Artículos de revistas sobre el tema "DFT Framework"
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Chattaraj, Pratim Kumar y Santanab Giri. "Electrophilicity index within a conceptual DFT framework". Annual Reports Section "C" (Physical Chemistry) 105 (2009): 13. http://dx.doi.org/10.1039/b802832j.
Texto completoPalos, Etienne, Saswata Dasgupta, Eleftherios Lambros y Francesco Paesani. "Data-driven many-body potentials from density functional theory for aqueous phase chemistry". Chemical Physics Reviews 4, n.º 1 (marzo de 2023): 011301. http://dx.doi.org/10.1063/5.0129613.
Texto completoNazarian, Dalar, P. Ganesh y David S. Sholl. "Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal–organic frameworks". Journal of Materials Chemistry A 3, n.º 44 (2015): 22432–40. http://dx.doi.org/10.1039/c5ta03864b.
Texto completoWang, Yong, Jiangfeng Yang, Zhengjie Li, Zhuoming Zhang, Jinping Li, Qingyuan Yang y Chongli Zhong. "Computational study of oxygen adsorption in metal–organic frameworks with exposed cation sites: effect of framework metal ions". RSC Advances 5, n.º 42 (2015): 33432–37. http://dx.doi.org/10.1039/c5ra04791a.
Texto completoLi Wei, Li Wei y Bing-Wu Fang Li Wei. "Safety Analysis Method of Mixed Failure Model using Temporal Bayesian Network". 網際網路技術學刊 23, n.º 4 (julio de 2022): 727–34. http://dx.doi.org/10.53106/160792642022072304008.
Texto completoSoto-Quiros, Pablo. "A Parallel Framework with Block Matrices of a Discrete Fourier Transform for Vector-Valued Discrete-Time Signals". Scientific World Journal 2015 (2015): 1–7. http://dx.doi.org/10.1155/2015/348517.
Texto completoChermak, E., B. Mussard, J. G. Ángyán y P. Reinhardt. "Short range DFT combined with long-range local RPA within a range-separated hybrid DFT framework". Chemical Physics Letters 550 (octubre de 2012): 162–69. http://dx.doi.org/10.1016/j.cplett.2012.08.073.
Texto completoSrivastava, D. J., P. Florian, J. H. Baltisberger y P. J. Grandinetti. "Correlating geminal 2JSi–O–Si couplings to structure in framework silicates". Physical Chemistry Chemical Physics 20, n.º 1 (2018): 562–71. http://dx.doi.org/10.1039/c7cp06486a.
Texto completoGao, Yi, Xiaojun Wu y Xiao Cheng Zeng. "Designs of fullerene-based frameworks for hydrogen storage". J. Mater. Chem. A 2, n.º 16 (2014): 5910–14. http://dx.doi.org/10.1039/c3ta13426a.
Texto completoMORBEC, J. M. y K. CAPELLE. "EXACT AND APPROXIMATE RELATIONS FOR THE SPIN-DEPENDENCE OF THE EXCHANGE ENERGY IN HIGH MAGNETIC FIELDS". International Journal of Modern Physics B 23, n.º 12n13 (20 de mayo de 2009): 3004–8. http://dx.doi.org/10.1142/s0217979209062712.
Texto completoZHOU, SHIQI. "DENSITY FUNCTIONAL APPROXIMATION FOR NON-HARD SPHERE FLUIDS SUBJECTED TO EXTERNAL FIELDS". International Journal of Modern Physics B 20, n.º 04 (10 de febrero de 2006): 469–93. http://dx.doi.org/10.1142/s0217979206033395.
Texto completoKirkpatrick, James, Brendan McMorrow, David H. P. Turban, Alexander L. Gaunt, James S. Spencer, Alexander G. D. G. Matthews, Annette Obika et al. "Pushing the frontiers of density functionals by solving the fractional electron problem". Science 374, n.º 6573 (10 de diciembre de 2021): 1385–89. http://dx.doi.org/10.1126/science.abj6511.
Texto completovan Heerden, Dewald P., Catharine Esterhuysen y Leonard J. Barbour. "Elucidating the mechanism responsible for anomalous thermal expansion in a metal–organic framework". Dalton Transactions 45, n.º 10 (2016): 4141–49. http://dx.doi.org/10.1039/c5dt01927c.
Texto completoShaik, Rasheed, Hari R. Varma y Himadri S. Chakraborty. "Density Functional Treatment of Photoionization of Sodium Clusters: Effects of Cluster Size and Exchange–Correlation Framework". Atoms 11, n.º 8 (18 de agosto de 2023): 114. http://dx.doi.org/10.3390/atoms11080114.
Texto completoBaghban, Alireza, Sajjad Habibzadeh y Farzin Zokaee Ashtiani. "Bandgaps of noble and transition metal/ZIF-8 electro/catalysts: a computational study". RSC Advances 10, n.º 39 (2020): 22929–38. http://dx.doi.org/10.1039/d0ra02943b.
Texto completoЧернова, Елена Михайловна, Андрей Анатольевич Репин, Владимир Владимирович Туровцев y Юрий Димитриевич Орлов. "A STUDY OF THE ALKYLPROPARGYL RADICAL ELECTRON STRUCTURES IN THE FRAMEWORK OF QTAIM". Вестник Тверского государственного университета. Серия: Химия, n.º 2(40) (6 de junio de 2020): 46–52. http://dx.doi.org/10.26456/vtchem2020.2.6.
Texto completoPtak, Maciej, Ines E. Collings, Katrine L. Svane, Adam Sieradzki, Waldeci Paraguassu y Mirosław Mączka. "Pressure-enhanced ferroelectric polarisation in a polar perovskite-like [C2H5NH3]Na0.5Cr0.5(HCOO)3 metal–organic framework". Journal of Materials Chemistry C 7, n.º 28 (2019): 8660–68. http://dx.doi.org/10.1039/c9tc01924c.
Texto completoBettens, Tom, Mercedes Alonso, Paul Geerlings y Frank De Proft. "Implementing the mechanical force into the conceptual DFT framework: understanding and predicting molecular mechanochemical properties". Physical Chemistry Chemical Physics 21, n.º 14 (2019): 7378–88. http://dx.doi.org/10.1039/c8cp07349j.
Texto completoUsman, Mohammad, Mark D. Smith, Vancho Kocevski, Theodore Besmann y Hans-Conrad zur Loye. "Complex cobalt silicates and germanates crystallizing in a porous three-dimensional framework structure". CrystEngComm 22, n.º 6 (2020): 1112–19. http://dx.doi.org/10.1039/c9ce01662g.
Texto completoMajeed, Muhammad K., Adil Saleem, M. Umar Majeed, Mina Lotfi, M. Muzammal Hussain y Hongyu Gong. "Metal–organic framework mediated nickel doped copper ferrite for superior lithium storage". Sustainable Energy & Fuels 5, n.º 10 (2021): 2715–23. http://dx.doi.org/10.1039/d1se00200g.
Texto completoSaleh, Gabriele, Chen Xu y Stefano Sanvito. "Ab initio surface properties of Ag–Sn alloys: implications for lead-free soldering". Physical Chemistry Chemical Physics 20, n.º 6 (2018): 4277–86. http://dx.doi.org/10.1039/c7cp07551k.
Texto completoKorabel’nikov, D. V. y Yu N. Zhuravlev. "Positive and negative linear compressibility and electronic properties of energetic and porous hybrid crystals with nitrate anions". Physical Chemistry Chemical Physics 18, n.º 48 (2016): 33126–33. http://dx.doi.org/10.1039/c6cp06902a.
Texto completoSaikia, Nabanita, Shashi P. Karna y Ravindra Pandey. "Theoretical study of gas and solvent phase stability and molecular adsorption of noncanonical guanine bases on graphene". Physical Chemistry Chemical Physics 19, n.º 25 (2017): 16819–30. http://dx.doi.org/10.1039/c7cp02944f.
Texto completoHossain, Md Zarif, Sadiq Shahriyar Nishat, Shahran Ahmed, Quazi Shafayat Hossain, M. N. I. Khan, Tarique Hasan, Muhammad Shahriar Bashar et al. "Combined experimental and DFT approach to BiNbO4 polymorphs". RSC Advances 13, n.º 8 (2023): 5576–89. http://dx.doi.org/10.1039/d2ra07910k.
Texto completoChen, Lu, Jianxiong Pan, Jing Zhang, Junfeng Cheng, Luyan Xu y Neng Ye. "FDSS-Based DFT-s-OFDM for 6G Wireless Sensing". Sensors 23, n.º 3 (29 de enero de 2023): 1495. http://dx.doi.org/10.3390/s23031495.
Texto completoHusain, Mudasser, Nasir Rahman, Hind Albalawi, Safa Ezzine, Mongi Amami, Tahir Zaman, Altaf Ur Rehman et al. "Examining computationally the structural, elastic, optical, and electronic properties of CaQCl3 (Q = Li and K) chloroperovskites using DFT framework". RSC Advances 12, n.º 50 (2022): 32338–49. http://dx.doi.org/10.1039/d2ra05602j.
Texto completoRahman, Nasir, Abdur Rauf, Mudasser Husain, Nourreddine Sfina, Vineet Tirth, Mohammad Sohail, Rajwali Khan et al. "Probing the physical properties of M2LiCeF6 (M = Rb and Cs) double perovskite compounds for prospective high-energy applications employing the DFT framework". RSC Advances 13, n.º 23 (2023): 15457–66. http://dx.doi.org/10.1039/d3ra01451g.
Texto completoJędrzkiewicz, D., D. Kantorska, J. Wojtaszak, J. Ejfler y S. Szafert. "DFT calculations as a ligand toolbox for the synthesis of active initiators for ROP of cyclic esters". Dalton Transactions 46, n.º 15 (2017): 4929–42. http://dx.doi.org/10.1039/c7dt00394c.
Texto completoSun, Jiang, Xin Zhou y Shengbin Lei. "Host–guest architectures with a surface confined imine covalent organic framework as two-dimensional host networks". Chemical Communications 52, n.º 56 (2016): 8691–94. http://dx.doi.org/10.1039/c5cc09276k.
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 completoRodríguez-Kessler, Peter L., Adán R. Rodríguez-Domínguez y Alvaro Muñoz-Castro. "On the structure and reactivity of PtnCun (n = 1–7) alloy clusters". Physical Chemistry Chemical Physics 23, n.º 12 (2021): 7233–39. http://dx.doi.org/10.1039/d1cp00379h.
Texto completoDel Rosal, Iker, Iann C. Gerber, Romuald Poteau y Laurent Maron. "Grafting of lanthanide complexes on silica surfaces dehydroxylated at 200 °C: a theoretical investigation". New Journal of Chemistry 39, n.º 10 (2015): 7703–15. http://dx.doi.org/10.1039/c5nj01645b.
Texto completoKauppinen, Minttu M., Marko M. Melander y Karoliina Honkala. "First-principles insight into CO hindered agglomeration of Rh and Pt single atoms on m-ZrO2". Catalysis Science & Technology 10, n.º 17 (2020): 5847–55. http://dx.doi.org/10.1039/d0cy00413h.
Texto completoVerma, Anand Mohan y Nanda Kishore. "First-principles study on the gas-phase decomposition of bio-oil oxygenated compounds over the palladium catalyst surface". Physical Chemistry Chemical Physics 21, n.º 40 (2019): 22320–30. http://dx.doi.org/10.1039/c9cp04858h.
Texto completoWithanage, Kushantha P. K., Kamal Sharkas, J. Karl Johnson, John P. Perdew, Juan E. Peralta y Koblar A. Jackson. "Fermi–Löwdin orbital self-interaction correction of adsorption energies on transition metal ions". Journal of Chemical Physics 156, n.º 13 (7 de abril de 2022): 134102. http://dx.doi.org/10.1063/5.0078970.
Texto completoSeth, Saikat Kumar, Antonio Bauzá y Antonio Frontera. "Screening polymorphism in a Ni(ii) metal–organic framework: experimental observations, Hirshfeld surface analyses and DFT studies". CrystEngComm 20, n.º 6 (2018): 746–54. http://dx.doi.org/10.1039/c7ce01991b.
Texto completoPan, Yong y Weihua Zhu. "Designing and looking for novel cage compounds based on bicyclo-HMX as high energy density compounds". RSC Advances 8, n.º 1 (2018): 44–52. http://dx.doi.org/10.1039/c7ra11584a.
Texto completoPétry, Nicolas, Hafid Benakki, Eric Clot, Pascal Retailleau, Farhate Guenoun, Fatima Asserar, Chakib Sekkat, Thomas-Xavier Métro, Jean Martinez y Frédéric Lamaty. "A mechanochemical approach to access the proline–proline diketopiperazine framework". Beilstein Journal of Organic Chemistry 13 (19 de octubre de 2017): 2169–78. http://dx.doi.org/10.3762/bjoc.13.217.
Texto completoЧернова, Елена Михайловна, Наталья Петровна Русакова, Евгений Александрович Мирошниченко y Юрий Димитриевич Орлов. "EFFECT OF FREE VALENCE ON THE ELECTRON DENSITY DISTRIBUTION IN A BENZENE RING". Вестник Тверского государственного университета. Серия: Химия, n.º 4(46) (27 de diciembre de 2021): 85–89. http://dx.doi.org/10.26456/vtchem2021.4.10.
Texto completoCai, Jiali, Minna Zhi, Junyuan Hu, Tingting Pu, Kai Guo y Lili Zhao. "Mechanistic study of the bismuth mediated fluorination of arylboronic esters and further rational design". RSC Advances 12, n.º 37 (2022): 24208–16. http://dx.doi.org/10.1039/d2ra04296g.
Texto completoRodríguez-Kessler, Peter L., Adán R. Rodríguez-Domínguez, Pedro Alonso-Dávila, Pedro Navarro-Santos y Alvaro Muñoz-Castro. "Structural and electronic properties for Be-doped Ptn (n = 1–12) clusters obtained by DFT calculations". Physical Chemistry Chemical Physics 24, n.º 13 (2022): 7856–61. http://dx.doi.org/10.1039/d1cp05410d.
Texto completoZiat, Younes, Maryama Hammi, Zakaryaa Zarhri, Charaf Laghlimi, Rachid Bouachraoui, Omar El Rhazouani y Julio Cesar Cruz Argüello. "Investigation on Mo-doped SnO2 for potential use in magnetoelectronic applications: The DFT framework". International Journal of Modern Physics B 34, n.º 05 (17 de febrero de 2020): 2050020. http://dx.doi.org/10.1142/s0217979220500204.
Texto completoLinton, Nathan y Dilpuneet S. Aidhy. "A machine learning framework for elastic constants predictions in multi-principal element alloys". APL Machine Learning 1, n.º 1 (1 de marzo de 2023): 016109. http://dx.doi.org/10.1063/5.0129928.
Texto completoFerreira, Lucas Oliveira Gomes, André Luiz Marques Serrano y Nara Cristina Ferreira Mendes. "Dimensionamento da força de trabalho frente a um grande volume de dados". P2P E INOVAÇÃO 8, n.º 2 (29 de marzo de 2022): 121–40. http://dx.doi.org/10.21721/p2p.2022v8n2.p121-140.
Texto completoZhang, Xiu-Qing, Zhao-Yi Zeng, Yan Cheng y Guang-Fu Ji. "Lattice dynamics, phonon vibrational spectra, and thermal properties of tetragonal SrPt3P: a first-principles study". RSC Advances 6, n.º 32 (2016): 27060–67. http://dx.doi.org/10.1039/c5ra24600h.
Texto completoSzécsényi, Ágnes, Guanna Li, Jorge Gascon y Evgeny A. Pidko. "Unraveling reaction networks behind the catalytic oxidation of methane with H2O2 over a mixed-metal MIL-53(Al,Fe) MOF catalyst". Chemical Science 9, n.º 33 (2018): 6765–73. http://dx.doi.org/10.1039/c8sc02376j.
Texto completoSouto, Manuel, Joaquín Calbo, Samuel Mañas-Valero, Aron Walsh y Guillermo Mínguez Espallargas. "Charge-transfer interactions between fullerenes and a mesoporous tetrathiafulvalene-based metal–organic framework". Beilstein Journal of Nanotechnology 10 (18 de septiembre de 2019): 1883–93. http://dx.doi.org/10.3762/bjnano.10.183.
Texto completoYang, Dapeng, Jinfeng Zhao, Min Jia y Xiaoyan Song. "A theoretical study about the excited state intermolecular proton transfer mechanisms for 2-phenylimidazo[4,5-b]pyridine in methanol solvent". RSC Advances 7, n.º 54 (2017): 34034–40. http://dx.doi.org/10.1039/c7ra05976k.
Texto completoKultaeva, Anastasia, Timur Biktagirov, Jens Bergmann, Linda Hensel, Harald Krautscheid y Andreas Pöppl. "A combined continuous wave electron paramagnetic resonance and DFT calculations of copper-doped 3∞[Cd0.98Cu0.02(prz-trz-ia)] metal–organic framework". Physical Chemistry Chemical Physics 19, n.º 46 (2017): 31030–38. http://dx.doi.org/10.1039/c7cp06420a.
Texto completoChen, Peng, Jin-Yu Zou y Bang-Gui Liu. "Intrinsic ferromagnetism and quantum anomalous Hall effect in a CoBr2monolayer". Physical Chemistry Chemical Physics 19, n.º 21 (2017): 13432–37. http://dx.doi.org/10.1039/c7cp02158e.
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