT-Raman spectra of 6-amino-1-methylpurine (AMP) have been recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1) respectively. The optimized... 
Purines - chemistry | Models, Chemical | Models, Molecular | Spectroscopy, Fourier Transform Infrared - methods | Spectrum Analysis, Raman - methods
Journal Article
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 07/2014, Volume 128, p. 701
The detailed HF and B3LYP/6-311++G(d,p) comparative studies on the complete FT-IR and FT-Raman spectra of 6-methoxy-1,2,3,4-tetrahydronaphthalene [MTHN] have... 
Magnetic Resonance Spectroscopy - methods | Spectrophotometry, Ultraviolet - methods | Tetrahydronaphthalenes - chemistry | Models, Molecular | Molecular Structure | Spectrum Analysis, Raman - methods
Journal Article
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 07/2014, Volume 128, p. 527
The Fourier-transform infrared and FT-Raman spectra of 6-methyl-2-chromenone (6M2C) was recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1) respectively.... 
Benzopyrans - chemistry | Magnetic Resonance Spectroscopy - methods | Models, Molecular | Molecular Structure
Journal Article
Journal of Electroconvulsive Therapy, ISSN 1095-0680, 06/2016, Volume 32, Issue 2, pp. 139 - 139
A significant proportion of patients with obsessive-compulsive disorder (OCD) fail to improve with standard medication and cognitive behavior therapy.... 
Journal Article
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 06/2012, Volume 91, p. 402
FTIR and FT Raman spectra of 2-amino-5-nitropyrimidine (2A5NP) are recorded in the region 4000-400 cm(-1) and 3500-0 cm(-1), respectively. Molecular structure... 
Amines - chemistry | Quantum Theory | Models, Molecular | Spectrum Analysis, Raman | Spectroscopy, Fourier Transform Infrared | Pyrimidines - chemistry
Journal Article
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 10/2014, Volume 131, p. 636
The Fourier-transform infrared and FT-Raman spectra of 1,5-Dimethyl Napthalene (15DMN) was recorded in the region 4000-400cm(-1) and 3500-50cm(-1)... 
Naphthalenes - chemistry | Quantum Theory | Molecular Conformation | Models, Molecular | Spectrum Analysis, Raman | Methylation | Spectroscopy, Fourier Transform Infrared
Journal Article
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