Exploring the molecular spectroscopic and electronic characterization of nanocrystalline Metal-free phthalocyanine: a DFT investigation
The molecular structure optimization and harmonic vibrational frequencies of
nanocrystalline metal-free phthalocyanine were investigated using the density functional …
nanocrystalline metal-free phthalocyanine were investigated using the density functional …
Nonlinear optical (NLO) response of boron phosphide nanosheet by alkali metals do**: A DFT study
M Rashid, J Yaqoob, N Khalil, R Jamil, MU Khan… - Materials Science in …, 2022 - Elsevier
Nonlinear optical (NLO) materials have earned popularity in the research community due to
their widespread uses. For the first time, boron phosphide (BP) nanosheets doped with alkali …
their widespread uses. For the first time, boron phosphide (BP) nanosheets doped with alkali …
Crystallographic (X-rays), Spectroscopic (FT-IR, FT-Raman, NMR), electronic (NBO, FMOs) and NLO analyses for Zidovudine (ZDV); correlated experimental and …
MAM El-Mansy, D Thanmayalaxmi, A Suvitha… - Optical and Quantum …, 2023 - Springer
For ZDV crystal, a comparative theoretical & experimental XRD, FT (IR&Raman),(1H&13C)
NMR analyses are briefly discussed. All computations performed by famed B3LYP@ 6 …
NMR analyses are briefly discussed. All computations performed by famed B3LYP@ 6 …
DFT and QSAR study of Catechol-O-methyltransferase (COMT) as inhibitors for Parkinson's disease treatment
Parkinson's disease is characterized by a lack of the neurotransmitter or cell-signaling
molecule dopamine. Levodopa is a well-known drug for Parkinson's disease since it induces …
molecule dopamine. Levodopa is a well-known drug for Parkinson's disease since it induces …
Computational, experimental investigations on effect of phosphoric acid to enhance the linear and nonlinear optical properties of hexamine p-nitrophenol crystal
Phosphoric acid influenced the crystal structure of hexamine p-nitrophenol and their physico-
chemical properties. Supermolecular assembly of hexamine, p-nitrophenol, phosphoric acid …
chemical properties. Supermolecular assembly of hexamine, p-nitrophenol, phosphoric acid …
[PDF][PDF] First-Principles DFT Study of the Molecular Structure, Spectroscopic Analysis, Electronic Structures and Thermodynamic Properties of Ascorbic Acid
PG Magar, R Uprety, KB Rai - Himalayan Physics, 2024 - researchgate.net
We comprehensively analyzed ascorbic acid using density functional theory at B3LYP/6-
311G (d, p) level of theory. Vibrational analysis revealed various modes, including CC and …
311G (d, p) level of theory. Vibrational analysis revealed various modes, including CC and …
[PDF][PDF] NLO ACTIVITY AND COMPUTATIONAL DISCUSSION OF HALOGEN-SUBSTITUTED CHALCONE DERIVATIVES
VS Vadivoo, R Balachander, P Vijaya… - Rasayan Journal of …, 2023 - rasayanjournal.co.in
The four halogen-substituted chalcones 1–4 have been synthesized and analyzed to FT-
Infrared, UV-Visible, GC-MS spectrometer, and 1D NMR (1H and 13C) spectroscopy …
Infrared, UV-Visible, GC-MS spectrometer, and 1D NMR (1H and 13C) spectroscopy …
[PDF][PDF] Exploring the Crystal, FT-IR, Optical, and NLO Properties of 3, 4-Dichloro-6-Ehtyl-6H-Pyrano [3, 2-c] Quinoline-2, 5-Dione (DCPQ)
AR Suvitha, MAM El-Mansy - 2022 - researchgate.net
Theoretical calculations are fulfilled via DFT_B3PW91_SDD for DCPQ molecule. The
experimental IR spectrum is scanned in the range 500–4000 cm− 1 and compared with …
experimental IR spectrum is scanned in the range 500–4000 cm− 1 and compared with …