Статті в журналах з теми "Density functional analysis"
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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.
Повний текст джерелаLaird, 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.
Повний текст джерелаVuckovic, 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.
Повний текст джерелаSahni, 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.
Повний текст джерелаZupan, 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.
Повний текст джерелаYang, 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.
Повний текст джерелаSchunck, 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.
Повний текст джерелаFedorov, 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.
Повний текст джерелаCsonka, 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.
Повний текст джерелаJankowski, 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.
Повний текст джерелаBehr, 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.
Повний текст джерелаWalden, 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.
Повний текст джерелаNapiórkowska, 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.
Повний текст джерелаWeeks, 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.
Повний текст джерелаWeeks, 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.
Повний текст джерелаGohda, 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.
Повний текст джерелаRodriguez, 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.
Повний текст джерелаStoll, 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.
Повний текст джерелаSWEATMAN, 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.
Повний текст джерелаLin, 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.
Повний текст джерелаSetzer, 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.
Повний текст джерелаZhurakivsky, 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.
Повний текст джерелаKneip, 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.
Повний текст джерелаAndruniow, 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.
Повний текст джерелаCarvalho, 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.
Повний текст джерелаHarbola, 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.
Повний текст джерелаPeng, 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.
Повний текст джерелаHuzayyin, 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.
Повний текст джерелаBraun, 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.
Повний текст джерелаEss, 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.
Повний текст джерелаYoshida, 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.
Повний текст джерелаBeyhan, 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.
Повний текст джерелаHuang, 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.
Повний текст джерелаSchlücker, S., A. Szeghalmi, M. Schmitt, J. Popp та W. Kiefer. "Density functional and vibrational spectroscopic analysis of β-carotene". Journal of Raman Spectroscopy 34, № 6 (червень 2003): 413–19. http://dx.doi.org/10.1002/jrs.1013.
Повний текст джерелаAsadullayeva, 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.
Повний текст джерелаShimazaki, 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.
Повний текст джерелаLeon, 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.
Повний текст джерелаPusateri, 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.
Повний текст джерелаSen, 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.
Повний текст джерелаFux, 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.
Повний текст джерелаKoo, 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.
Повний текст джерелаStrømsheim, 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.
Повний текст джерелаYing, 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.
Повний текст джерелаAlekseev, 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.
Повний текст джерелаWang, 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.
Повний текст джерелаMurarka, 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.
Повний текст джерелаTOGIYA, 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_.
Повний текст джерелаCalvo, 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.
Повний текст джерелаMoussa, 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.
Повний текст джерелаLu, 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.
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