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Zeitschriftenartikel zum Thema „DFT approach“

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Veröffentlicht am 18. Mai 2024

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1

Hassan, Thowayeb H., Amany E. Salem und Mahmoud I. Saleh. „Digital-Free Tourism Holiday as a New Approach for Tourism Well-Being: Tourists’ Attributional Approach“. International Journal of Environmental Research and Public Health 19, Nr. 10 (14.05.2022): 5974. http://dx.doi.org/10.3390/ijerph19105974.

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Digital-free tourism (DFT) has recently attracted tourism service providers’ attention for its benefits in terms of enhancing tourists’ experiences and well-being at destinations. DFT refers to tourists who are likely to voluntarily avoid digital devices and the Internet on holiday, or travel to destinations without network signals. DFT has advantages for tourists in increasing well-being, mental health, and social networking during their journeys. DFT also has a benefit for tourism marketers in that they can consider it as a new tourism approach. However, there is a lack of studies into tourists’ locus of control (LOC) while experiencing DFT holidays. LOC refers to how individuals assign the responsibility of event outcomes—whether they assign it to themselves (internal LOC) or they say it is beyond their control (external LOC). Therefore, the current study contributes to investigating tourists’ LOC impacts while experiencing DFT holidays. The study relies on semi-structured interviews with millennial tourists who have experienced DFT holidays. The study findings reveal that millennial tourists with an internal LOC (vs. external) are more likely to perceive the DFT advantages (vs. obstacles) during and after the DFT holidays. However, millennial tourists with external LOC incrementally change their attitudes and perceive the DFT holiday benefits through their self-efficacy enhancement. The findings propose managerial strategies for developing effective DFT holidays for millennial tourists regarding their LOC.

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Mathew, Ben, und Daniel G. Saab. „Partial Reset: An Alternative DFT Approach“. VLSI Design 1, Nr. 4 (01.01.1994): 299–311. http://dx.doi.org/10.1155/1994/31646.

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Design for testability (DFT) techniques reduce testing costs at the price of extra hardware. Among the many DFT techniques that have been proposed for this task are full scan, partial scan and hardware reset. In this paper we explore a relatively new DFT method, called partial reset. Reset lines are added to only a subset of the flip-flops and obtain reasonably high coverage. This approach has lower overhead in terms of test application time and hardware area when compared to previous ones. Further enhancement of the controllability is obtained by using multiple reset lines. The configuration of these multiple reset lines is described. This technique has been evaluated on the 1989 ISCAS sequential benchmark circuits and obtained favorable results.

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Turkowski, Volodymyr, Alamgir Kabir, Neha Nayyar und Talat S. Rahman. „A DFT + DMFT approach for nanosystems“. Journal of Physics: Condensed Matter 22, Nr. 46 (04.11.2010): 462202. http://dx.doi.org/10.1088/0953-8984/22/46/462202.

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4

Ju, Xue-Hai, He-Ming Xiao und Li-Tao Chen. „Periodic DFT approach to benzotrifuroxan crystal“. International Journal of Quantum Chemistry 102, Nr. 2 (2005): 224–29. http://dx.doi.org/10.1002/qua.20362.

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5

Wilbraham, Liam, François-Xavier Coudert und Ilaria Ciofini. „Modelling photophysical properties of metal–organic frameworks: a density functional theory based approach“. Physical Chemistry Chemical Physics 18, Nr. 36 (2016): 25176–82. http://dx.doi.org/10.1039/c6cp04056j.

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6

Javid, H., S. A. Aldaghfag, M. K. Butt, S. Mubashir, M. Yaseen, M. Ishfaq, S. Saleem, H. Elhosiny Ali und H. H. Hegazy. „Physical characteristics of LaCrxAl1-xO3: DFT approach“. Journal of Ovonic Research 18, Nr. 4 (Juni 2022): 481–89. http://dx.doi.org/10.15251/jor.2022.184.481.

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"The magnetic, electronic, and optical properties of Cr doped LaAlO3 are examined by Full Potential linearized augmented plane wave (FP-LAPW) method within Density functional theory (DFT). The pure compound (LaAlO3) is doped with different concentrations of chromium (Cr) to examine the doping effects on its characteristics. The calculations of band structure (BS) and density of states show Cr has major contribution while La, Al and O atoms have little involvement in the states near Fermi level. The magnetic features revealed that Cr plays major participation in ferromagnetic nature of LaCrxAl1-xO3. The results of electronic and optical revealed that the compound under study is suitable for spintronics and optoelectronics applications. "

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Khoo, Khoong Hong, und Robert Laskowski. „A perturbative DFT approach for magnetic anisotropy“. Journal of Magnetism and Magnetic Materials 428 (April 2017): 246–49. http://dx.doi.org/10.1016/j.jmmm.2016.12.037.

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8

Ju, Xue-Hai, He-Ming Xiao und Qi-Ying Xia. „A periodic DFT approach to octanitrocubane crystal“. Chemical Physics Letters 382, Nr. 1-2 (November 2003): 12–18. http://dx.doi.org/10.1016/j.cplett.2003.09.144.

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9

Sarkar, U., D. R. Roy, P. K. Chattaraj, R. Parthasarathi, J. Padmanabhan und V. Subramanian. „A conceptual DFT approach towards analysing toxicity“. Journal of Chemical Sciences 117, Nr. 5 (September 2005): 599–612. http://dx.doi.org/10.1007/bf02708367.

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10

Arya, B., P. Sachidanandan und V. M. AnandaKumar. „Structural parameters of amphetamine: A DFT approach“. Research Journal of Chemistry and Environment 28, Nr. 2 (28.12.2023): 86–99. http://dx.doi.org/10.25303/282rjce86099.

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The structural parameters of Amphetamine, a significant psychoactive drug, are investigated experimentally and computationally using spectroscopic and DFT methods. The molecule is subjected to optimization using the B3LYP functional with both 6-311+G (2d,p) and augmented cc-pVTZ basis sets. Resulting values are then compared against published crystal data for validation. Analysis of the Fourier Transform Infrared and Raman spectra is carried out with PED assignments and after scaling, the calculated spectral frequency values are verified with experimental spectra, revealing a favorable match between them. The NMR spectrum of the molecule is obtained using TD-DFT techniques. The quantum theory of atoms in molecules is employed to analyze the electron density distributions. The reactivity of the molecule is predicted using various tools including analysis of the molecular electrostatic potential surface, electron localized function, molecular graph, non-covalent interaction (NCI), Hirshfeld charge, frontier orbital as well as local and global reactivity descriptors. Natural bonding orbital analysis identifies the hybridization, charge transfer and correlation effects. The results of this study could be utilized for the development of novel chemical sensors for drug detection and to predict the correlation between the structure and pharmacological activity of various amphetamine derivatives.

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Wang, Q., und Y. Zempo. „Unified Time Evolution Approach for the Electronic Structure Calculation“. Journal of Physics: Conference Series 2207, Nr. 1 (01.03.2022): 012037. http://dx.doi.org/10.1088/1742-6596/2207/1/012037.

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Abstract In imaginary-time evolution, the same technique, Crank–Nicolson’s method, as for the analysis of real-time evolution is employed. For the verification using the model oscillators such as quantum well, Morse, and harmonic potentials, practical density functional theory (DFT) calculations are performed for hydrogen atoms and molecules. The convergence is confirmed to be faster under appropriate initial and boundary conditions. The results are consistent with the analytical solutions and those of other DFT calculations. Imaginary-time evolution is quite convenient to subsequent real-time real-space time-dependent DFT calculation. Although the operators are different, similar evolution is adopted. This technique is expected to unify into practical electronic state calculations for the self-consistent electronic structure and system’s response due to perturbation because calculations are in the same framework as the time-dependent equation.

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Yasin, Mohd Yusuf. „Simplified approach to DFT computation for nonprogrammable scientific calculators“. BIBECHANA 12 (08.12.2014): 13–19. http://dx.doi.org/10.3126/bibechana.v12i0.11681.

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Fourier analysis is an important tool used as it is or it’s different variants in many fields of sciences and engineering. It’s importance is due to it’s simplicity with which it expands a given function in terms of circular or complex exponents. Further it is quite versatile to handle many functions of practical interest, specifically, the functions with several mathematical disabilities that are hard to be handled with tools like Taylor series. Discrete Fourier Transform (DFT) is a form of Fourier analysis where the discrete function and it’s transform are both of finite length. This processing requires lot many computations. Here in this work a simplified and non programmable calculator based scheme is presented with which one can easily determine the DFT of the given function by feeding in the DFT equation once and a few presses of the calculator keys. DOI: http://dx.doi.org/10.3126/bibechana.v12i0.11681BIBECHANA 12 (2015) 13-19

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Yokoi, Tatsuya, Kosuke Adachi, Sayuri Iwase und Katsuyuki Matsunaga. „Accurate prediction of grain boundary structures and energetics in CdTe: a machine-learning potential approach“. Physical Chemistry Chemical Physics 24, Nr. 3 (2022): 1620–29. http://dx.doi.org/10.1039/d1cp04329c.

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Asinas, J. M., W. Khaiwi, A. Miller und P. Newland. „An Effective Approach for Endocrine Dynamic Function Tests Workflow and Reporting Using Cerner Millennium®“. American Journal of Clinical Pathology 156, Supplement_1 (01.10.2021): S50—S51. http://dx.doi.org/10.1093/ajcp/aqab191.102.

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Abstract Introduction/Objective Endocrine dynamic function testing (DFT), also known as hormone stimulation tests, are indispensable tools in the endocrine practice. Common pitfalls of ineffective testing and misdiagnosis are due to incorrect sample recordings, delay in sample collections and disorganized or confusing result presentation. Clinical and laboratory data deserves careful attention and discrepancies must be reviewed by a clinical biochemist before releasing results for proper patient diagnosis. The main objective of this Cerner DFT project is to design and implement Cerner Millennium applications for effective management and organized result reporting of hospital-wide DFT protocols. Methods/Case Report The DFT Cerner workflow is uniquely designed in-house and known as a pioneer build for Cerner Millenium. The design involves the use of Cerner Discern Analytics 2.0 and clinical modules to complete such a complex build. Five DFT panels are defined as care-sets with specific hormone discrete task assays (DTA). For each care-set, an ‘order sentence’ is created to produce the order priority rules. The DFT panels can only be requested as future orders in PowerChart and activated by the medical staff upon collection of the baseline sample. On Cerner PathNet, results are pre-verified by the medical technologists then auto-filtered in the clinical Review Queue (RQ) module for final verification and addition of comments by the biochemistry consultant. A word processing template is used to collate the results and present the summary of the DFT report where standardized canned comments are added using pre-defined codes. Results (if a Case Study enter NA) See Conclusion Section Conclusion The Cerner DFT project mproves the diagnosis and treatment of patients with hormone disorders. Before, there was a danger of misdiagnosis when samples are individually requested producing separate reports with no organized presentation. Report comments from the clinical biochemist consultant also served as good diagnostic guidance. This quality initiative has definitely improved the previous and long term issues of endocrine dynamic function tests.

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Fadhil Mohammed, Amal, Hayder A. Nahi, Akmam Majed Mosa und Inas Kadhim. „Secure E-healthcare System Based on Biometric Approach“. Data & Metadata 2 (08.07.2023): 56. http://dx.doi.org/10.56294/dm202356.

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A secure E-health care system is satisfying by maintaining data authenticity and privacy. Authentic users only access and edit medical records, any alteration in the medical records may result in a misdiagnosis and, as a result, harm the patient's life. Biometric method and watermarking modes are utilized to satisfy goal, such as Discrete Wavelet Transform (DWT), Discrete Fourier Transform (DFT), Discrete Cosine Transform (DCT) and Least Significant Bit (LSB). In this work focused on a biometric watermarking system where the iris code of the sender programmed as a sender authentication key. The confidentiality of the patient information is safeguarded via encrypting it with an XOR algorithm and embedding the key in the DCT image. The algorithm has demonstrated which is suggested system has met earlier constraints. We used samples of original watermarked images with PSNR value, embedding time and extraction time, the lowest embedding time was 0.0709 and the PSNR value was 49.2369.

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Wang, Qian, Xiao Yan und Kaiyu Qin. „Parameter Estimation Algorithm for the Exponential Signal by the Enhanced DFT Approach“. Measurement Science Review 14, Nr. 3 (01.06.2014): 126–35. http://dx.doi.org/10.2478/msr-2014-0017.

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Abstract Based on enhanced interpolation DFT, a novel parameter estimation algorithm for the exponential signal is presented. The proposed two-step solution consists of a preprocessing unit which constructs a new signal sequence by continuously cycle shifting sample points and summing up N buffered exponential signal sample sequences, then an interpolation DFT engine to obtain accurate parameter estimation of the exponential signal based on the signal sequence generated by the preprocessing unit. Compared to previous works, owing to the combination of the pretreatment and the interpolation DFT analysis, the tedious iteration for spectral leakage elimination can be removed, and remarkable improvements are achieved in terms of estimation accuracy and speed. The simulation results verify the effectiveness of the proposed algorithm.

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XIANG, YUANTAO, und A. JAMNIK. „STRINGENT VERIFICATION OF THIRD ORDER + SECOND ORDER PERTURBATION DENSITY FUNCTION THEORY: BASED ON SHORT-RANGE SQUARE WELL POTENTIAL“. International Journal of Modern Physics B 24, Nr. 32 (30.12.2010): 6291–306. http://dx.doi.org/10.1142/s021797921005764x.

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A recently proposed third order + second order perturbation density functional theory (DFT) approach is made self-contained by using a virial pressure from the Ornstein–Zernike integral equation theory as input to determine the numerical value of an associated physical parameter. An exacting examination is formulated by applying the self-contained perturbation DFT approach to a short-range square well fluid of low temperatures subject to various external fields and comparing the theoretical results for density profiles to the corresponding grand canonical ensemble Monte Carlo simulation results. The comparison seems favorable for the third order + second order perturbation DFT approach as a self-contained and accurate predictive approach. It is surprisingly found that this self-contained third order + second order perturbation DFT approach is displayed outstandingly even if a deep SW perturbation term is being accounted for by a second order perturbation expansion. A discussion is presented about potential opportunity for this perturbation scheme.

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Boz, Esra, und Nurcan Ş. Tüzün. „Ag-catalyzed azide alkyne cycloaddition: a DFT approach“. Dalton Transactions 45, Nr. 13 (2016): 5752–64. http://dx.doi.org/10.1039/c5dt04902d.

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In this study, the mechanism of AgAAC reaction has been studied by quantum mechanical calculations to gain insights into this promising reaction and the first successful application of a Ag catalyst alone in AAC.

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Belega, D., und D. Dallet. „Amplitude Estimation by a Multipoint Interpolated DFT Approach“. IEEE Transactions on Instrumentation and Measurement 58, Nr. 5 (Mai 2009): 1316–23. http://dx.doi.org/10.1109/tim.2009.2012950.

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Rayfield, James T., und Harvey F. Silverman. „An approach to DFT calculations using standard microprocessors“. IBM Journal of Research and Development 29, Nr. 2 (März 1985): 170–76. http://dx.doi.org/10.1147/rd.292.0170.

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21

Siyamak Shahab und Masoome Sheikhi. „Antioxidant Properties of the Phorbol: A DFT Approach“. Russian Journal of Physical Chemistry B 14, Nr. 1 (Januar 2020): 15–18. http://dx.doi.org/10.1134/s1990793120010145.

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Drska, L., und M. Sinor. „Average atom model and EOS calculations: DFT approach“. Laser and Particle Beams 10, Nr. 2 (Juni 1992): 277–98. http://dx.doi.org/10.1017/s0263034600004419.

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The knowledge of the properties of atoms in high-temperature/density plasmas is of deep interest in many fields of physics. Theoretical studies and interpretation of the inertial confinement fusion experiments is one of the examples. On the basis of the density functional formalism, a model of matter at extreme conditions is presented. Application of the model is illustrated by examples of average ionization state and equation of state calculations.

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Kabir, Alamgir, Volodymyr Turkowski und Talat S. Rahman. „A DFT+nonhomogeneous DMFT approach for finite systems“. Journal of Physics: Condensed Matter 27, Nr. 12 (05.03.2015): 125601. http://dx.doi.org/10.1088/0953-8984/27/12/125601.

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Tyagi, Sarita, und Sunita Negi. „Calculation of Density of States of Pristine and Functionalized Carbon Nanotubes: A DFT Approach“. Indian Journal Of Science And Technology 16, Nr. 40 (10.11.2023): 3567–74. http://dx.doi.org/10.17485/ijst/v16i40.1019.

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Huang, Xiangdong, Jingwen Xu und Zheng Wang. „A Novel Instantaneous Phase Detection Approach and Its Application in SSVEP-Based Brain-Computer Interfaces“. Sensors 18, Nr. 12 (07.12.2018): 4334. http://dx.doi.org/10.3390/s18124334.

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This paper proposes a novel phase estimator based on fully-traversed Discrete Fourier Transform (DFT) which takes all possible truncated DFT spectra into account such that it possesses two merits of `direct phase extraction’ (namely accurate instantaneous phase information can be extracted without any correction) and suppressing spectral leakage. This paper also proves that the proposed phase estimator complies with the 2-parameter joint estimation model rather than the conventional 3-parameter joint model. Numerical results verify the above two merits and demonstrate that the proposed estimator can extract phase information from noisy multi-tone signals. Finally, real data analysis shows that fully-traversed DFT can achieve a better classification on the phase of steady-state visual evoked potential (SSVEP) brain-computer interface (BCI) than the conventional DFT estimator does. Besides, the proposed phase estimator imposes no restrictions on the relationship between the sampling rates and the stimulus frequencies, thus it is capable of wider applications in phase-coded SSVEP BCIs, when compared with the existing estimators.

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Scholtzová, Eva. „Insight into the Structure of TMA-Hectorite: A Theoretical Approach“. Minerals 11, Nr. 5 (11.05.2021): 505. http://dx.doi.org/10.3390/min11050505.

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An ab initio density functional theory method (DFT) with D3 dispersion corrections (DFT-D3) was employed to study the 64 possible models of the structure of hectorite intercalated with tetramethylammonium (TMA) cations with the aim to find the additional information about the structure for the energetically most suitable mutual arrangement of the TMA cations. The complex analysis of total energies showed small differences among the structural models with the lowest (L model) and the highest (H model) total energy (~50 kJ/mol). The analysis of the calculated vibrational spectrum of the L model of the TMA-H structure was conducted in detail.

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Mohammed Mustafa Siddeq. „Image Compression using Fourier Transformation with Genetic Algorithm“. Journal of Wasit for Science and Medicine 4, Nr. 1 (08.11.2022): 1–11. http://dx.doi.org/10.31185/jwsm.129.

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This paper introduce proposed algorithm consist of: (1) using Discreet Fourier Transformation (DFT) which convert an image into frequency domain image, then compress frequency domain image with Run-Length-Encoding (RLE), and Arithmetic Coding. (2) Apply Inverse Fourier Transformation (IDFT) to obtains an approximately original image, and then compared with original image to get the difference stored in a new matrix called (D(spatial) ). The matrix D(spatial) transformed to frequency domain by Discreet Cosine Transform (DCT) (D(frequency)). Finally applying weight vector (W= [0.5, 0.3, 0.2]) on the D(frequency), multiply "W" with each three coefficients from matrix D(frequency) to produce a new matrix (G), at last compress matrix G by arithmetic coding. (3) The decompression process start from arithmetic decoding to return frequency domain matrix (i.e. return DFT image), then apply Inverse DFT to get an image A, also from arithmetic decoding produced matrix G. The Genetic Algorithm used to produce minimized matrix D(frequency) by take each data from matrix G and using fitness function. Finally apply inverse DCT to generate matrix D(spatial), added with image A to produce a decompressed image. In this paper our approach, compared with JPEG technique, by using Peak Signal to Noise Ratio (PSNR).

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Borah, Mukunda Madhab. „Structural and spectroscopic analysis of L‐Proline monomer and dimer by DFT approach“. Vietnam Journal of Chemistry 60, Nr. 6 (22.09.2022): 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 distribution analysis (VEDA) program and potential Energy Distribution (PED) analysis of the vibrational modes have been performed to have a clear picture of the fragments of different states of the molecule. The equilibrium molecular geometry, harmonic vibrational wavenumbers, Frontier molecular orbitals, Mulliken charges, energy parameters and various bonding features have also been computed.

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Hahn, Torsten, Tim Ludwig, Carsten Timm und Jens Kortus. „Electronic structure, transport, and collective effects in molecular layered systems“. Beilstein Journal of Nanotechnology 8 (06.10.2017): 2094–105. http://dx.doi.org/10.3762/bjnano.8.209.

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The great potential of organic heterostructures for organic device applications is exemplified by the targeted engineering of the electronic properties of phthalocyanine-based systems. The transport properties of two different phthalocyanine systems, a pure copper phthalocyanine (CoPc) and a flourinated copper phthalocyanine–manganese phthalocyanine (F16CoPc/MnPc) heterostructure, are investigated by means of density functional theory (DFT) and the non-equilibrium Green’s function (NEGF) approach. Furthermore, a master-equation-based approach is used to include electronic correlations beyond the mean-field-type approximation of DFT. We describe the essential theoretical tools to obtain the parameters needed for the master equation from DFT results. Finally, an interacting molecular monolayer is considered within a master-equation approach.

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Vijayalakshmi, S., und S. Kalyanaraman. „DFT and TD-DFT approach for the analysis of NLO and OLED applications of 9-anthraldehyde“. Optik 125, Nr. 10 (Mai 2014): 2429–32. http://dx.doi.org/10.1016/j.ijleo.2013.10.104.

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Jeyavijayan, S., M. Ramuthai und Palani Murugan. „Quantum Computational, Structural and Molecular Docking Analysis of 3,3,5,5-Tetramethyl-2-pyrrolidone: A DFT Approach“. Asian Journal of Chemistry 34, Nr. 8 (2022): 2025–34. http://dx.doi.org/10.14233/ajchem.2022.23677.

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The work focused on 3,3,5,5-tetramethyl-2-pyrrolidone (TM-2-P) to be a potential candidate for breast cancer diagnosis based on density functional theory (DFT) and molecular docking calculations. The DFT used to predict the molecular geometries, molecular electrostatic potential and electronic properties with B3LYP/6-31+G(d,p) method. The geometrical parameters (bond angle and bond length) from DFT model are correlated with experimental values. The computed and experimental vibrational assignments have been determined by FT-IR and FT-Raman. To determine the charge transfer of molecule, the frontier orbital analysis has been utilized. The molecular interaction and chemical reactivity of the molecule are calculated by using the molecular electrostatic potential maps. The molecular docking calculation has been performed to obtain the biochemical activities of TM-2-P against the breast cancer studies.

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SARAÇ, KAMİl, ÖMER EĞECİOĞLU und AMR EL ABBADI. „DFT TECHNIQUES FOR SIZE ESTIMATION OF DATABASE JOIN OPERATIONS“. International Journal of Foundations of Computer Science 10, Nr. 01 (März 1999): 81–102. http://dx.doi.org/10.1142/s0129054199000071.

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Novel algorithms based on the Discrete Fourier Transform (DFT) are proposed to estimate the size of relations resulting from join operations. We start with an approach in which the frequency distribution values are transformed using the DFT and the Fourier coefficients are used to construct histograms. Our main contribution is a direct approach which uses the amplitudes of the DFT coefficients iteratively. The proposed algorithm gives the exact join size using logarithmic space for the special case of self join. A generalization to compute the join of arbitrary relations is then used to develop two tree-based techniques that provide a spectrum of algorithms which interpolate storage requirements versus accuracy of the estimation obtained. Finally, we present experimental results to exhibit the effectiveness of our approach.

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Kaur, Parneet. „DDOS Attack Detection using DFT Based Signal Processing Approach“. International Journal for Research in Applied Science and Engineering Technology V, Nr. VIII (30.08.2017): 1339–43. http://dx.doi.org/10.22214/ijraset.2017.8189.

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Hasan, Tanveer, P. K. Singh und S. H. Mehdi. „Vibrational Analysis of “Dimethylbipyridinylzinc (0) [C12H14N2Zn]”: A DFT Approach“. SAMRIDDHI : A Journal of Physical Sciences, Engineering and Technology 11, Nr. 01 (25.07.2019): 17–24. http://dx.doi.org/10.18090/samriddhi.v11i01.3.

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Theoretical quantum chemical studies and spectroscopic investigations on “Dimethylbipyridinylzinc (0) C12H14N2Zn” have been carried out. The quantum chemical density functional theory (DFT) method at B3LYP/3-21G level is used to obtain the equilibrium geometries. We have also performed vibrational analysis of the title compound at their equilibrium geometries and established the complete assignments of the significant vibrational modes. The NLO behaviour of the title compound is described by electric parameters like dipole moment, polarizability and first hyperpolarizability. Besides it the thermodynamical and electronic parameters are also calculated to get a better insight of the molecule under study.

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Xi, Jiangtao, und Joe F. Chicharo. „A time-domain interpolation approach for DFT harmonic analysis“. Signal Processing 58, Nr. 2 (April 1997): 181–92. http://dx.doi.org/10.1016/s0165-1684(97)00022-4.

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Guo-xin, Chen, P. P. Ong und Lin Ting. „DFT approach for electron affinity of negative atomic ions“. Chemical Physics Letters 290, Nr. 1-3 (Juni 1998): 211–15. http://dx.doi.org/10.1016/s0009-2614(98)00552-1.

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Aquino, N., G. Campoy und H. Yee-Madeira. „The inversion potential for NH3 using a DFT approach“. Chemical Physics Letters 296, Nr. 1-2 (Oktober 1998): 111–16. http://dx.doi.org/10.1016/s0009-2614(98)01017-3.

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Zhou, Shiqi, und Andrej Jamnik. „Is perturbation DFT approach applicable to purely repulsive fluids?“ Physical Chemistry Chemical Physics 8, Nr. 34 (2006): 4009. http://dx.doi.org/10.1039/b606401a.

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Mondal, Souvik, Durga Sankar Chowdhuri, Soumen Ghosh, Ajay Misra und Sudipta Dalai. „Conformational study on dipeptides containing phenylalanine: A DFT approach“. Journal of Molecular Structure: THEOCHEM 810, Nr. 1-3 (Mai 2007): 81–89. http://dx.doi.org/10.1016/j.theochem.2007.02.006.

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Kurian, Reshmi, und Michael Filatov. „DFT Approach to the Calculation of Mössbauer Isomer Shifts“. Journal of Chemical Theory and Computation 4, Nr. 2 (04.01.2008): 278–85. http://dx.doi.org/10.1021/ct700227s.

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Ignaczak, Anna, und JoséA N. F. Gomes. „Interaction of halide ions with copper: the DFT approach“. Chemical Physics Letters 257, Nr. 5-6 (August 1996): 609–15. http://dx.doi.org/10.1016/0009-2614(96)00603-3.

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42

Momeni, M. R., und F. A. Shakib. „Stable C20−nSin heterofullerenes (n⩽8): A DFT approach“. Chemical Physics Letters 492, Nr. 1-3 (Mai 2010): 137–41. http://dx.doi.org/10.1016/j.cplett.2010.04.051.

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Ahmad, Rashid, Zarshad Ali, Adnan Ali Khan und Najeeb Ur Rehman. „Terbium extraction by functionalized surface: experimental and DFT approach“. Adsorption 26, Nr. 1 (19.11.2019): 117–25. http://dx.doi.org/10.1007/s10450-019-00178-3.

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44

Jawaher, Rackesh, Indirajith R, Krishnan S, Bharanidharan Bharani, Robert R und Jerome Das S. „Theoretical investigations of ZnO/CdO material – A DFT approach“. International Journal of Advanced Chemistry 6, Nr. 1 (10.03.2018): 79. http://dx.doi.org/10.14419/ijac.v6i1.9312.

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The theoretical investigations of ZnO/CdO material were carried out by using ab initio calculations. The bond parameters such as bond lengths, bond angles and dihedral angles were calculated at DFT/B3LYP/LANL2DZ level of theory. The NLO property of the title molecule was calculated using a first order hyperpolarizability calculation. NBO study reveals that the hyperconjucative interactions between the material. Homo-Lumo analysis the charge transfer occurs within the molecule. MEP surface predicts the reactive sites of the present molecule. In addition of Mulliken atomic charges and thermodynamic parameters were also plotted and calculated.

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Zhou, Long, Guanglong Zhang, Fangyuan Xiu, Shuwei Xia und Liangmin Yu. „The tesseract in two dimensional materials, a DFT approach“. RSC Advances 10, Nr. 15 (2020): 8618–27. http://dx.doi.org/10.1039/c9ra10696k.

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Felcia Merlin, B., R. Amrutha und P. Chandran. „Adsorption of S-Indacene on Silver Cluster - DFT Approach“. Acta Physica Polonica A 138, Nr. 3 (September 2020): 447–58. http://dx.doi.org/10.12693/aphyspola.138.447.

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Sundararajan, D., und M. O. Ahmad. „Index mapping approach of deriving the PM DFT algorithms“. IEEE Transactions on Computers 47, Nr. 12 (1998): 1418–24. http://dx.doi.org/10.1109/12.737688.

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L.O Agbolade, Alaa Kamal Yousif Dafhalla, A.Wesam Al-Mufti, Z.A. Arsat, Tijjani Adam, Abdullah Chik, Subash C.B. Gopinath, M.N.A Uda, M.N. Afnan Uda und Uda Hashim. „Revisiting the Optoelectronic Properties of Graphene: A DFT Approach“. International Journal of Nanoelectronics and Materials (IJNeaM) 17, Nr. 1 (27.02.2024): 76–85. http://dx.doi.org/10.58915/ijneam.v17i1.476.

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Understanding the atomic behaviour of pure graphene is crucial in manipulating its properties for achieving optoelectronics with high absorption indexes and efficiencies. However, previous research employing the DFT approach emphasised its zero-band gap nature, not its unique optical properties. Therefore, this study employed ab initio calculations to revisit the electronic, magnetic, and optical properties of pristine graphene using the WIEN2K code. The results reveal that the PBE-GGA valence and conduction bands cross at -0.7 eV. Our calculations demonstrated that the absorption coefficient of graphene has the strongest light penetration in the parallel direction. Furthermore, our results not only present the best possible propagation of light in pure graphene but also reveal that the linear relationship between the formation of the free electron carriers and the energy absorption is responsible for the high optical conductivity observed in pure graphene, as indicated by the peaks. Lastly, the metallic properties of graphene are reflected by the variation in spin up and down that appears, as evidenced by the total and partial densities of states, and the large refractive index attributed to its high electron mobility confirms its metallic nature.

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Siddique, Sabir Ali, Muhammad Arshad, Sabiha Naveed, Muhammad Yasir Mehboob, Muhammad Adnan, Riaz Hussain, Babar Ali, Muhammad Bilal Ahmed Siddique und Xin Liu. „Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study“. RSC Advances 11, Nr. 44 (2021): 27570–82. http://dx.doi.org/10.1039/d1ra04529f.

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We used a quantum chemical approach to investigate the optoelectronic properties of dyes T1–T5 for dye-sensitized solar cells using DFT and TD-DFT computation. The newly designed molecules exhibited outstanding photovoltaic and optoelectronic properties.

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Joshi, Bhawani Datt. „STRUCTURAL, ELECTRONIC AND VIBRATIONAL STUDY OF 4, 6-DICHLORO-5-METHYLPYRIMIDINE: A DFT APPROACH“. Journal of Institute of Science and Technology 22, Nr. 1 (18.07.2017): 51–60. http://dx.doi.org/10.3126/jist.v22i1.17740.

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Molecular structure, molecular electrostatic potential (MEP) and theoretical vibrational spectra of 4, 6-dichloro-5-methylpyrimidine (DMP) molecule have been presented in this paper. The vibrational spectra were calculated for monomer, dimer and unit cell DMP molecule using density function theory (DFT) and ab initio Hartree-Fock (HF) (for monomer) method employing 6-311++G (d, p) basis set using Gaussian 09 program. The frequencies obtained by DFT have smaller values than obtained from HF due to the inclusion of electron correlation in the previous one. Electronic absorption calculations are performed both in the gas and solvent phase using TD-DFT (including IEF-PCM model) to understand the stability, charge transfer and frontier molecular orbital energy gap. Large value of energy gap leads to the stability of molecule. Overlapping between calculated and the experimental structure show that the optimized geometry reproduced exactly similar structure as by the experiment.Journal of Institute of Science and TechnologyVolume 22, Issue 1, July 2017, Page: 51-60

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