Log in

Relevant bibliographies by topics / Density functional analysis / Journal articles

To see the other types of publications on this topic, follow the link: Density functional analysis.

Journal articles on the topic 'Density functional analysis'

Author: Grafiati

Published: 18 May 2024

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the top 50 journal articles for your research on the topic 'Density functional analysis.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Browse journal articles on a wide variety of disciplines and organise your bibliography correctly.

1

Das, M. P., and J. Mahanty. "Density-functional analysis of Wigner crystallization." Physical Review B 38, no. 8 (September 15, 1988): 5713–15. http://dx.doi.org/10.1103/physrevb.38.5713.

Full text

APA, Harvard, Vancouver, ISO, and other styles

2

Laird, Brian B., John D. McCoy, and A. D. J. Haymet. "Density functional theory of freezing: Analysis of crystal density." Journal of Chemical Physics 87, no. 9 (November 1987): 5449–56. http://dx.doi.org/10.1063/1.453663.

Full text

APA, Harvard, Vancouver, ISO, and other styles

3

Vuckovic, Stefan, Suhwan Song, John Kozlowski, Eunji Sim, and Kieron Burke. "Density Functional Analysis: The Theory of Density-Corrected DFT." Journal of Chemical Theory and Computation 15, no. 12 (November 4, 2019): 6636–46. http://dx.doi.org/10.1021/acs.jctc.9b00826.

Full text

APA, Harvard, Vancouver, ISO, and other styles

4

Sahni, Viraht, K. P. Bohnen, and Manoj K. Harbola. "Analysis of the local-density approximation of density-functional theory." Physical Review A 37, no. 6 (March 1, 1988): 1895–907. http://dx.doi.org/10.1103/physreva.37.1895.

Full text

APA, Harvard, Vancouver, ISO, and other styles

5

Zupan, Ale?, John P. Perdew, Kieron Burke, and Mauro Caus�. "Density-gradient analysis for density functional theory: Application to atoms." International Journal of Quantum Chemistry 61, no. 5 (1997): 835–45. http://dx.doi.org/10.1002/(sici)1097-461x(1997)61:5<835::aid-qua9>3.0.co;2-x.

Full text

APA, Harvard, Vancouver, ISO, and other styles

6

Yang, Weitao, and John E. Harriman. "Analysis of the kinetic energy functional in density functional theory." Journal of Chemical Physics 84, no. 6 (March 15, 1986): 3320–23. http://dx.doi.org/10.1063/1.450265.

Full text

APA, Harvard, Vancouver, ISO, and other styles

7

Schunck, Nicolas, Jordan D. McDonnell, Jason Sarich, Stefan M. Wild, and Dave Higdon. "Error analysis in nuclear density functional theory." Journal of Physics G: Nuclear and Particle Physics 42, no. 3 (February 5, 2015): 034024. http://dx.doi.org/10.1088/0954-3899/42/3/034024.

Full text

APA, Harvard, Vancouver, ISO, and other styles

8

Fedorov, Dmitri G. "Partition Analysis for Density-Functional Tight-Binding." Journal of Physical Chemistry A 124, no. 49 (November 12, 2020): 10346–58. http://dx.doi.org/10.1021/acs.jpca.0c08204.

Full text

APA, Harvard, Vancouver, ISO, and other styles

9

Csonka, Gábor I., and Imre G. Csizmadia. "Density functional conformational analysis of 1,2-ethanediol." Chemical Physics Letters 243, no. 5-6 (September 1995): 419–28. http://dx.doi.org/10.1016/0009-2614(95)00846-v.

Full text

APA, Harvard, Vancouver, ISO, and other styles

10

Jankowski, K., K. Nowakowski, I. Grabowski, and J. Wasilewski. "Coverage of dynamic correlation effects by density functional theory functionals: Density-based analysis for neon." Journal of Chemical Physics 130, no. 16 (April 28, 2009): 164102. http://dx.doi.org/10.1063/1.3116157.

Full text

APA, Harvard, Vancouver, ISO, and other styles

11

Behr, Sören, and Benedikt R. Graswald. "Dissociation limit in Kohn–Sham density functional theory." Nonlinear Analysis 215 (February 2022): 112633. http://dx.doi.org/10.1016/j.na.2021.112633.

Full text

APA, Harvard, Vancouver, ISO, and other styles

12

Walden, Susan E., and Ralph A. Wheeler. "Structural and vibrational analysis of indole by density functional and hybrid Hartree–Fock/density functional methods." J. Chem. Soc., Perkin Trans. 2, no. 12 (1996): 2653–62. http://dx.doi.org/10.1039/p29960002653.

Full text

APA, Harvard, Vancouver, ISO, and other styles

13

Napiórkowska, Ewa, Łukasz Szeleszczuk, Katarzyna Milcarz, and Dariusz Maciej Pisklak. "Density Functional Theory and Density Functional Tight Binding Studies of Thiamine Hydrochloride Hydrates." Molecules 28, no. 22 (November 9, 2023): 7497. http://dx.doi.org/10.3390/molecules28227497.

Full text

Abstract:

Thiamine hydrochloride (THCL), also known as vitamin B1, is an active pharmaceutical ingredient (API), present on the list of essential medicines developed by the WHO, which proves its importance for public health. THCL is highly hygroscopic and can occur in the form of hydrates with varying degrees of hydration, depending on the air humidity. Although experimental characterization of the THCL hydrates has been described in the literature, the questions raised in previously published works suggest that additional research and in-depth analysis of THCL dehydration behavior are still needed. Therefore, the main aim of this study was to characterize, by means of quantum chemical calculations, the behavior of thiamine hydrates and explain the previously obtained results, including changes in the NMR spectra, at the molecular level. To achieve this goal, a series of DFT (CASTEP) and DFTB (DFTB+) calculations under periodic boundary conditions have been performed, including molecular dynamics simulations and GIPAW NMR calculations. The obtained results explain the differences in the relative stability of the studied forms and changes in the spectra observed for the samples of various degrees of hydration. This work highlights the application of periodic DFT calculations in the analysis of various solid forms of APIs.

APA, Harvard, Vancouver, ISO, and other styles

14

Weeks, Colin L., Ariel D. Anbar, Laura E. Wasylenki, and Thomas G. Spiro. "Density Functional Theory Analysis of Molybdenum Isotope Fractionation." Journal of Physical Chemistry A 112, no. 42 (October 23, 2008): 10703–4. http://dx.doi.org/10.1021/jp807974c.

Full text

APA, Harvard, Vancouver, ISO, and other styles

15

Weeks, Colin L., Ariel D. Anbar, Laura E. Wasylenki, and Thomas G. Spiro. "Density Functional Theory Analysis of Molybdenum Isotope Fractionation†." Journal of Physical Chemistry A 111, no. 49 (December 2007): 12434–38. http://dx.doi.org/10.1021/jp074318q.

Full text

APA, Harvard, Vancouver, ISO, and other styles

16

Gohda, Y., Y. Nakamura, K. Watanabe, and S. Watanabe. "Density functional analysis of field emission from metals." Materials Science and Engineering: A 327, no. 1 (April 2002): 1–6. http://dx.doi.org/10.1016/s0921-5093(01)01869-x.

Full text

APA, Harvard, Vancouver, ISO, and other styles

17

Rodriguez, A., D. B. Dunson, and A. E. Gelfand. "Bayesian nonparametric functional data analysis through density estimation." Biometrika 96, no. 1 (January 24, 2009): 149–62. http://dx.doi.org/10.1093/biomet/asn054.

Full text

APA, Harvard, Vancouver, ISO, and other styles

18

Stoll, Lindy K., Marek Z. Zgierski, and Pawel M. Kozlowski. "Density Functional Theory Analysis of Nickel Octaethylporphyrin Ruffling." Journal of Physical Chemistry A 106, no. 1 (January 2002): 170–75. http://dx.doi.org/10.1021/jp012416k.

Full text

APA, Harvard, Vancouver, ISO, and other styles

19

SWEATMAN, M. B. "Analysis of free energy functional density expansion theories." Molecular Physics 98, no. 9 (May 10, 2000): 573–81. http://dx.doi.org/10.1080/00268970009483324.

Full text

APA, Harvard, Vancouver, ISO, and other styles

20

Lin, Lin, Jianfeng Lu, and Lexing Ying. "Numerical methods for Kohn–Sham density functional theory." Acta Numerica 28 (May 1, 2019): 405–539. http://dx.doi.org/10.1017/s0962492919000047.

Full text

Abstract:

Kohn–Sham density functional theory (DFT) is the most widely used electronic structure theory. Despite significant progress in the past few decades, the numerical solution of Kohn–Sham DFT problems remains challenging, especially for large-scale systems. In this paper we review the basics as well as state-of-the-art numerical methods, and focus on the unique numerical challenges of DFT.

APA, Harvard, Vancouver, ISO, and other styles

21

Setzer, William. "Conformational Analysis of Thioether Musks Using Density Functional Theory." International Journal of Molecular Sciences 10, no. 8 (August 4, 2009): 3488–501. http://dx.doi.org/10.3390/ijms10083488.

Full text

APA, Harvard, Vancouver, ISO, and other styles

22

Zhurakivsky, R. O., and D. M. Hovorun. "Complete conformational analysis of deoxyadenosine by density functional theory." Biopolymers and Cell 23, no. 1 (January 20, 2007): 45–53. http://dx.doi.org/10.7124/bc.000755.

Full text

APA, Harvard, Vancouver, ISO, and other styles

23

Kneip, Alois, and Klaus J. Utikal. "Inference for Density Families Using Functional Principal Component Analysis." Journal of the American Statistical Association 96, no. 454 (June 2001): 519–42. http://dx.doi.org/10.1198/016214501753168235.

Full text

APA, Harvard, Vancouver, ISO, and other styles

24

Andruniow, Tadeusz, Marek Z. Zgierski, and Pawel M. Kozlowski. "Density Functional Theory Analysis of Stereoelectronic Properties of Cobalamins†." Journal of Physical Chemistry B 104, no. 46 (November 2000): 10921–27. http://dx.doi.org/10.1021/jp000810x.

Full text

APA, Harvard, Vancouver, ISO, and other styles

25

Carvalho, B. G., C. A. Téllez Soto, A. A. Martin, and P. P. Favero. "Analysis of DNA Nanosensors Interactions via Density Functional Theory." Sensor Letters 13, no. 4 (April 1, 2015): 318–23. http://dx.doi.org/10.1166/sl.2015.3437.

Full text

APA, Harvard, Vancouver, ISO, and other styles

26

Harbola, Manoj K., and Arup Banerjee. "Analysis of causality in time-dependent density-functional theory." Physical Review A 60, no. 6 (December 1, 1999): 5101–4. http://dx.doi.org/10.1103/physreva.60.5101.

Full text

APA, Harvard, Vancouver, ISO, and other styles

27

Peng, Yuan, Zhen Zhang, Thien Viet Pham, Yang Zhao, Ping Wu, and Junling Wang. "Density functional theory analysis of dopants in cupric oxide." Journal of Applied Physics 111, no. 10 (May 15, 2012): 103708. http://dx.doi.org/10.1063/1.4719059.

Full text

APA, Harvard, Vancouver, ISO, and other styles

28

Huzayyin, A., S. Boggs, and R. Ramprasad. "Density functional analysis of chemical impurities in dielectric polyethylene." IEEE Transactions on Dielectrics and Electrical Insulation 17, no. 3 (June 2010): 926–30. http://dx.doi.org/10.1109/tdei.2010.5492268.

Full text

APA, Harvard, Vancouver, ISO, and other styles

29

Braun, Dieter, and Arnout Ceulemans. "Complete Density Functional Normal Coordinate Analysis of Dichlorosilicon Porphyrazine." Journal of Physical Chemistry 99, no. 28 (July 1995): 11101–14. http://dx.doi.org/10.1021/j100028a010.

Full text

APA, Harvard, Vancouver, ISO, and other styles

30

Ess, Daniel H., Shubin Liu, and Frank De Proft. "Density Functional Steric Analysis of Linear and Branched Alkanes." Journal of Physical Chemistry A 114, no. 49 (December 16, 2010): 12952–57. http://dx.doi.org/10.1021/jp108577g.

Full text

APA, Harvard, Vancouver, ISO, and other styles

31

Yoshida, Hiroshi, Akito Ehara, and Hiroatsu Matsuura. "Density functional vibrational analysis using wavenumber-linear scale factors." Chemical Physics Letters 325, no. 4 (July 2000): 477–83. http://dx.doi.org/10.1016/s0009-2614(00)00680-1.

Full text

APA, Harvard, Vancouver, ISO, and other styles

32

Beyhan, S. Maya, Andreas W. Götz, and Lucas Visscher. "Bond energy decomposition analysis for subsystem density functional theory." Journal of Chemical Physics 138, no. 9 (March 7, 2013): 094113. http://dx.doi.org/10.1063/1.4793629.

Full text

APA, Harvard, Vancouver, ISO, and other styles

33

Huang, Ying, Ai-Guo Zhong, Qinsong Yang, and Shubin Liu. "Origin of anomeric effect: A density functional steric analysis." Journal of Chemical Physics 134, no. 8 (February 28, 2011): 084103. http://dx.doi.org/10.1063/1.3555760.

Full text

APA, Harvard, Vancouver, ISO, and other styles

34

Schlücker, S., A. Szeghalmi, M. Schmitt, J. Popp, and W. Kiefer. "Density functional and vibrational spectroscopic analysis of β-carotene." Journal of Raman Spectroscopy 34, no. 6 (June 2003): 413–19. http://dx.doi.org/10.1002/jrs.1013.

Full text

APA, Harvard, Vancouver, ISO, and other styles

35

Asadullayeva, S. G., N. A. Ismayilova, N. T. Mamedov, A. H. Bayramov, M. A. Musayev, Q. Y. Eyyubov, E. K. Kasumova, I. G. Afandiyeva, and Kh O. Sadig. "Photoluminescence and density functional theory analysis of BaTio3: Mn." Solid State Communications 372 (October 2023): 115307. http://dx.doi.org/10.1016/j.ssc.2023.115307.

Full text

APA, Harvard, Vancouver, ISO, and other styles

36

Shimazaki, Tomomi, and Momoji Kubo. "Efficient density functional theory calculations with weak hydrogen quantum effect: Electron density analysis." Chemical Physics Letters 525-526 (February 2012): 134–39. http://dx.doi.org/10.1016/j.cplett.2011.12.059.

Full text

APA, Harvard, Vancouver, ISO, and other styles

37

Leon, Lider, Ralph C. Smith, William S. Oates, and Paul Miles. "Analysis of a multi-axial quantum-informed ferroelectric continuum model: Part 2—sensitivity analysis." Journal of Intelligent Material Systems and Structures 29, no. 13 (July 10, 2018): 2840–60. http://dx.doi.org/10.1177/1045389x18781024.

Full text

Abstract:

We illustrate the use of global sensitivity analysis, and a parameter subset selection algorithm based on local sensitivity analysis, to quantify the relative influence of parameters in polarization and electrostrictive energy relations for a quantum-informed, single-domain, ferroelectric material model. A motivating objective is to determine which parameters are identifiable or influential in the sense that they are uniquely determined by density functional theory–generated data. Noninfluential parameters will be fixed at nominal values for subsequent Bayesian inference, uncertainty propagation, and material design since variations in these parameters are minimally reflected in responses. Whereas global sensitivity analysis is typically based on the assumption of mutually independent, uniformly distributed parameters, we demonstrate that inherent parameter correlations must be accommodated to achieve correct interpretations of parameter influence. For the considered energy functionals, we demonstrate that all of the parameters are influential and will be informed by density functional theory–simulated data.

APA, Harvard, Vancouver, ISO, and other styles

38

Pusateri, Fabio, and Israel Michael Sigal. "Long-Time Behaviour of Time-Dependent Density Functional Theory." Archive for Rational Mechanics and Analysis 241, no. 1 (May 6, 2021): 447–73. http://dx.doi.org/10.1007/s00205-021-01656-1.

Full text

APA, Harvard, Vancouver, ISO, and other styles

39

Sen, K. D., and F. Javier Luque. "Electrostatic exchange-correlation charge density in Be and Ne: quantal density functional theoretic analysis." Theoretical Chemistry Accounts 114, no. 1-3 (June 15, 2005): 124–28. http://dx.doi.org/10.1007/s00214-005-0652-1.

Full text

APA, Harvard, Vancouver, ISO, and other styles

40

Fux, Samuel, Karin Kiewisch, Christoph R. Jacob, Johannes Neugebauer, and Markus Reiher. "Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds." Chemical Physics Letters 461, no. 4-6 (August 2008): 353–59. http://dx.doi.org/10.1016/j.cplett.2008.07.038.

Full text

APA, Harvard, Vancouver, ISO, and other styles

41

Koo, Hyun-Joo. "Density Functional Analysis of the Spin Exchange Interactions in VOSb2O4." Bulletin of the Korean Chemical Society 33, no. 7 (July 20, 2012): 2338–40. http://dx.doi.org/10.5012/bkcs.2012.33.7.2338.

Full text

APA, Harvard, Vancouver, ISO, and other styles

42

Strømsheim, Marie D., Naveen Kumar, Sonia Coriani, Espen Sagvolden, Andrew M. Teale, and Trygve Helgaker. "Dispersion interactions in density-functional theory: An adiabatic-connection analysis." Journal of Chemical Physics 135, no. 19 (November 21, 2011): 194109. http://dx.doi.org/10.1063/1.3660357.

Full text

APA, Harvard, Vancouver, ISO, and other styles

43

Ying, Zhang, Yin Wen, Zhang Peng, Xu Chang-Ye, Han Sheng-Hao, and Li Ji-Chen. "Vibrational analysis of L-serine using the density functional theory." Chinese Physics 14, no. 12 (November 30, 2005): 2585–89. http://dx.doi.org/10.1088/1009-1963/14/12/033.

Full text

APA, Harvard, Vancouver, ISO, and other styles

44

Alekseev, E. V., L. A. Gribov, and S. G. Ivanov. "Possibilities of Density Functional Theory in Standardless Quantitative Spectral Analysis." Journal of Analytical Chemistry 59, no. 5 (May 2004): 407–11. http://dx.doi.org/10.1023/b:janc.0000026228.99578.cc.

Full text

APA, Harvard, Vancouver, ISO, and other styles

45

Wang, Z. H., J. Xiang, W. H. Long, and Z. P. Li. "Covariant density functional analysis of shape evolution inN= 40 isotones." Journal of Physics G: Nuclear and Particle Physics 42, no. 4 (February 16, 2015): 045108. http://dx.doi.org/10.1088/0954-3899/42/4/045108.

Full text

APA, Harvard, Vancouver, ISO, and other styles

46

Murarka, Rajesh K., and Biman Bagchi. "Heterogeneous relaxation in supercooled liquids: A density functional theory analysis." Journal of Chemical Physics 115, no. 12 (September 22, 2001): 5513–20. http://dx.doi.org/10.1063/1.1396849.

Full text

APA, Harvard, Vancouver, ISO, and other styles

47

TOGIYA, Kazuaki, Shigenobu OGATA, and Yoji SHIBUTANI. "503 Quasicontinuum Finite Element Analysis based on Density Functional Theory." Proceedings of Conference of Kansai Branch 2005.80 (2005): _5–5_—_5–6_. http://dx.doi.org/10.1299/jsmekansai.2005.80._5-5_.

Full text

APA, Harvard, Vancouver, ISO, and other styles

48

Calvo, Sergio R., and Perla B. Balbuena. "Density functional theory analysis of reactivity of PtxPdy alloy clusters." Surface Science 601, no. 1 (January 2007): 165–71. http://dx.doi.org/10.1016/j.susc.2006.09.017.

Full text

APA, Harvard, Vancouver, ISO, and other styles

49

Moussa, Jonathan E., Peter A. Schultz, and James R. Chelikowsky. "Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space." Journal of Chemical Physics 136, no. 20 (May 28, 2012): 204117. http://dx.doi.org/10.1063/1.4722993.

Full text

APA, Harvard, Vancouver, ISO, and other styles

50

Lu, Xiya, Juan Duchimaza-Heredia, and Qiang Cui. "Analysis of Density Functional Tight Binding with Natural Bonding Orbitals." Journal of Physical Chemistry A 123, no. 34 (August 2, 2019): 7439–53. http://dx.doi.org/10.1021/acs.jpca.9b05072.

Full text

APA, Harvard, Vancouver, ISO, and other styles

We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!