Relevant bibliographies by topics / Calculation of spectra using DFT method for the crystal

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Academic literature on the topic 'Calculation of spectra using DFT method for the crystal'

Author: Grafiati
Published: 24 April 2022
Last updated: 30 July 2025

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Journal articles on the topic "Calculation of spectra using DFT method for the crystal"

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Zhang, Ziming, Qiang Cai, Jiadan Xue, Jianyuan Qin, Jianjun Liu, and Yong Du. "Co-Crystal Formation of Antibiotic Nitrofurantoin Drug and Melamine Co-Former Based on a Vibrational Spectroscopic Study." Pharmaceutics 11, no. 2 (2019): 56. http://dx.doi.org/10.3390/pharmaceutics11020056.

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The co-crystallization of active pharmaceutical ingredients (APIs) has received increasing attention due to the modulation of the relative physicochemical properties of APIs such as low solubility, weak permeability and relatively inferior oral bioavailability. Crystal engineering plays a decisive role in the systematic design and synthesis of co-crystals by means of exerting control on the inter-molecular interactions. The characterization and detection of such co-crystal formations plays an essential role in the field of pharmaceutical research and development. In this work, nitrofurantoin (
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Śmiszek-Lindert, Wioleta, Anna Michta, Aleksandra Tyl, Grzegorz Małecki, Elżbieta Chełmecka, and Sławomir Maślanka. "X-ray, Hirshfeld surface analysis, spectroscopic and DFT studies of polycyclic aromatic hydrocarbons: Fluoranthene and acenaphthene." Journal of the Serbian Chemical Society 80, no. 12 (2015): 1489–504. http://dx.doi.org/10.2298/jsc150304060s.

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The X-ray structure, theoretical calculation, Hirshfeld surfaces analysis, IR and Raman spectra of fluoranthene and acenaphthene were reported. Acenaphthene crystallizes in the orthorhombic crystal system and space group P21ma, with crystal parameters a = 7.2053 (9) ?, b = 13.9800 (15) ?, c = 8.2638 (8) ?, Z = 4 and V = 832.41 (16) ?3. In turn, the grown crystals of fluoranthene are in monoclinic system with space group P21/n. The unit cell parameters are a = 18.3490 (2) ?, b = 6.2273 (5) ?, c = 19.8610 (2) ?, ? = 109.787 (13)?, Z = 8 and unit cell volume is 2135.50 (4) ?3. Theoretical calcula
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Ho, Sin Hang, Stacey Smith, Jeremy Johnson, and David Michaelis. "Discovering nonlinear optical crystals and predicting their THz spectra through data mining and DFT calculations." Structural Dynamics 12, no. 2_Supplement (2025): A237. https://doi.org/10.1063/4.0000543.

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Crystalline materials have a variety of applications ranging from catalysis to semiconductors. One interesting and emerging application is nonlinear optics. When nonlinear optical (NLO) crystals are irradiated, the nonlinear responses of the crystals to the oscillating electric field produces light with a different frequency than the incident radiation. Using different NLO crystals, any frequency of light can be generated. For this reason, NLO crystals are in increasing demand for many photonic applications, such as the generation of terahertz radiation (THz) to investigate and utilize the vib
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Houache, Omar ElFarouk, Farida Allal, and Messouda Bouziani. "Cocrystal of captopril, synthesis, solid-state characterization and DFT calculation." STUDIES IN ENGINEERING AND EXACT SCIENCES 5, no. 3 (2024): e12635. https://doi.org/10.54021/seesv5n3-053.

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The physicochemical characteristics of active pharmaceutical ingredients (APIs) are improved by cocrystal formation. This study investigates the co-crystallization of captopril (CAP) with L-proline (PRO) using the liquid-assisted grinding synthesis method. Solid-state behavior is analyzed through differential scanning calorimetry (DSC), X-ray powder diffraction (XRD), Fourier-transform infrared (FTIR), and Scanning electron microscopy (SEM). DSC analysis showed distinct melting temperatures for CAP (105.27°C) and PRO (223.066°C). In the CAP-PRO system, two eutectics were observed: one at x1 =
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Sarojini, K., H. Krishnan, Charles C. Kanagam, and S. Muthu. "Molecular Structure, Vibrational Spectroscopy and Homo, Lumo Studies of 4-methyl-N-(2-methylphenyl) Benzene Sulfonamide Using DFT Method." Advanced Materials Research 665 (February 2013): 101–11. http://dx.doi.org/10.4028/www.scientific.net/amr.665.101.

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The sulfonamide compound, 4-methyl-N-(2-methylphenyl) benzene sulfonamide has been synthesized and characterized by FTIR, NMR, UV-Vis, single crystal X-ray diffraction and thermal analysis. Density functional (DFT) calculations have been carried out for the title compound by performing DFT level of theory using B3LYP/6-31G (d,p) basis set. The calculated results show that the predicted geometry can well reproduce the structural parameters. Predicted vibrational frequencies have been assigned and compared with the experimental IR spectra and they support each other. In addition, atomic charges,
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Kendrick, John, and Andrew D. Burnett. "Exploring the Reliability of DFT Calculations of the Infrared and Terahertz Spectra of Sodium Peroxodisulfate." Journal of Infrared, Millimeter, and Terahertz Waves 41, no. 4 (2019): 382–413. http://dx.doi.org/10.1007/s10762-019-00643-8.

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AbstractA number of DFT programs with various combinations of pseudo-potentials and van der Waals’ dispersive corrections have been used to optimize the structure of sodium peroxodisulfate, Na2(SO4)2, and to calculate the infrared, attenuated total reflectance and terahertz absorption spectra of the powdered crystal. Comparison of the results from the different methods highlights the problems of calculating the absorption spectrum reliably. In particular the low frequency phonon modes are especially sensitive to the choice of grids to represent the wavefunction or the charge distribution, k-po
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Thangarasu, Subramanian, Vadivel Siva, Shunmuganarayanan Athimoolam, and Sultan Asath Bahadur. "Synthesis, Spectroscopic Studies, Antimicrobial Activity and Computational Calculations on 3-Nitroanilinium Dihydrogen Phosphate." Asian Journal of Chemistry 33, no. 5 (2021): 1099–106. http://dx.doi.org/10.14233/ajchem.2021.23086.

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3-Nitroanilinium dihydrogen phosphate (3NADP) has been synthesized and crystallized successfully using the method of solvent evaporation solution growth. The molecular structure has been optimized and geometrical parameters of 3NADP also have been analyzed using B3LYP function with density functional theory (DFT) and Hartree-Fock (HF) methods with a 6-311++G(d,p) basis set. The comparison between computed vibrational spectra and experimental result shows an appreciable agreement. The thermal stability of 3NADP crystal was analyzed using TG/DTA and the melting point was identified at 209 ºC. Th
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Rajasekar, L., T. M. Ahamed Hussain, and B. N. Sivasankar. "Computational, Spectral and Structural Studies of New Hydrazinium Hydrogen Phthalate Monohydrate Salt." Asian Journal of Chemistry 34, no. 8 (2022): 2133–40. http://dx.doi.org/10.14233/ajchem.2022.23859.

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Pure single crystals of Lewis acid-base salt, hydrazinium hydrogen phthalate monohydrate (HHPMH) has been synthesized, crystallized and isolated as a single crystal by slow evaporation method at room temperature (22 ºC). Analysis of analytical, spectral, thermal and structural data confirmed the salt formation in aqueous medium. The analytical data is in favour of the proposed composition HOOC-C6H4COO N2H5·H2O. The compound crystallized in a monoclinic crystal system and P21/C space group with cell parameters, a = 15.409(3) Å, b = 10.292(2) Å and c = 6.7087(12) Å. Though strong intramolecular
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Pulido, Ruth, Nelson Naveas, Raúl J. Martin-Palma, et al. "Phonon Structure, Infra-Red and Raman Spectra of Li2MnO3 by First-Principles Calculations." Materials 15, no. 18 (2022): 6237. http://dx.doi.org/10.3390/ma15186237.

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The layer-structured monoclinic Li2MnO3 is a key material, mainly due to its role in Li-ion batteries and as a precursor for adsorbent used in lithium recovery from aqueous solutions. In the present work, we used first-principles calculations based on density functional theory (DFT) to study the crystal structure, optical phonon frequencies, infra-red (IR), and Raman active modes and compared the results with experimental data. First, Li2MnO3 powder was synthesized by the hydrothermal method and successively characterized by XRD, TEM, FTIR, and Raman spectroscopy. Secondly, by using Local Dens
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Shi, Jian-Chao, Dan Zhao, Zhao Ma, Rui-Juan Zhang, Ya-Li Xue, and Bao-Zhong Liu. "A new disodium hafnium borate Na2Hf(BO3)2: synthesis, crystal structure, DFT calculations and luminescent properties." Zeitschrift für Kristallographie - Crystalline Materials 233, no. 11 (2018): 753–60. http://dx.doi.org/10.1515/zkri-2017-2148.

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Abstract A ternary borate Na2Hf(BO3)2 has been prepared using a high temperature molten salt method and structurally determined by single crystal X-ray diffraction analysis. It crystallizes in dolomite-type structure with trigonal space group R3̅, and features a layer structure containing [Hf(BO3)2] layers and Na atom layers perpendicular to the c-axis. Band structure calculation using the density functional theory (DFT) method indicates that Na2Hf(BO3)2 has an indirect bond gap of about 4.76 eV. The photoluminescence excitation and emission spectra, decay curve, and the color coordinates of N
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Book chapters on the topic "Calculation of spectra using DFT method for the crystal"

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Nakatani, Naoki, Jia-Jia Zheng, and Shigeyoshi Sakaki. "Approach of Electronic Structure Calculations to Crystal." In The Materials Research Society Series. Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-99-0260-6_11.

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AbstractNowadays, the importance of molecular crystals and solids with regular structures is increasing in both basic chemistry and applied fields. However, theoretical studies of those systems based on electronic structure theories have been limited. Although density functional theory (DFT) calculations using generalized gradient approximation type functional under periodic boundary condition is effective for such theoretical studies, we need some improvements for calculating the dispersion interaction and the excited state of crystals. Accordingly, in this chapter, two methods for calculatin
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Hughes, Leslie P., Patrick M. J. Szell, Helen Blade, and Steven P. Brown. "NMR Crystallography in Pharmaceutical Development." In Magnetic Resonance and its Applications in Drug Formulation and Delivery. Royal Society of Chemistry, 2024. http://dx.doi.org/10.1039/9781788019996-00179.

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NMR crystallography is the combined use of experimental solid-state nuclear magnetic resonance (NMR) with density-functional theory (DFT) calculation of NMR parameters for a structure, as obtained, for example, by complementary diffraction or crystal structure prediction (CSP) approaches. We give an overview of how NMR crystallography can be applied to active pharmaceutical ingredients (APIs) and their formulations, including considering polymorphism, solvates and hydrates, salt and co-crystal formation, and amorphous dispersions. Specifically, the use of the gauge-including projector augmente
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Hughes, L. P., P. M. J. Szell, H. Blade, and S. P. Brown. "NMR Crystallography in Pharmaceutical Development." In Modern NMR Crystallography. Royal Society of Chemistry, 2025. https://doi.org/10.1039/9781837673179-00413.

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NMR crystallography is the combined use of experimental solid-state nuclear magnetic resonance (NMR) with density-functional theory (DFT) calculation of NMR parameters for a structure, as obtained, for example, by complementary diffraction or crystal structure prediction (CSP) approaches. We give an overview of how NMR crystallography can be applied to active pharmaceutical ingredients (APIs) and their formulations, including considering polymorphism, solvates and hydrates, salt and co-crystal formation, and amorphous dispersions. Specifically, the use of the gauge-including projector augmente
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Elegbeleye, Ife, Edwin Mapasha, Eric Maluta, and Regina Maphanga. "Perspective Chapter: An Overview of Titanium Dioxide, Uses, Applications and DFT Study of the Optoelectronic Properties of TiO2 Brookite Clusters." In Titanium Dioxide - Uses, Applications, and Advances [Working Title]. IntechOpen, 2025. https://doi.org/10.5772/intechopen.1007568.

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Titanium dioxide (TiO2) also known as titania belongs to the class of transitions metal oxides. Titanium dioxide has become a metal oxide of fascinating significance in the research sphere due to its numerous environmental and industrial applications. This chapter presents an overview of the physical, crystal, structural and semiconductor properties of TiO2 while delving into direct and indirect band gaps, fermi levels in semiconductors, density of states and carrier concentration. The environmental, pharmaceutical, deodorization, photovoltaic and water purification applications of TiO2 were a
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