Artículos de revistas sobre el tema "Density Functional Theory (DFT) - First Principles Calculations"
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Wang, Yuqiu, Binkai Yu, Jin Xiao, Limin Zhou y Mingzhe Chen. "Application of First Principles Computations Based on Density Functional Theory (DFT) in Cathode Materials of Sodium-Ion Batteries". Batteries 9, n.º 2 (27 de enero de 2023): 86. http://dx.doi.org/10.3390/batteries9020086.
Texto completoHashir, P., P. P. Pradyumnan, Aadil Fayaz Wani y Kulwinder Kaur. "Experimental and First-Principles Thermoelectric studies of Bulk ZnO". IOP Conference Series: Materials Science and Engineering 1263, n.º 1 (1 de octubre de 2022): 012025. http://dx.doi.org/10.1088/1757-899x/1263/1/012025.
Texto completoAli, Abdelnabi. "Electronic and magnetic proprieties of NiO surfaces from first-principles". FES Journal of Engineering Sciences 11, n.º 1 (18 de enero de 2022): 37–42. http://dx.doi.org/10.52981/fjes.v11i1.1732.
Texto completoSarmadian, Nasrin, Rolando Saniz, Bart Partoens, Dirk Lamoen, Kalpana Volety, Guido Huyberechts y Johan Paul. "High throughput first-principles calculations of bixbyite oxides for TCO applications". Phys. Chem. Chem. Phys. 16, n.º 33 (2014): 17724–33. http://dx.doi.org/10.1039/c4cp02788d.
Texto completoXia, Lu, Thomas Tybell y Sverre M. Selbach. "Bi vacancy formation in BiFeO3 epitaxial thin films under compressive (001)-strain from first principles". Journal of Materials Chemistry C 7, n.º 16 (2019): 4870–78. http://dx.doi.org/10.1039/c8tc06608f.
Texto completoTeng, Tsung-Fan, Santhanamoorthi Nachimuthu, Wei-Hsiu Hung y Jyh-Chiang Jiang. "A first principles study of H2S adsorption and decomposition on a Ge(100) surface". RSC Advances 5, n.º 5 (2015): 3825–32. http://dx.doi.org/10.1039/c4ra08887e.
Texto completoUsseinov, Abay, Zhanymgul Koishybayeva, Alexander Platonenko, Vladimir Pankratov, Yana Suchikova, Abdirash Akilbekov, Maxim Zdorovets, Juris Purans y Anatoli I. Popov. "Vacancy Defects in Ga2O3: First-Principles Calculations of Electronic Structure". Materials 14, n.º 23 (2 de diciembre de 2021): 7384. http://dx.doi.org/10.3390/ma14237384.
Texto completoMuhammad, Rafique, Yong Shuai y He-Ping Tan. "A first-principles study on alkaline earth metal atom substituted monolayer boron nitride (BN)". Journal of Materials Chemistry C 5, n.º 32 (2017): 8112–27. http://dx.doi.org/10.1039/c7tc02894f.
Texto completoPulido, Ruth, Nelson Naveas, Raúl J. Martin-Palma, Fernando Agulló-Rueda, Victor R. Ferró, Jacobo Hernández-Montelongo, Gonzalo Recio-Sánchez, Ivan Brito y Miguel Manso-Silván. "Phonon Structure, Infra-Red and Raman Spectra of Li2MnO3 by First-Principles Calculations". Materials 15, n.º 18 (8 de septiembre de 2022): 6237. http://dx.doi.org/10.3390/ma15186237.
Texto completoGawai, U. P., U. P. Deshpande y B. N. Dole. "A study on the synthesis, longitudinal optical phonon–plasmon coupling and electronic structure of Al doped ZnS nanorods". RSC Advances 7, n.º 20 (2017): 12382–90. http://dx.doi.org/10.1039/c6ra28180j.
Texto completoDzade, N. Y., A. Roldan y N. H. de Leeuw. "Surface and shape modification of mackinawite (FeS) nanocrystals by cysteine adsorption: a first-principles DFT-D2 study". Physical Chemistry Chemical Physics 18, n.º 47 (2016): 32007–20. http://dx.doi.org/10.1039/c6cp05913a.
Texto completoUllah, Saif, Akhtar Hussain y Fernando Sato. "Rectangular and hexagonal doping of graphene with B, N, and O: a DFT study". RSC Advances 7, n.º 26 (2017): 16064–68. http://dx.doi.org/10.1039/c6ra28837e.
Texto completoNayeb Sadeghi, Safoura, Mona Zebarjadi y Keivan Esfarjani. "Non-linear enhancement of thermoelectric performance of a TiSe2 monolayer due to tensile strain, from first-principles calculations". Journal of Materials Chemistry C 7, n.º 24 (2019): 7308–17. http://dx.doi.org/10.1039/c9tc00183b.
Texto completoGuo, Feng, Hong Zhang, Chao-Yang Zhang, Xin-Lu Cheng y Hai-Quan Hu. "Effect of electronic excitation to intermolecular proton transfer in bulk nitromethane: Tuned parameter SCC-DFTB and first principles study". Journal of Theoretical and Computational Chemistry 14, n.º 02 (marzo de 2015): 1550013. http://dx.doi.org/10.1142/s0219633615500133.
Texto completoLanda, Alexander, Per Söderlind y Amanda Wu. "Phase Stability in U-6Nb Alloy Doped with Ti from the First Principles Theory". Applied Sciences 10, n.º 10 (15 de mayo de 2020): 3417. http://dx.doi.org/10.3390/app10103417.
Texto completoSaleev, Vladimir y Alexandra Shipilova. "First-principles calculations of LiNbO3 optical properties: From far-infrared to ultraviolet". Modern Physics Letters B 32, n.º 05 (20 de febrero de 2018): 1850063. http://dx.doi.org/10.1142/s021798491850063x.
Texto completoJauris, I. M., C. F. Matos, C. Saucier, E. C. Lima, A. J. G. Zarbin, S. B. Fagan, F. M. Machado y I. Zanella. "Adsorption of sodium diclofenac on graphene: a combined experimental and theoretical study". Physical Chemistry Chemical Physics 18, n.º 3 (2016): 1526–36. http://dx.doi.org/10.1039/c5cp05940b.
Texto completoBenco, Ľubomír, Thomas Demuth y François Hutschka. "Catalyic conversion of hydrocarbons in zeolites from first principles". Pure and Applied Chemistry 74, n.º 11 (1 de enero de 2002): 2097–100. http://dx.doi.org/10.1351/pac200274112097.
Texto completoGillan, M. J., P. J. D. Lindan, L. N. Kantorovich y S. P. Bates. "Molecular processes on oxide surfaces studied by first-principles calculations". Mineralogical Magazine 62, n.º 5 (octubre de 1998): 669–85. http://dx.doi.org/10.1180/002646198548052.
Texto completoHussain, Akhtar, Saif Ullah y M. Arshad Farhan. "Fine tuning the band-gap of graphene by atomic and molecular doping: a density functional theory study". RSC Advances 6, n.º 61 (2016): 55990–6003. http://dx.doi.org/10.1039/c6ra04782c.
Texto completoBouheddadj, Amina, Tarik Ouahrani, Wilfried G. Kanhounnon, Boufatah M. Reda, Sumeya Bedrane, Michael Badawi y Ángel Morales-García. "Low-dimensional HfS2 as SO2 adsorbent and gas sensor: effect of water and sulfur vacancies". Physical Chemistry Chemical Physics 23, n.º 41 (2021): 23655–66. http://dx.doi.org/10.1039/d1cp04069c.
Texto completoBouheddadj, Amina, Tarik Ouahrani, Wilfried G. Kanhounnon, Boufatah M. Reda, Sumeya Bedrane, Michael Badawi y Ángel Morales-García. "Low-dimensional HfS2 as SO2 adsorbent and gas sensor: effect of water and sulfur vacancies". Physical Chemistry Chemical Physics 23, n.º 41 (2021): 23655–66. http://dx.doi.org/10.1039/d1cp04069c.
Texto completoUllah, Saif, Akhtar Hussain, WaqarAdil Syed, Muhammad Adnan Saqlain, Idrees Ahmad, Ortwin Leenaerts y Altaf Karim. "Band-gap tuning of graphene by Be doping and Be, B co-doping: a DFT study". RSC Advances 5, n.º 69 (2015): 55762–73. http://dx.doi.org/10.1039/c5ra08061d.
Texto completoLamichhane, S., N. Pantha y NP Adhikari. "Hydrogen storage on platinum decorated graphene: A first-principles study". BIBECHANA 11 (10 de mayo de 2014): 113–22. http://dx.doi.org/10.3126/bibechana.v11i0.10389.
Texto completoTang, Xiong, Lan Fang Yao, Xin Pei Yan y Jun Long Kang. "First-Principles Calculations on Pure and Y-Doped Anatase TiO2". Key Engineering Materials 562-565 (julio de 2013): 1166–70. http://dx.doi.org/10.4028/www.scientific.net/kem.562-565.1166.
Texto completoPan, Haijun, Xiangying Meng, Dongyan Liu, Song Li y Gaowu Qin. "(Ti/Zr,N) codoped hematite for enhancing the photoelectrochemical activity of water splitting". Physical Chemistry Chemical Physics 17, n.º 34 (2015): 22179–86. http://dx.doi.org/10.1039/c5cp01489a.
Texto completoHill, Quintin y Chris-Kriton Skylaris. "Including dispersion interactions in the ONETEP program for linear-scaling density functional theory calculations". Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 465, n.º 2103 (9 de diciembre de 2008): 669–83. http://dx.doi.org/10.1098/rspa.2008.0398.
Texto completoArif Khalil, R. M., Javed Ahmad, Anwar Manzoor Rana, Syed Hamad Bukhari, M. Tufiq Jamil, Tuba Tehreem y Umair Nissar. "First principles investigation of structural, vibrational and thermal properties of black and blue phosphorene". International Journal of Modern Physics B 32, n.º 12 (3 de mayo de 2018): 1850151. http://dx.doi.org/10.1142/s0217979218501515.
Texto completoNguyen-Thuy, Trang, Phong Le-Hoang, Nam Hoang Vu, Thong Nguyen-Minh Le, Tan Le Hoang Doan, Jer-Lai Kuo, Toan T. Nguyen, Thang Bach Phan y Duc Nguyen-Manh. "Hydrogen adsorption mechanism of MOF-74 metal–organic frameworks: an insight from first principles calculations". RSC Advances 10, n.º 72 (2020): 43940–49. http://dx.doi.org/10.1039/d0ra08864a.
Texto completoSarantuya, Nasantogtokh, Xin Cui y Zhi Ping Wang. "First-principles study of hydrogen diffusion in transition metal palladium". Modern Physics Letters B 29, n.º 13 (18 de mayo de 2015): 1550064. http://dx.doi.org/10.1142/s0217984915500645.
Texto completoŚpiewak, P., Krzysztof Jan Kurzydlowski, Koji Sueoka, Igor Romandic y Jan Vanhellemont. "First Principles Calculations of the Formation Energy of the Neutral Vacancy in Germanium". Solid State Phenomena 131-133 (octubre de 2007): 241–46. http://dx.doi.org/10.4028/www.scientific.net/ssp.131-133.241.
Texto completoMahida, H. R., Deobrat Singh, Yogesh Sonvane, Sanjeev K. Gupta, P. B. Thakor y Rajeev Ahuja. "Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer". New Journal of Chemistry 45, n.º 8 (2021): 3892–900. http://dx.doi.org/10.1039/d0nj06000c.
Texto completoLi, Hongshan, Yong Cao, Shenggang Zhou, Peixian Zhu y Jingchuan Zhu. "Site preferences and effects of X (X = Mn, Fe, Co, Cu) on the properties of NiAl: A first-principles study". Modern Physics Letters B 30, n.º 09 (10 de abril de 2016): 1650133. http://dx.doi.org/10.1142/s0217984916501335.
Texto completoCsо́rе́, Andras, Björn Magnusson, Nguyen Tien Son, Andreas Gällström, Takeshi Ohshima, Ivan Ivanov y Ádám Gali. "First-Principles Study on Photoluminescence Quenching of Divacancy in 4H SiC". Materials Science Forum 963 (julio de 2019): 714–17. http://dx.doi.org/10.4028/www.scientific.net/msf.963.714.
Texto completoTan, Hong Lin, Cong Ying Jia, Xiao Xu Ge y Chao Xiang. "First-Principles Conductance Calculations of Ag-Al Co-Doped ZnO". Advanced Materials Research 468-471 (febrero de 2012): 1726–31. http://dx.doi.org/10.4028/www.scientific.net/amr.468-471.1726.
Texto completoSchmid, Rochus y Tom Ziegler. "Ethylene-polymerization by surface supported Cr(IV) species: possible reaction mechanisms revisited by theoretical calculations". Canadian Journal of Chemistry 78, n.º 2 (6 de febrero de 2000): 265–69. http://dx.doi.org/10.1139/v99-242.
Texto completoLi, Longhua, Jianli Mi, Yangchun Yong, Baodong Mao y Weidong Shi. "First-principles study on the lattice plane and termination dependence of the electronic properties of the NiO/CH3NH3PbI3 interfaces". Journal of Materials Chemistry C 6, n.º 30 (2018): 8226–33. http://dx.doi.org/10.1039/c8tc01974f.
Texto completoBOUAMAMA, K. y P. DJEMIA. "THEORETICAL INVESTIGATION OF THE ELASTIC PROPERTIES AND LATTICE DYNAMICS OF THE MgSxSe1-x ALLOY". Modern Physics Letters B 21, n.º 05 (20 de febrero de 2007): 249–59. http://dx.doi.org/10.1142/s0217984907012621.
Texto completoIkehata, H., N. Nagasako, S. Kuramoto y T. Saito. "Designing New Structural Materials Using Density Functional Theory: The Example of Gum MetalTM". MRS Bulletin 31, n.º 9 (septiembre de 2006): 688–92. http://dx.doi.org/10.1557/mrs2006.178.
Texto completoXiao, Haibo, Xiaonan Wang, Ruilong Wang, Lingfang Xu, Shiheng Liang y Changping Yang. "Intrinsic magnetism and biaxial strain tuning in two-dimensional metal halides V3X8 (X = F, Cl, Br, I) from first principles and Monte Carlo simulation". Physical Chemistry Chemical Physics 21, n.º 22 (2019): 11731–39. http://dx.doi.org/10.1039/c9cp00850k.
Texto completoYE, HONGJUN, RUIZHI ZHANG, DAWEI WANG, YU CUI, JIE WEI, CHUNLEI WANG, ZHUO XU, SHAOBO QU y XIAOYONG WEI. "FIRST-PRINCIPLES CALCULATION OF LEAD-FREE PEROVSKITE SnTiO3". International Journal of Modern Physics B 27, n.º 24 (11 de septiembre de 2013): 1350144. http://dx.doi.org/10.1142/s0217979213501440.
Texto completoRauwolf, Cordula, Achim Mehlhorn y Jürgen Fabian. "Binding Energies of Organic Charge-Transfer Complexes Calculated by First-Principles Methods". Collection of Czechoslovak Chemical Communications 63, n.º 8 (1998): 1223–44. http://dx.doi.org/10.1135/cccc19981223.
Texto completoKumar, S., Durgesh Kumar Sharma y S. Auluck. "Band gap engineering of ZnO substituted with nitrogen and fluorine, ZnO1−3xN2xFx: a hybrid density functional study". RSC Advances 6, n.º 101 (2016): 99088–95. http://dx.doi.org/10.1039/c6ra17693c.
Texto completoAlaal, Naresh, Nikhil Medhekar y Alok Shukla. "Tunable electronic properties of partially edge-hydrogenated armchair boron–nitrogen–carbon nanoribbons". Physical Chemistry Chemical Physics 20, n.º 15 (2018): 10345–58. http://dx.doi.org/10.1039/c7cp08234g.
Texto completoLiu, Shan y Ziran Liu. "Hybridization induced metallic and magnetic edge states in noble transition-metal-dichalcogenides of PtX2 (X = S, Se) nanoribbons". Physical Chemistry Chemical Physics 20, n.º 33 (2018): 21441–46. http://dx.doi.org/10.1039/c8cp03640c.
Texto completoXu, Rui Qing, Lan Fang Yao, Lin Li, Shuo Wang, Lin Lin Tian y Xue Ling Fang. "First-Principles Calculations on Pure and Ga-Doped Anatase TiO2". Advanced Materials Research 156-157 (octubre de 2010): 1385–88. http://dx.doi.org/10.4028/www.scientific.net/amr.156-157.1385.
Texto completoBhatt, Nisarg K., A. B. Patel, A. Y. Vahora, P. R. Vyas, B. Y. Thakore y Ashvin R. Jani. "Structural and Vibrational Properties of FeO Using First-Principles". Advanced Materials Research 665 (febrero de 2013): 49–52. http://dx.doi.org/10.4028/www.scientific.net/amr.665.49.
Texto completoWei, Yun, Ben Niu, Qijun Liu, Zhengtang Liu y Chenglu Jiang. "First-Principles Calculations of Structural and Mechanical Properties of Cu–Ni Alloys". Crystals 13, n.º 1 (26 de diciembre de 2022): 43. http://dx.doi.org/10.3390/cryst13010043.
Texto completoYANG, LI, HANKUI LIU y XIAOTAO ZU. "FIRST-PRINCIPLES STUDY OF THE MIGRATION OF HELIUM IN TUNGSTEN". International Journal of Modern Physics B 23, n.º 08 (30 de marzo de 2009): 2077–82. http://dx.doi.org/10.1142/s0217979209049334.
Texto completoKato, Reizo y Takao Tsumuraya. "Dirac Cone Formation in Single-Component Molecular Conductors Based on Metal Dithiolene Complexes". Magnetochemistry 9, n.º 7 (6 de julio de 2023): 174. http://dx.doi.org/10.3390/magnetochemistry9070174.
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