Einloggen

Thematische Bibliographien / DFT approach / Zeitschriftenartikel

Um die anderen Arten von Veröffentlichungen zu diesem Thema anzuzeigen, folgen Sie diesem Link: DFT approach.

Zeitschriftenartikel zum Thema „DFT approach“

Autor: Grafiati

Veröffentlicht am 18. Mai 2024

Geben Sie eine Quelle nach APA, MLA, Chicago, Harvard und anderen Zitierweisen an

Wählen Sie eine Art der Quelle aus:

Machen Sie sich mit Top-50 Zeitschriftenartikel für die Forschung zum Thema "DFT approach" bekannt.

Neben jedem Werk im Literaturverzeichnis ist die Option "Zur Bibliographie hinzufügen" verfügbar. Nutzen Sie sie, wird Ihre bibliographische Angabe des gewählten Werkes nach der nötigen Zitierweise (APA, MLA, Harvard, Chicago, Vancouver usw.) automatisch gestaltet.

Sie können auch den vollen Text der wissenschaftlichen Publikation im PDF-Format herunterladen und eine Online-Annotation der Arbeit lesen, wenn die relevanten Parameter in den Metadaten verfügbar sind.

Sehen Sie die Zeitschriftenartikel für verschiedene Spezialgebieten durch und erstellen Sie Ihre Bibliographie auf korrekte Weise.

1

Hassan, Thowayeb H., Amany E. Salem, and 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, no. 10 (2022): 5974. http://dx.doi.org/10.3390/ijerph19105974.

Der volle Inhalt der Quelle

Annotation:

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 touri

APA, Harvard, Vancouver, ISO und andere Zitierweisen

2

Mathew, Ben, and Daniel G. Saab. "Partial Reset: An Alternative DFT Approach." VLSI Design 1, no. 4 (1994): 299–311. http://dx.doi.org/10.1155/1994/31646.

Der volle Inhalt der Quelle

Annotation:

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

APA, Harvard, Vancouver, ISO und andere Zitierweisen

3

Turkowski, Volodymyr, Alamgir Kabir, Neha Nayyar, and Talat S. Rahman. "A DFT + DMFT approach for nanosystems." Journal of Physics: Condensed Matter 22, no. 46 (2010): 462202. http://dx.doi.org/10.1088/0953-8984/22/46/462202.

Der volle Inhalt der Quelle

APA, Harvard, Vancouver, ISO und andere Zitierweisen

4

Ju, Xue-Hai, He-Ming Xiao, and Li-Tao Chen. "Periodic DFT approach to benzotrifuroxan crystal." International Journal of Quantum Chemistry 102, no. 2 (2005): 224–29. http://dx.doi.org/10.1002/qua.20362.

Der volle Inhalt der Quelle

APA, Harvard, Vancouver, ISO und andere Zitierweisen

5

Wilbraham, Liam, François-Xavier Coudert, and Ilaria Ciofini. "Modelling photophysical properties of metal–organic frameworks: a density functional theory based approach." Physical Chemistry Chemical Physics 18, no. 36 (2016): 25176–82. http://dx.doi.org/10.1039/c6cp04056j.

Der volle Inhalt der Quelle

APA, Harvard, Vancouver, ISO und andere Zitierweisen

6

Javid, H., S. A. Aldaghfag, M. K. Butt, et al. "Physical characteristics of LaCrxAl1-xO3: DFT approach." Journal of Ovonic Research 18, no. 4 (2022): 481–89. http://dx.doi.org/10.15251/jor.2022.184.481.

Der volle Inhalt der Quelle

Annotation:

"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

APA, Harvard, Vancouver, ISO und andere Zitierweisen

7

Khoo, Khoong Hong, and 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.

Der volle Inhalt der Quelle

APA, Harvard, Vancouver, ISO und andere Zitierweisen

8

Ju, Xue-Hai, He-Ming Xiao, and Qi-Ying Xia. "A periodic DFT approach to octanitrocubane crystal." Chemical Physics Letters 382, no. 1-2 (2003): 12–18. http://dx.doi.org/10.1016/j.cplett.2003.09.144.

Der volle Inhalt der Quelle

APA, Harvard, Vancouver, ISO und andere Zitierweisen

9

Sarkar, U., D. R. Roy, P. K. Chattaraj, R. Parthasarathi, J. Padmanabhan, and V. Subramanian. "A conceptual DFT approach towards analysing toxicity." Journal of Chemical Sciences 117, no. 5 (2005): 599–612. http://dx.doi.org/10.1007/bf02708367.

Der volle Inhalt der Quelle

APA, Harvard, Vancouver, ISO und andere Zitierweisen

10

Arya, B., P. Sachidanandan, and V. M. AnandaKumar. "Structural parameters of amphetamine: A DFT approach." Research Journal of Chemistry and Environment 28, no. 2 (2023): 86–99. http://dx.doi.org/10.25303/282rjce86099.

Der volle Inhalt der Quelle

Annotation:

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 b

APA, Harvard, Vancouver, ISO und andere Zitierweisen

11

Wang, Q., and Y. Zempo. "Unified Time Evolution Approach for the Electronic Structure Calculation." Journal of Physics: Conference Series 2207, no. 1 (2022): 012037. http://dx.doi.org/10.1088/1742-6596/2207/1/012037.

Der volle Inhalt der Quelle

Annotation:

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

APA, Harvard, Vancouver, ISO und andere Zitierweisen

12

Yasin, Mohd Yusuf. "Simplified approach to DFT computation for nonprogrammable scientific calculators." BIBECHANA 12 (December 8, 2014): 13–19. http://dx.doi.org/10.3126/bibechana.v12i0.11681.

Der volle Inhalt der Quelle

Annotation:

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 process

APA, Harvard, Vancouver, ISO und andere Zitierweisen

13

Yokoi, Tatsuya, Kosuke Adachi, Sayuri Iwase, and Katsuyuki Matsunaga. "Accurate prediction of grain boundary structures and energetics in CdTe: a machine-learning potential approach." Physical Chemistry Chemical Physics 24, no. 3 (2022): 1620–29. http://dx.doi.org/10.1039/d1cp04329c.

Der volle Inhalt der Quelle

APA, Harvard, Vancouver, ISO und andere Zitierweisen

14

Asinas, J. M., W. Khaiwi, A. Miller, and P. Newland. "An Effective Approach for Endocrine Dynamic Function Tests Workflow and Reporting Using Cerner Millennium®." American Journal of Clinical Pathology 156, Supplement_1 (2021): S50—S51. http://dx.doi.org/10.1093/ajcp/aqab191.102.

Der volle Inhalt der Quelle

Annotation:

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 Millenni

APA, Harvard, Vancouver, ISO und andere Zitierweisen

15

Fadhil Mohammed, Amal, Hayder A. Nahi, Akmam Majed Mosa, and Inas Kadhim. "Secure E-healthcare System Based on Biometric Approach." Data & Metadata 2 (July 8, 2023): 56. http://dx.doi.org/10.56294/dm202356.

Der volle Inhalt der Quelle

Annotation:

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. Th

APA, Harvard, Vancouver, ISO und andere Zitierweisen

16

Wang, Qian, Xiao Yan, and Kaiyu Qin. "Parameter Estimation Algorithm for the Exponential Signal by the Enhanced DFT Approach." Measurement Science Review 14, no. 3 (2014): 126–35. http://dx.doi.org/10.2478/msr-2014-0017.

Der volle Inhalt der Quelle

Annotation:

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

APA, Harvard, Vancouver, ISO und andere Zitierweisen

17

XIANG, YUANTAO, and 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, no. 32 (2010): 6291–306. http://dx.doi.org/10.1142/s021797921005764x.

Der volle Inhalt der Quelle

Annotation:

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 result

APA, Harvard, Vancouver, ISO und andere Zitierweisen

18

Boz, Esra, and Nurcan Ş. Tüzün. "Ag-catalyzed azide alkyne cycloaddition: a DFT approach." Dalton Transactions 45, no. 13 (2016): 5752–64. http://dx.doi.org/10.1039/c5dt04902d.

Der volle Inhalt der Quelle

Annotation:

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.

APA, Harvard, Vancouver, ISO und andere Zitierweisen

19

Belega, D., and D. Dallet. "Amplitude Estimation by a Multipoint Interpolated DFT Approach." IEEE Transactions on Instrumentation and Measurement 58, no. 5 (2009): 1316–23. http://dx.doi.org/10.1109/tim.2009.2012950.

Der volle Inhalt der Quelle

APA, Harvard, Vancouver, ISO und andere Zitierweisen

20

Rayfield, James T., and Harvey F. Silverman. "An approach to DFT calculations using standard microprocessors." IBM Journal of Research and Development 29, no. 2 (1985): 170–76. http://dx.doi.org/10.1147/rd.292.0170.

Der volle Inhalt der Quelle

APA, Harvard, Vancouver, ISO und andere Zitierweisen

21

Siyamak Shahab and Masoome Sheikhi. "Antioxidant Properties of the Phorbol: A DFT Approach." Russian Journal of Physical Chemistry B 14, no. 1 (2020): 15–18. http://dx.doi.org/10.1134/s1990793120010145.

Der volle Inhalt der Quelle

APA, Harvard, Vancouver, ISO und andere Zitierweisen

22

Drska, L., and M. Sinor. "Average atom model and EOS calculations: DFT approach." Laser and Particle Beams 10, no. 2 (1992): 277–98. http://dx.doi.org/10.1017/s0263034600004419.

Der volle Inhalt der Quelle

Annotation:

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.

APA, Harvard, Vancouver, ISO und andere Zitierweisen

23

Kabir, Alamgir, Volodymyr Turkowski, and Talat S. Rahman. "A DFT+nonhomogeneous DMFT approach for finite systems." Journal of Physics: Condensed Matter 27, no. 12 (2015): 125601. http://dx.doi.org/10.1088/0953-8984/27/12/125601.

Der volle Inhalt der Quelle

APA, Harvard, Vancouver, ISO und andere Zitierweisen

24

Tyagi, Sarita, and Sunita Negi. "Calculation of Density of States of Pristine and Functionalized Carbon Nanotubes: A DFT Approach." Indian Journal Of Science And Technology 16, no. 40 (2023): 3567–74. http://dx.doi.org/10.17485/ijst/v16i40.1019.

Der volle Inhalt der Quelle

APA, Harvard, Vancouver, ISO und andere Zitierweisen

25

Huang, Xiangdong, Jingwen Xu, and Zheng Wang. "A Novel Instantaneous Phase Detection Approach and Its Application in SSVEP-Based Brain-Computer Interfaces." Sensors 18, no. 12 (2018): 4334. http://dx.doi.org/10.3390/s18124334.

Der volle Inhalt der Quelle

Annotation:

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 estimat

APA, Harvard, Vancouver, ISO und andere Zitierweisen

26

Scholtzová, Eva. "Insight into the Structure of TMA-Hectorite: A Theoretical Approach." Minerals 11, no. 5 (2021): 505. http://dx.doi.org/10.3390/min11050505.

Der volle Inhalt der Quelle

Annotation:

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

APA, Harvard, Vancouver, ISO und andere Zitierweisen

27

Mohammed Mustafa Siddeq. "Image Compression using Fourier Transformation with Genetic Algorithm." Journal of Wasit for Science and Medicine 4, no. 1 (2022): 1–11. http://dx.doi.org/10.31185/jwsm.129.

Der volle Inhalt der Quelle

Annotation:

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

APA, Harvard, Vancouver, ISO und andere Zitierweisen

28

Borah, Mukunda Madhab. "Structural and spectroscopic analysis of L‐Proline monomer and dimer by DFT approach." Vietnam Journal of Chemistry 60, no. 6 (2022): 718–37. http://dx.doi.org/10.1002/vjch.202200014.

Der volle Inhalt der Quelle

Annotation:

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 distributi

APA, Harvard, Vancouver, ISO und andere Zitierweisen

29

Hahn, Torsten, Tim Ludwig, Carsten Timm, and Jens Kortus. "Electronic structure, transport, and collective effects in molecular layered systems." Beilstein Journal of Nanotechnology 8 (October 6, 2017): 2094–105. http://dx.doi.org/10.3762/bjnano.8.209.

Der volle Inhalt der Quelle

Annotation:

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 t

APA, Harvard, Vancouver, ISO und andere Zitierweisen

30

Vijayalakshmi, S., and S. Kalyanaraman. "DFT and TD-DFT approach for the analysis of NLO and OLED applications of 9-anthraldehyde." Optik 125, no. 10 (2014): 2429–32. http://dx.doi.org/10.1016/j.ijleo.2013.10.104.

Der volle Inhalt der Quelle

APA, Harvard, Vancouver, ISO und andere Zitierweisen

31

Jeyavijayan, S., M. Ramuthai, and 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, no. 8 (2022): 2025–34. http://dx.doi.org/10.14233/ajchem.2022.23677.

Der volle Inhalt der Quelle

Annotation:

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 fro

APA, Harvard, Vancouver, ISO und andere Zitierweisen

32

SARAÇ, KAMİl, ÖMER EĞECİOĞLU, and AMR EL ABBADI. "DFT TECHNIQUES FOR SIZE ESTIMATION OF DATABASE JOIN OPERATIONS." International Journal of Foundations of Computer Science 10, no. 01 (1999): 81–102. http://dx.doi.org/10.1142/s0129054199000071.

Der volle Inhalt der Quelle

Annotation:

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 develo

APA, Harvard, Vancouver, ISO und andere Zitierweisen

33

Kaur, Parneet. "DDOS Attack Detection using DFT Based Signal Processing Approach." International Journal for Research in Applied Science and Engineering Technology V, no. VIII (2017): 1339–43. http://dx.doi.org/10.22214/ijraset.2017.8189.

Der volle Inhalt der Quelle

APA, Harvard, Vancouver, ISO und andere Zitierweisen

34

Hasan, Tanveer, P. K. Singh, and S. H. Mehdi. "Vibrational Analysis of “Dimethylbipyridinylzinc (0) [C12H14N2Zn]”: A DFT Approach." SAMRIDDHI : A Journal of Physical Sciences, Engineering and Technology 11, no. 01 (2019): 17–24. http://dx.doi.org/10.18090/samriddhi.v11i01.3.

Der volle Inhalt der Quelle

Annotation:

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 th

APA, Harvard, Vancouver, ISO und andere Zitierweisen

35

Xi, Jiangtao, and Joe F. Chicharo. "A time-domain interpolation approach for DFT harmonic analysis." Signal Processing 58, no. 2 (1997): 181–92. http://dx.doi.org/10.1016/s0165-1684(97)00022-4.

Der volle Inhalt der Quelle

APA, Harvard, Vancouver, ISO und andere Zitierweisen

36

Guo-xin, Chen, P. P. Ong, and Lin Ting. "DFT approach for electron affinity of negative atomic ions." Chemical Physics Letters 290, no. 1-3 (1998): 211–15. http://dx.doi.org/10.1016/s0009-2614(98)00552-1.

Der volle Inhalt der Quelle

APA, Harvard, Vancouver, ISO und andere Zitierweisen

37

Aquino, N., G. Campoy, and H. Yee-Madeira. "The inversion potential for NH3 using a DFT approach." Chemical Physics Letters 296, no. 1-2 (1998): 111–16. http://dx.doi.org/10.1016/s0009-2614(98)01017-3.

Der volle Inhalt der Quelle

APA, Harvard, Vancouver, ISO und andere Zitierweisen

38

Zhou, Shiqi, and Andrej Jamnik. "Is perturbation DFT approach applicable to purely repulsive fluids?" Physical Chemistry Chemical Physics 8, no. 34 (2006): 4009. http://dx.doi.org/10.1039/b606401a.

Der volle Inhalt der Quelle

APA, Harvard, Vancouver, ISO und andere Zitierweisen

39

Mondal, Souvik, Durga Sankar Chowdhuri, Soumen Ghosh, Ajay Misra, and Sudipta Dalai. "Conformational study on dipeptides containing phenylalanine: A DFT approach." Journal of Molecular Structure: THEOCHEM 810, no. 1-3 (2007): 81–89. http://dx.doi.org/10.1016/j.theochem.2007.02.006.

Der volle Inhalt der Quelle

APA, Harvard, Vancouver, ISO und andere Zitierweisen

40

Kurian, Reshmi, and Michael Filatov. "DFT Approach to the Calculation of Mössbauer Isomer Shifts." Journal of Chemical Theory and Computation 4, no. 2 (2008): 278–85. http://dx.doi.org/10.1021/ct700227s.

Der volle Inhalt der Quelle

APA, Harvard, Vancouver, ISO und andere Zitierweisen

41

Ignaczak, Anna, and JoséA N. F. Gomes. "Interaction of halide ions with copper: the DFT approach." Chemical Physics Letters 257, no. 5-6 (1996): 609–15. http://dx.doi.org/10.1016/0009-2614(96)00603-3.

Der volle Inhalt der Quelle

APA, Harvard, Vancouver, ISO und andere Zitierweisen

42

Momeni, M. R., and F. A. Shakib. "Stable C20−nSin heterofullerenes (n⩽8): A DFT approach." Chemical Physics Letters 492, no. 1-3 (2010): 137–41. http://dx.doi.org/10.1016/j.cplett.2010.04.051.

Der volle Inhalt der Quelle

APA, Harvard, Vancouver, ISO und andere Zitierweisen

43

Ahmad, Rashid, Zarshad Ali, Adnan Ali Khan, and Najeeb Ur Rehman. "Terbium extraction by functionalized surface: experimental and DFT approach." Adsorption 26, no. 1 (2019): 117–25. http://dx.doi.org/10.1007/s10450-019-00178-3.

Der volle Inhalt der Quelle

APA, Harvard, Vancouver, ISO und andere Zitierweisen

44

Jawaher, Rackesh, Indirajith R, Krishnan S, Bharanidharan Bharani, Robert R, and Jerome Das S. "Theoretical investigations of ZnO/CdO material – A DFT approach." International Journal of Advanced Chemistry 6, no. 1 (2018): 79. http://dx.doi.org/10.14419/ijac.v6i1.9312.

Der volle Inhalt der Quelle

Annotation:

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 thermodyna

APA, Harvard, Vancouver, ISO und andere Zitierweisen

45

Zhou, Long, Guanglong Zhang, Fangyuan Xiu, Shuwei Xia, and Liangmin Yu. "The tesseract in two dimensional materials, a DFT approach." RSC Advances 10, no. 15 (2020): 8618–27. http://dx.doi.org/10.1039/c9ra10696k.

Der volle Inhalt der Quelle

APA, Harvard, Vancouver, ISO und andere Zitierweisen

46

Felcia Merlin, B., R. Amrutha, and P. Chandran. "Adsorption of S-Indacene on Silver Cluster - DFT Approach." Acta Physica Polonica A 138, no. 3 (2020): 447–58. http://dx.doi.org/10.12693/aphyspola.138.447.

Der volle Inhalt der Quelle

APA, Harvard, Vancouver, ISO und andere Zitierweisen

47

Sundararajan, D., and M. O. Ahmad. "Index mapping approach of deriving the PM DFT algorithms." IEEE Transactions on Computers 47, no. 12 (1998): 1418–24. http://dx.doi.org/10.1109/12.737688.

Der volle Inhalt der Quelle

APA, Harvard, Vancouver, ISO und andere Zitierweisen

48

L.O Agbolade, Alaa Kamal Yousif Dafhalla, A.Wesam Al-Mufti, et al. "Revisiting the Optoelectronic Properties of Graphene: A DFT Approach." International Journal of Nanoelectronics and Materials (IJNeaM) 17, no. 1 (2024): 76–85. http://dx.doi.org/10.58915/ijneam.v17i1.476.

Der volle Inhalt der Quelle

Annotation:

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

APA, Harvard, Vancouver, ISO und andere Zitierweisen

49

Siddique, Sabir Ali, Muhammad Arshad, Sabiha Naveed, et al. "Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study." RSC Advances 11, no. 44 (2021): 27570–82. http://dx.doi.org/10.1039/d1ra04529f.

Der volle Inhalt der Quelle

Annotation:

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.

APA, Harvard, Vancouver, ISO und andere Zitierweisen

50

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, no. 1 (2017): 51–60. http://dx.doi.org/10.3126/jist.v22i1.17740.

Der volle Inhalt der Quelle

Annotation:

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

APA, Harvard, Vancouver, ISO und andere Zitierweisen

Wir bieten Rabatte auf alle Premium-Pläne für Autoren, deren Werke in thematische Literatursammlungen aufgenommen wurden. Kontaktieren Sie uns, um einen einzigartigen Promo-Code zu erhalten!