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