Статті в журналах з теми "Periodic density functional theory"
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Genova, Alessandro, Davide Ceresoli, and Michele Pavanello. "Periodic subsystem density-functional theory." Journal of Chemical Physics 141, no. 17 (November 7, 2014): 174101. http://dx.doi.org/10.1063/1.4897559.
Повний текст джерелаRing, P. "Covariant density functional theory for rare isotopes." HNPS Proceedings 14 (December 5, 2019): 25. http://dx.doi.org/10.12681/hnps.2244.
Повний текст джерелаMcFarland, John, and Efstratios Manousakis. "Imaginary-time time-dependent density functional theory for periodic systems." Journal of Physics: Condensed Matter 33, no. 5 (November 10, 2020): 055903. http://dx.doi.org/10.1088/1361-648x/abbe7e.
Повний текст джерелаRozanska, Xavier, Mayela García-Sánchez, Emiel J. M. Hensen, and Rutger A. Van Santen. "A periodic density functional theory study of gallium-exchanged mordenite." Comptes Rendus Chimie 8, no. 3-4 (March 2005): 509–20. http://dx.doi.org/10.1016/j.crci.2004.11.013.
Повний текст джерелаSansone, Giuseppe, Bartolomeo Civalleri, Denis Usvyat, Julien Toulouse, Kamal Sharkas, and Lorenzo Maschio. "Range-separated double-hybrid density-functional theory applied to periodic systems." Journal of Chemical Physics 143, no. 10 (September 14, 2015): 102811. http://dx.doi.org/10.1063/1.4922996.
Повний текст джерелаChen, Zhao-Xu, Chun-Gen Liu, Yi Chen, and Yuan-Sheng Jiang. "Theoretical investigation on BaTiO3 with periodic density functional theory BLYP method." Chemical Physics 270, no. 2 (August 2001): 253–61. http://dx.doi.org/10.1016/s0301-0104(01)00400-1.
Повний текст джерелаLin, Zijing. "Pulay forces in density functional theory for periodic and molecular systems." Physics Letters A 299, no. 4 (July 2002): 413–17. http://dx.doi.org/10.1016/s0375-9601(02)00615-1.
Повний текст джерелаGavini, Vikram, Jaroslaw Knap, Kaushik Bhattacharya, and Michael Ortiz. "Non-periodic finite-element formulation of orbital-free density functional theory." Journal of the Mechanics and Physics of Solids 55, no. 4 (April 2007): 669–96. http://dx.doi.org/10.1016/j.jmps.2006.09.011.
Повний текст джерелаSuryanarayana, Phanish, Vikram Gavini, Thomas Blesgen, Kaushik Bhattacharya, and Michael Ortiz. "Non-periodic finite-element formulation of Kohn–Sham density functional theory." Journal of the Mechanics and Physics of Solids 58, no. 2 (February 2010): 256–80. http://dx.doi.org/10.1016/j.jmps.2009.10.002.
Повний текст джерелаTowler, Michael D., Ales Zupan, and Mauro Causà. "Density functional theory in periodic systems using local Gaussian basis sets." Computer Physics Communications 98, no. 1-2 (October 1996): 181–205. http://dx.doi.org/10.1016/0010-4655(96)00078-1.
Повний текст джерелаYong, Yongliang, Xiping Hao, Chao Li, Xiaohong Li, Tongwei Li, Hongling Cui, and Shijie Lv. "Density functional studies of small silicon clusters adsorbed on graphene." RSC Advances 5, no. 48 (2015): 38680–89. http://dx.doi.org/10.1039/c5ra02081f.
Повний текст джерелаKenge, Nivedita, Sameer Pitale, and Kavita Joshi. "The nature of electrophilic oxygen: Insights from periodic density functional theory investigations." Surface Science 679 (January 2019): 188–95. http://dx.doi.org/10.1016/j.susc.2018.09.009.
Повний текст джерелаZhao, Rui-Sheng, Jing-Shuang Dang, Tao Yang, and Xiang Zhao. "Density functional theory study on configurations and electronic properties of periodic nanoridges." Computational Materials Science 77 (September 2013): 312–15. http://dx.doi.org/10.1016/j.commatsci.2013.04.019.
Повний текст джерелаGhosh, Swarnava, and Phanish Suryanarayana. "Higher-order finite-difference formulation of periodic Orbital-free Density Functional Theory." Journal of Computational Physics 307 (February 2016): 634–52. http://dx.doi.org/10.1016/j.jcp.2015.12.027.
Повний текст джерелаMavrikakis, M., D. J. Doren, and M. A. Barteau. "Density Functional Theory Calculations for Simple Oxametallacycles: Trends across the Periodic Table." Journal of Physical Chemistry B 102, no. 2 (January 1998): 394–99. http://dx.doi.org/10.1021/jp971450p.
Повний текст джерелаLuber, Sandra. "Local electric dipole moments for periodic systems via density functional theory embedding." Journal of Chemical Physics 141, no. 23 (December 21, 2014): 234110. http://dx.doi.org/10.1063/1.4903828.
Повний текст джерелаReckien, Werner, Florian Janetzko, Michael F. Peintinger, and Thomas Bredow. "Implementation of empirical dispersion corrections to density functional theory for periodic systems." Journal of Computational Chemistry 33, no. 25 (June 8, 2012): 2023–31. http://dx.doi.org/10.1002/jcc.23037.
Повний текст джерелаDemir, Hakan, Jeffery A. Greathouse, Chad L. Staiger, John J. Perry IV, Mark D. Allendorf, and David S. Sholl. "DFT-based force field development for noble gas adsorption in metal organic frameworks." Journal of Materials Chemistry A 3, no. 46 (2015): 23539–48. http://dx.doi.org/10.1039/c5ta06201b.
Повний текст джерелаChachiyo, Teepanis, and Hathaithip Chachiyo. "Simple and Accurate Exchange Energy for Density Functional Theory." Molecules 25, no. 15 (July 31, 2020): 3485. http://dx.doi.org/10.3390/molecules25153485.
Повний текст джерелаKabengele, Tilas, and Erin R. Johnson. "Theoretical modeling of structural superlubricity in rotated bilayer graphene, hexagonal boron nitride, molybdenum disulfide, and blue phosphorene." Nanoscale 13, no. 34 (2021): 14399–407. http://dx.doi.org/10.1039/d1nr03001a.
Повний текст джерелаGuerrero-Sánchez, J., M. Lopez-Fuentes, F. Sánchez-Ochoa, Noboru Takeuchi, and Gregorio H. Cocoletzi. "Nitrogen induced phosphorene formation on the boron phosphide (111) surface: a density functional theory study." RSC Advances 6, no. 110 (2016): 108621–26. http://dx.doi.org/10.1039/c6ra23369d.
Повний текст джерелаWang, Hui, Jing-Yao Liu, Zhifang Chai, and Dongqi Wang. "Hydrocarbon chain growth and hydrogenation on V(100): a density functional theory study." RSC Advances 5, no. 7 (2015): 4909–17. http://dx.doi.org/10.1039/c4ra15368e.
Повний текст джерелаGolosnaya, Maria N., Nadezhda A. Nikitina, Daria A. Pichugina, Nikolay E. Kuz’menko, and Vasily V. Kaichev. "SIMULATION OF VANADIUM OXIDE STRUCTURE ON ANATASE SURFACE BY DENSITY FUNCTIONAL THEORY." IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENII KHIMIYA KHIMICHESKAYA TEKHNOLOGIYA 62, no. 4 (April 7, 2019): 82–86. http://dx.doi.org/10.6060/ivkkt.20196204.5974i.
Повний текст джерелаŁazarski, Roman, Asbjörn M. Burow, and Marek Sierka. "Density Functional Theory for Molecular and Periodic Systems Using Density Fitting and Continuous Fast Multipole Methods." Journal of Chemical Theory and Computation 11, no. 7 (June 11, 2015): 3029–41. http://dx.doi.org/10.1021/acs.jctc.5b00252.
Повний текст джерелаTian, Xinxin, Tao Wang, and Haijun Jiao. "Mechanism of coverage dependent CO adsorption and dissociation on the Mo(100) surface." Physical Chemistry Chemical Physics 19, no. 3 (2017): 2186–92. http://dx.doi.org/10.1039/c6cp08129k.
Повний текст джерелаWang, Zishen, and Xiao-Fang Chen. "A periodic density functional theory study on methanol adsorption in HSAPO-34 zeolites." Chemical Physics Letters 771 (May 2021): 138532. http://dx.doi.org/10.1016/j.cplett.2021.138532.
Повний текст джерелаRozanska, X., L. A. M. M. Barbosa, and R. A. van Santen. "A Periodic Density Functional Theory Study of Cumene Formation Catalyzed by H-Mordenite†." Journal of Physical Chemistry B 109, no. 6 (February 2005): 2203–11. http://dx.doi.org/10.1021/jp049227x.
Повний текст джерелаRamírez-Solís, A., C. M. Zicovich-Wilson, and B. Kirtman. "Periodic Hartree-Fock and density functional theory calculations for Li-doped polyacetylene chains." Journal of Chemical Physics 124, no. 24 (June 28, 2006): 244703. http://dx.doi.org/10.1063/1.2208363.
Повний текст джерелаLiu, Yan, Zhen Hua Li, Jing Lu, and Kang-Nian Fan. "Periodic Density Functional Theory Study of Propane Dehydrogenation over Perfect Ga2O3(100) Surface." Journal of Physical Chemistry C 112, no. 51 (December 4, 2008): 20382–92. http://dx.doi.org/10.1021/jp807864z.
Повний текст джерелаChulhai, Dhabih V., and Jason D. Goodpaster. "Projection-Based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems." Journal of Chemical Theory and Computation 14, no. 4 (March 2018): 1928–42. http://dx.doi.org/10.1021/acs.jctc.7b01154.
Повний текст джерелаRozanska, X. "A periodic density functional theory study of thiophenic derivative cracking catalyzed by mordenite." Journal of Catalysis 215, no. 1 (April 1, 2003): 20–29. http://dx.doi.org/10.1016/s0021-9517(02)00148-3.
Повний текст джерелаDai, Guo-Liang, Zhi-Pan Liu, Wen-Ning Wang, Jing Lu, and Kang-Nian Fan. "Oxidative Dehydrogenation of Ethane over V2O5(001): A Periodic Density Functional Theory Study." Journal of Physical Chemistry C 112, no. 10 (March 2008): 3719–25. http://dx.doi.org/10.1021/jp075843s.
Повний текст джерелаBentarcurt, Yenner L., Mónica Calatayud, Jaime Klapp, and Fernando Ruette. "Periodic density functional theory study of maghemite (001) surface. Structure and electronic properties." Surface Science 677 (November 2018): 239–53. http://dx.doi.org/10.1016/j.susc.2018.06.005.
Повний текст джерелаMoses, Poul Georg, and Jens K. Nørskov. "Methanol to Dimethyl Ether over ZSM-22: A Periodic Density Functional Theory Study." ACS Catalysis 3, no. 4 (March 18, 2013): 735–45. http://dx.doi.org/10.1021/cs300722w.
Повний текст джерелаZhao, Lianming, Shengping Wang, Qiuyue Ding, Wenbin Xu, Pengpeng Sang, Yuhua Chi, Xiaoqing Lu, and Wenyue Guo. "The Oxidation of Methanol on PtRu(111): A Periodic Density Functional Theory Investigation." Journal of Physical Chemistry C 119, no. 35 (August 20, 2015): 20389–400. http://dx.doi.org/10.1021/acs.jpcc.5b03951.
Повний текст джерелаZicovich-Wilson, C. M., B. Kirtman, B. Civalleri, and A. Ramírez-Solís. "Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms." Physical Chemistry Chemical Physics 12, no. 13 (2010): 3289. http://dx.doi.org/10.1039/b918539a.
Повний текст джерелаFu, Hui, Zhi-Pan Liu, Zhen-Hua Li, Wen-Ning Wang, and Kang-Nian Fan. "Periodic Density Functional Theory Study of Propane Oxidative Dehydrogenation over V2O5(001) Surface." Journal of the American Chemical Society 128, no. 34 (August 2006): 11114–23. http://dx.doi.org/10.1021/ja0611745.
Повний текст джерелаRamírez-Solís, A., B. Kirtman, R. Bernal-Jáquez, and C. M. Zicovich-Wilson. "Periodic Density Functional Theory Calculations for Na-doped Quasi-one-dimensional Polyacetylene Chains." Journal of Physical Chemistry C 112, no. 25 (May 31, 2008): 9493–500. http://dx.doi.org/10.1021/jp077426l.
Повний текст джерелаGrimmer, Hans, and Bernard Delley. "Density functional theory calculations of merohedric twinning in KLiSO4." Zeitschrift für Kristallographie - Crystalline Materials 234, no. 4 (April 24, 2019): 211–17. http://dx.doi.org/10.1515/zkri-2018-2126.
Повний текст джерелаRING, P. "COVARIANT DENSITY FUNCTIONAL THEORY FOR COLLECTIVE EXCITATIONS IN NUCLEI FAR FROM STABILITY." International Journal of Modern Physics E 15, no. 02 (March 2006): 520–28. http://dx.doi.org/10.1142/s0218301306004478.
Повний текст джерелаBehara, Pavan Kumar, and Michel Dupuis. "Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling." Physical Chemistry Chemical Physics 22, no. 19 (2020): 10609–23. http://dx.doi.org/10.1039/c9cp05133c.
Повний текст джерелаTian, Xinxin, Tao Wang, and Haijun Jiao. "Oxidation of the hexagonal Mo2C(101) surface by H2O dissociative adsorption." Catalysis Science & Technology 7, no. 13 (2017): 2789–97. http://dx.doi.org/10.1039/c7cy00728k.
Повний текст джерелаGhambarian, Mehdi, Zahra Azizi, and Mohammad Ghashghaee. "Remarkable improvement in phosgene detection with a defect-engineered phosphorene sensor: first-principles calculations." Physical Chemistry Chemical Physics 22, no. 17 (2020): 9677–84. http://dx.doi.org/10.1039/d0cp00427h.
Повний текст джерелаDelle Piane, Massimo, Marta Corno, Roberto Orlando, Roberto Dovesi, and Piero Ugliengo. "Elucidating the fundamental forces in protein crystal formation: the case of crambin." Chemical Science 7, no. 2 (2016): 1496–507. http://dx.doi.org/10.1039/c5sc03447g.
Повний текст джерелаCorrea, Julian David, Elizabeth Florez, and Miguel Eduardo Mora-Ramos. "Ab initio study of hydrogen chemisorption in nitrogen-doped carbon nanotubes." Physical Chemistry Chemical Physics 18, no. 36 (2016): 25663–70. http://dx.doi.org/10.1039/c6cp04531f.
Повний текст джерелаJabraoui, Hicham, Ibrahim Khalil, Sébastien Lebègue, and Michael Badawi. "Ab initio screening of cation-exchanged zeolites for biofuel purification." Molecular Systems Design & Engineering 4, no. 4 (2019): 882–92. http://dx.doi.org/10.1039/c9me00015a.
Повний текст джерелаLiu, Yunjie, Wenyue Guo, Xiaoqing Lu, Wei Gao, Guixia Li, Yahui Guo, Jun Zhu, and Lanzhong Hao. "Density functional theory study of hydrogenation of S to H2S on Pt–Pd alloy surfaces." RSC Advances 6, no. 8 (2016): 6289–99. http://dx.doi.org/10.1039/c5ra20087c.
Повний текст джерелаPerdew, John P., Weitao Yang, Kieron Burke, Zenghui Yang, Eberhard K. U. Gross, Matthias Scheffler, Gustavo E. Scuseria, et al. "Understanding band gaps of solids in generalized Kohn–Sham theory." Proceedings of the National Academy of Sciences 114, no. 11 (March 6, 2017): 2801–6. http://dx.doi.org/10.1073/pnas.1621352114.
Повний текст джерелаZhang, Yong-Chao, Zhi-Jun Zuo, Rui-Peng Ren, and Yong-Kang Lv. "Insights into the effect of Pt doping of Cu(110)/H2O for methanol decomposition: a density functional theory study." RSC Advances 6, no. 110 (2016): 109124–31. http://dx.doi.org/10.1039/c6ra09395g.
Повний текст джерелаDu, Pan, Yuan Gao, Ping Wu, and Chenxin Cai. "Exploring the methanol decomposition mechanism on the Pt3Ni(100) surface: a periodic density functional theory study." Physical Chemistry Chemical Physics 20, no. 15 (2018): 10132–41. http://dx.doi.org/10.1039/c8cp00768c.
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