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Artykuły w czasopismach na temat „Density functional analysis”

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Data publikacji: 18 maja 2024

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1

Das, M. P., i J. Mahanty. "Density-functional analysis of Wigner crystallization". Physical Review B 38, nr 8 (15.09.1988): 5713–15. http://dx.doi.org/10.1103/physrevb.38.5713.

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2

Laird, Brian B., John D. McCoy i A. D. J. Haymet. "Density functional theory of freezing: Analysis of crystal density". Journal of Chemical Physics 87, nr 9 (listopad 1987): 5449–56. http://dx.doi.org/10.1063/1.453663.

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3

Vuckovic, Stefan, Suhwan Song, John Kozlowski, Eunji Sim i Kieron Burke. "Density Functional Analysis: The Theory of Density-Corrected DFT". Journal of Chemical Theory and Computation 15, nr 12 (4.11.2019): 6636–46. http://dx.doi.org/10.1021/acs.jctc.9b00826.

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4

Sahni, Viraht, K. P. Bohnen i Manoj K. Harbola. "Analysis of the local-density approximation of density-functional theory". Physical Review A 37, nr 6 (1.03.1988): 1895–907. http://dx.doi.org/10.1103/physreva.37.1895.

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5

Zupan, Ale?, John P. Perdew, Kieron Burke i Mauro Caus�. "Density-gradient analysis for density functional theory: Application to atoms". International Journal of Quantum Chemistry 61, nr 5 (1997): 835–45. http://dx.doi.org/10.1002/(sici)1097-461x(1997)61:5<835::aid-qua9>3.0.co;2-x.

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6

Yang, Weitao, i John E. Harriman. "Analysis of the kinetic energy functional in density functional theory". Journal of Chemical Physics 84, nr 6 (15.03.1986): 3320–23. http://dx.doi.org/10.1063/1.450265.

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7

Schunck, Nicolas, Jordan D. McDonnell, Jason Sarich, Stefan M. Wild i Dave Higdon. "Error analysis in nuclear density functional theory". Journal of Physics G: Nuclear and Particle Physics 42, nr 3 (5.02.2015): 034024. http://dx.doi.org/10.1088/0954-3899/42/3/034024.

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8

Fedorov, Dmitri G. "Partition Analysis for Density-Functional Tight-Binding". Journal of Physical Chemistry A 124, nr 49 (12.11.2020): 10346–58. http://dx.doi.org/10.1021/acs.jpca.0c08204.

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9

Csonka, Gábor I., i Imre G. Csizmadia. "Density functional conformational analysis of 1,2-ethanediol". Chemical Physics Letters 243, nr 5-6 (wrzesień 1995): 419–28. http://dx.doi.org/10.1016/0009-2614(95)00846-v.

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10

Jankowski, K., K. Nowakowski, I. Grabowski i J. Wasilewski. "Coverage of dynamic correlation effects by density functional theory functionals: Density-based analysis for neon". Journal of Chemical Physics 130, nr 16 (28.04.2009): 164102. http://dx.doi.org/10.1063/1.3116157.

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11

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

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12

Walden, Susan E., i 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, nr 12 (1996): 2653–62. http://dx.doi.org/10.1039/p29960002653.

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13

Napiórkowska, Ewa, Łukasz Szeleszczuk, Katarzyna Milcarz i Dariusz Maciej Pisklak. "Density Functional Theory and Density Functional Tight Binding Studies of Thiamine Hydrochloride Hydrates". Molecules 28, nr 22 (9.11.2023): 7497. http://dx.doi.org/10.3390/molecules28227497.

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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.
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14

Weeks, Colin L., Ariel D. Anbar, Laura E. Wasylenki i Thomas G. Spiro. "Density Functional Theory Analysis of Molybdenum Isotope Fractionation". Journal of Physical Chemistry A 112, nr 42 (23.10.2008): 10703–4. http://dx.doi.org/10.1021/jp807974c.

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15

Weeks, Colin L., Ariel D. Anbar, Laura E. Wasylenki i Thomas G. Spiro. "Density Functional Theory Analysis of Molybdenum Isotope Fractionation†". Journal of Physical Chemistry A 111, nr 49 (grudzień 2007): 12434–38. http://dx.doi.org/10.1021/jp074318q.

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16

Gohda, Y., Y. Nakamura, K. Watanabe i S. Watanabe. "Density functional analysis of field emission from metals". Materials Science and Engineering: A 327, nr 1 (kwiecień 2002): 1–6. http://dx.doi.org/10.1016/s0921-5093(01)01869-x.

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17

Rodriguez, A., D. B. Dunson i A. E. Gelfand. "Bayesian nonparametric functional data analysis through density estimation". Biometrika 96, nr 1 (24.01.2009): 149–62. http://dx.doi.org/10.1093/biomet/asn054.

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18

Stoll, Lindy K., Marek Z. Zgierski i Pawel M. Kozlowski. "Density Functional Theory Analysis of Nickel Octaethylporphyrin Ruffling". Journal of Physical Chemistry A 106, nr 1 (styczeń 2002): 170–75. http://dx.doi.org/10.1021/jp012416k.

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19

SWEATMAN, M. B. "Analysis of free energy functional density expansion theories". Molecular Physics 98, nr 9 (10.05.2000): 573–81. http://dx.doi.org/10.1080/00268970009483324.

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20

Lin, Lin, Jianfeng Lu i Lexing Ying. "Numerical methods for Kohn–Sham density functional theory". Acta Numerica 28 (1.05.2019): 405–539. http://dx.doi.org/10.1017/s0962492919000047.

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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.
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21

Setzer, William. "Conformational Analysis of Thioether Musks Using Density Functional Theory". International Journal of Molecular Sciences 10, nr 8 (4.08.2009): 3488–501. http://dx.doi.org/10.3390/ijms10083488.

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22

Zhurakivsky, R. O., i D. M. Hovorun. "Complete conformational analysis of deoxyadenosine by density functional theory". Biopolymers and Cell 23, nr 1 (20.01.2007): 45–53. http://dx.doi.org/10.7124/bc.000755.

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23

Kneip, Alois, i Klaus J. Utikal. "Inference for Density Families Using Functional Principal Component Analysis". Journal of the American Statistical Association 96, nr 454 (czerwiec 2001): 519–42. http://dx.doi.org/10.1198/016214501753168235.

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24

Andruniow, Tadeusz, Marek Z. Zgierski i Pawel M. Kozlowski. "Density Functional Theory Analysis of Stereoelectronic Properties of Cobalamins†". Journal of Physical Chemistry B 104, nr 46 (listopad 2000): 10921–27. http://dx.doi.org/10.1021/jp000810x.

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25

Carvalho, B. G., C. A. Téllez Soto, A. A. Martin i P. P. Favero. "Analysis of DNA Nanosensors Interactions via Density Functional Theory". Sensor Letters 13, nr 4 (1.04.2015): 318–23. http://dx.doi.org/10.1166/sl.2015.3437.

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26

Harbola, Manoj K., i Arup Banerjee. "Analysis of causality in time-dependent density-functional theory". Physical Review A 60, nr 6 (1.12.1999): 5101–4. http://dx.doi.org/10.1103/physreva.60.5101.

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27

Peng, Yuan, Zhen Zhang, Thien Viet Pham, Yang Zhao, Ping Wu i Junling Wang. "Density functional theory analysis of dopants in cupric oxide". Journal of Applied Physics 111, nr 10 (15.05.2012): 103708. http://dx.doi.org/10.1063/1.4719059.

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28

Huzayyin, A., S. Boggs i R. Ramprasad. "Density functional analysis of chemical impurities in dielectric polyethylene". IEEE Transactions on Dielectrics and Electrical Insulation 17, nr 3 (czerwiec 2010): 926–30. http://dx.doi.org/10.1109/tdei.2010.5492268.

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29

Braun, Dieter, i Arnout Ceulemans. "Complete Density Functional Normal Coordinate Analysis of Dichlorosilicon Porphyrazine". Journal of Physical Chemistry 99, nr 28 (lipiec 1995): 11101–14. http://dx.doi.org/10.1021/j100028a010.

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30

Ess, Daniel H., Shubin Liu i Frank De Proft. "Density Functional Steric Analysis of Linear and Branched Alkanes". Journal of Physical Chemistry A 114, nr 49 (16.12.2010): 12952–57. http://dx.doi.org/10.1021/jp108577g.

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31

Yoshida, Hiroshi, Akito Ehara i Hiroatsu Matsuura. "Density functional vibrational analysis using wavenumber-linear scale factors". Chemical Physics Letters 325, nr 4 (lipiec 2000): 477–83. http://dx.doi.org/10.1016/s0009-2614(00)00680-1.

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32

Beyhan, S. Maya, Andreas W. Götz i Lucas Visscher. "Bond energy decomposition analysis for subsystem density functional theory". Journal of Chemical Physics 138, nr 9 (7.03.2013): 094113. http://dx.doi.org/10.1063/1.4793629.

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33

Huang, Ying, Ai-Guo Zhong, Qinsong Yang i Shubin Liu. "Origin of anomeric effect: A density functional steric analysis". Journal of Chemical Physics 134, nr 8 (28.02.2011): 084103. http://dx.doi.org/10.1063/1.3555760.

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34

Schlücker, S., A. Szeghalmi, M. Schmitt, J. Popp i W. Kiefer. "Density functional and vibrational spectroscopic analysis of β-carotene". Journal of Raman Spectroscopy 34, nr 6 (czerwiec 2003): 413–19. http://dx.doi.org/10.1002/jrs.1013.

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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 i Kh O. Sadig. "Photoluminescence and density functional theory analysis of BaTio3: Mn". Solid State Communications 372 (październik 2023): 115307. http://dx.doi.org/10.1016/j.ssc.2023.115307.

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36

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

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37

Leon, Lider, Ralph C. Smith, William S. Oates i Paul Miles. "Analysis of a multi-axial quantum-informed ferroelectric continuum model: Part 2—sensitivity analysis". Journal of Intelligent Material Systems and Structures 29, nr 13 (10.07.2018): 2840–60. http://dx.doi.org/10.1177/1045389x18781024.

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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.
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38

Pusateri, Fabio, i Israel Michael Sigal. "Long-Time Behaviour of Time-Dependent Density Functional Theory". Archive for Rational Mechanics and Analysis 241, nr 1 (6.05.2021): 447–73. http://dx.doi.org/10.1007/s00205-021-01656-1.

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39

Sen, K. D., i F. Javier Luque. "Electrostatic exchange-correlation charge density in Be and Ne: quantal density functional theoretic analysis". Theoretical Chemistry Accounts 114, nr 1-3 (15.06.2005): 124–28. http://dx.doi.org/10.1007/s00214-005-0652-1.

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40

Fux, Samuel, Karin Kiewisch, Christoph R. Jacob, Johannes Neugebauer i Markus Reiher. "Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds". Chemical Physics Letters 461, nr 4-6 (sierpień 2008): 353–59. http://dx.doi.org/10.1016/j.cplett.2008.07.038.

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41

Koo, Hyun-Joo. "Density Functional Analysis of the Spin Exchange Interactions in VOSb2O4". Bulletin of the Korean Chemical Society 33, nr 7 (20.07.2012): 2338–40. http://dx.doi.org/10.5012/bkcs.2012.33.7.2338.

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42

Strømsheim, Marie D., Naveen Kumar, Sonia Coriani, Espen Sagvolden, Andrew M. Teale i Trygve Helgaker. "Dispersion interactions in density-functional theory: An adiabatic-connection analysis". Journal of Chemical Physics 135, nr 19 (21.11.2011): 194109. http://dx.doi.org/10.1063/1.3660357.

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43

Ying, Zhang, Yin Wen, Zhang Peng, Xu Chang-Ye, Han Sheng-Hao i Li Ji-Chen. "Vibrational analysis of L-serine using the density functional theory". Chinese Physics 14, nr 12 (30.11.2005): 2585–89. http://dx.doi.org/10.1088/1009-1963/14/12/033.

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44

Alekseev, E. V., L. A. Gribov i S. G. Ivanov. "Possibilities of Density Functional Theory in Standardless Quantitative Spectral Analysis". Journal of Analytical Chemistry 59, nr 5 (maj 2004): 407–11. http://dx.doi.org/10.1023/b:janc.0000026228.99578.cc.

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45

Wang, Z. H., J. Xiang, W. H. Long i Z. P. Li. "Covariant density functional analysis of shape evolution inN= 40 isotones". Journal of Physics G: Nuclear and Particle Physics 42, nr 4 (16.02.2015): 045108. http://dx.doi.org/10.1088/0954-3899/42/4/045108.

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46

Murarka, Rajesh K., i Biman Bagchi. "Heterogeneous relaxation in supercooled liquids: A density functional theory analysis". Journal of Chemical Physics 115, nr 12 (22.09.2001): 5513–20. http://dx.doi.org/10.1063/1.1396849.

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47

TOGIYA, Kazuaki, Shigenobu OGATA i 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_.

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48

Calvo, Sergio R., i Perla B. Balbuena. "Density functional theory analysis of reactivity of PtxPdy alloy clusters". Surface Science 601, nr 1 (styczeń 2007): 165–71. http://dx.doi.org/10.1016/j.susc.2006.09.017.

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49

Moussa, Jonathan E., Peter A. Schultz i James R. Chelikowsky. "Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space". Journal of Chemical Physics 136, nr 20 (28.05.2012): 204117. http://dx.doi.org/10.1063/1.4722993.

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50

Lu, Xiya, Juan Duchimaza-Heredia i Qiang Cui. "Analysis of Density Functional Tight Binding with Natural Bonding Orbitals". Journal of Physical Chemistry A 123, nr 34 (2.08.2019): 7439–53. http://dx.doi.org/10.1021/acs.jpca.9b05072.

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