Статті в журналах з теми "DFT Framework"
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Ознайомтеся з топ-50 статей у журналах для дослідження на тему "DFT Framework".
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Chattaraj, Pratim Kumar, and 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.
Повний текст джерелаPalos, Etienne, Saswata Dasgupta, Eleftherios Lambros, and Francesco Paesani. "Data-driven many-body potentials from density functional theory for aqueous phase chemistry." Chemical Physics Reviews 4, no. 1 (March 2023): 011301. http://dx.doi.org/10.1063/5.0129613.
Повний текст джерелаNazarian, Dalar, P. Ganesh, and 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, no. 44 (2015): 22432–40. http://dx.doi.org/10.1039/c5ta03864b.
Повний текст джерелаWang, Yong, Jiangfeng Yang, Zhengjie Li, Zhuoming Zhang, Jinping Li, Qingyuan Yang, and Chongli Zhong. "Computational study of oxygen adsorption in metal–organic frameworks with exposed cation sites: effect of framework metal ions." RSC Advances 5, no. 42 (2015): 33432–37. http://dx.doi.org/10.1039/c5ra04791a.
Повний текст джерелаLi Wei, Li Wei, and 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, no. 4 (July 2022): 727–34. http://dx.doi.org/10.53106/160792642022072304008.
Повний текст джерелаSoto-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.
Повний текст джерелаChermak, E., B. Mussard, J. G. Ángyán, and P. Reinhardt. "Short range DFT combined with long-range local RPA within a range-separated hybrid DFT framework." Chemical Physics Letters 550 (October 2012): 162–69. http://dx.doi.org/10.1016/j.cplett.2012.08.073.
Повний текст джерелаSrivastava, D. J., P. Florian, J. H. Baltisberger, and P. J. Grandinetti. "Correlating geminal 2JSi–O–Si couplings to structure in framework silicates." Physical Chemistry Chemical Physics 20, no. 1 (2018): 562–71. http://dx.doi.org/10.1039/c7cp06486a.
Повний текст джерелаGao, Yi, Xiaojun Wu, and Xiao Cheng Zeng. "Designs of fullerene-based frameworks for hydrogen storage." J. Mater. Chem. A 2, no. 16 (2014): 5910–14. http://dx.doi.org/10.1039/c3ta13426a.
Повний текст джерелаMORBEC, J. M., and 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, no. 12n13 (May 20, 2009): 3004–8. http://dx.doi.org/10.1142/s0217979209062712.
Повний текст джерелаZHOU, SHIQI. "DENSITY FUNCTIONAL APPROXIMATION FOR NON-HARD SPHERE FLUIDS SUBJECTED TO EXTERNAL FIELDS." International Journal of Modern Physics B 20, no. 04 (February 10, 2006): 469–93. http://dx.doi.org/10.1142/s0217979206033395.
Повний текст джерелаKirkpatrick, 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, no. 6573 (December 10, 2021): 1385–89. http://dx.doi.org/10.1126/science.abj6511.
Повний текст джерелаvan Heerden, Dewald P., Catharine Esterhuysen, and Leonard J. Barbour. "Elucidating the mechanism responsible for anomalous thermal expansion in a metal–organic framework." Dalton Transactions 45, no. 10 (2016): 4141–49. http://dx.doi.org/10.1039/c5dt01927c.
Повний текст джерелаShaik, Rasheed, Hari R. Varma, and Himadri S. Chakraborty. "Density Functional Treatment of Photoionization of Sodium Clusters: Effects of Cluster Size and Exchange–Correlation Framework." Atoms 11, no. 8 (August 18, 2023): 114. http://dx.doi.org/10.3390/atoms11080114.
Повний текст джерелаBaghban, Alireza, Sajjad Habibzadeh, and Farzin Zokaee Ashtiani. "Bandgaps of noble and transition metal/ZIF-8 electro/catalysts: a computational study." RSC Advances 10, no. 39 (2020): 22929–38. http://dx.doi.org/10.1039/d0ra02943b.
Повний текст джерелаЧернова, Елена Михайловна, Андрей Анатольевич Репин, Владимир Владимирович Туровцев, and Юрий Димитриевич Орлов. "A STUDY OF THE ALKYLPROPARGYL RADICAL ELECTRON STRUCTURES IN THE FRAMEWORK OF QTAIM." Вестник Тверского государственного университета. Серия: Химия, no. 2(40) (June 6, 2020): 46–52. http://dx.doi.org/10.26456/vtchem2020.2.6.
Повний текст джерелаPtak, Maciej, Ines E. Collings, Katrine L. Svane, Adam Sieradzki, Waldeci Paraguassu, and 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, no. 28 (2019): 8660–68. http://dx.doi.org/10.1039/c9tc01924c.
Повний текст джерелаBettens, Tom, Mercedes Alonso, Paul Geerlings, and Frank De Proft. "Implementing the mechanical force into the conceptual DFT framework: understanding and predicting molecular mechanochemical properties." Physical Chemistry Chemical Physics 21, no. 14 (2019): 7378–88. http://dx.doi.org/10.1039/c8cp07349j.
Повний текст джерелаUsman, Mohammad, Mark D. Smith, Vancho Kocevski, Theodore Besmann, and Hans-Conrad zur Loye. "Complex cobalt silicates and germanates crystallizing in a porous three-dimensional framework structure." CrystEngComm 22, no. 6 (2020): 1112–19. http://dx.doi.org/10.1039/c9ce01662g.
Повний текст джерелаMajeed, Muhammad K., Adil Saleem, M. Umar Majeed, Mina Lotfi, M. Muzammal Hussain, and Hongyu Gong. "Metal–organic framework mediated nickel doped copper ferrite for superior lithium storage." Sustainable Energy & Fuels 5, no. 10 (2021): 2715–23. http://dx.doi.org/10.1039/d1se00200g.
Повний текст джерелаSaleh, Gabriele, Chen Xu, and Stefano Sanvito. "Ab initio surface properties of Ag–Sn alloys: implications for lead-free soldering." Physical Chemistry Chemical Physics 20, no. 6 (2018): 4277–86. http://dx.doi.org/10.1039/c7cp07551k.
Повний текст джерелаKorabel’nikov, D. V., and 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, no. 48 (2016): 33126–33. http://dx.doi.org/10.1039/c6cp06902a.
Повний текст джерелаSaikia, Nabanita, Shashi P. Karna, and Ravindra Pandey. "Theoretical study of gas and solvent phase stability and molecular adsorption of noncanonical guanine bases on graphene." Physical Chemistry Chemical Physics 19, no. 25 (2017): 16819–30. http://dx.doi.org/10.1039/c7cp02944f.
Повний текст джерелаHossain, 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, no. 8 (2023): 5576–89. http://dx.doi.org/10.1039/d2ra07910k.
Повний текст джерелаChen, Lu, Jianxiong Pan, Jing Zhang, Junfeng Cheng, Luyan Xu, and Neng Ye. "FDSS-Based DFT-s-OFDM for 6G Wireless Sensing." Sensors 23, no. 3 (January 29, 2023): 1495. http://dx.doi.org/10.3390/s23031495.
Повний текст джерелаHusain, 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, no. 50 (2022): 32338–49. http://dx.doi.org/10.1039/d2ra05602j.
Повний текст джерелаRahman, 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, no. 23 (2023): 15457–66. http://dx.doi.org/10.1039/d3ra01451g.
Повний текст джерелаJędrzkiewicz, D., D. Kantorska, J. Wojtaszak, J. Ejfler, and S. Szafert. "DFT calculations as a ligand toolbox for the synthesis of active initiators for ROP of cyclic esters." Dalton Transactions 46, no. 15 (2017): 4929–42. http://dx.doi.org/10.1039/c7dt00394c.
Повний текст джерелаSun, Jiang, Xin Zhou, and Shengbin Lei. "Host–guest architectures with a surface confined imine covalent organic framework as two-dimensional host networks." Chemical Communications 52, no. 56 (2016): 8691–94. http://dx.doi.org/10.1039/c5cc09276k.
Повний текст джерелаLanda, Alexander, Per Söderlind, and Amanda Wu. "Phase Stability in U-6Nb Alloy Doped with Ti from the First Principles Theory." Applied Sciences 10, no. 10 (May 15, 2020): 3417. http://dx.doi.org/10.3390/app10103417.
Повний текст джерелаRodríguez-Kessler, Peter L., Adán R. Rodríguez-Domínguez, and Alvaro Muñoz-Castro. "On the structure and reactivity of PtnCun (n = 1–7) alloy clusters." Physical Chemistry Chemical Physics 23, no. 12 (2021): 7233–39. http://dx.doi.org/10.1039/d1cp00379h.
Повний текст джерелаDel Rosal, Iker, Iann C. Gerber, Romuald Poteau, and Laurent Maron. "Grafting of lanthanide complexes on silica surfaces dehydroxylated at 200 °C: a theoretical investigation." New Journal of Chemistry 39, no. 10 (2015): 7703–15. http://dx.doi.org/10.1039/c5nj01645b.
Повний текст джерелаKauppinen, Minttu M., Marko M. Melander, and Karoliina Honkala. "First-principles insight into CO hindered agglomeration of Rh and Pt single atoms on m-ZrO2." Catalysis Science & Technology 10, no. 17 (2020): 5847–55. http://dx.doi.org/10.1039/d0cy00413h.
Повний текст джерелаVerma, Anand Mohan, and 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, no. 40 (2019): 22320–30. http://dx.doi.org/10.1039/c9cp04858h.
Повний текст джерелаWithanage, Kushantha P. K., Kamal Sharkas, J. Karl Johnson, John P. Perdew, Juan E. Peralta, and Koblar A. Jackson. "Fermi–Löwdin orbital self-interaction correction of adsorption energies on transition metal ions." Journal of Chemical Physics 156, no. 13 (April 7, 2022): 134102. http://dx.doi.org/10.1063/5.0078970.
Повний текст джерелаSeth, Saikat Kumar, Antonio Bauzá, and Antonio Frontera. "Screening polymorphism in a Ni(ii) metal–organic framework: experimental observations, Hirshfeld surface analyses and DFT studies." CrystEngComm 20, no. 6 (2018): 746–54. http://dx.doi.org/10.1039/c7ce01991b.
Повний текст джерелаPan, Yong, and Weihua Zhu. "Designing and looking for novel cage compounds based on bicyclo-HMX as high energy density compounds." RSC Advances 8, no. 1 (2018): 44–52. http://dx.doi.org/10.1039/c7ra11584a.
Повний текст джерелаPétry, Nicolas, Hafid Benakki, Eric Clot, Pascal Retailleau, Farhate Guenoun, Fatima Asserar, Chakib Sekkat, Thomas-Xavier Métro, Jean Martinez, and Frédéric Lamaty. "A mechanochemical approach to access the proline–proline diketopiperazine framework." Beilstein Journal of Organic Chemistry 13 (October 19, 2017): 2169–78. http://dx.doi.org/10.3762/bjoc.13.217.
Повний текст джерелаЧернова, Елена Михайловна, Наталья Петровна Русакова, Евгений Александрович Мирошниченко, and Юрий Димитриевич Орлов. "EFFECT OF FREE VALENCE ON THE ELECTRON DENSITY DISTRIBUTION IN A BENZENE RING." Вестник Тверского государственного университета. Серия: Химия, no. 4(46) (December 27, 2021): 85–89. http://dx.doi.org/10.26456/vtchem2021.4.10.
Повний текст джерелаCai, Jiali, Minna Zhi, Junyuan Hu, Tingting Pu, Kai Guo, and Lili Zhao. "Mechanistic study of the bismuth mediated fluorination of arylboronic esters and further rational design." RSC Advances 12, no. 37 (2022): 24208–16. http://dx.doi.org/10.1039/d2ra04296g.
Повний текст джерелаRodríguez-Kessler, Peter L., Adán R. Rodríguez-Domínguez, Pedro Alonso-Dávila, Pedro Navarro-Santos, and Alvaro Muñoz-Castro. "Structural and electronic properties for Be-doped Ptn (n = 1–12) clusters obtained by DFT calculations." Physical Chemistry Chemical Physics 24, no. 13 (2022): 7856–61. http://dx.doi.org/10.1039/d1cp05410d.
Повний текст джерелаZiat, Younes, Maryama Hammi, Zakaryaa Zarhri, Charaf Laghlimi, Rachid Bouachraoui, Omar El Rhazouani, and 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, no. 05 (February 17, 2020): 2050020. http://dx.doi.org/10.1142/s0217979220500204.
Повний текст джерелаLinton, Nathan, and Dilpuneet S. Aidhy. "A machine learning framework for elastic constants predictions in multi-principal element alloys." APL Machine Learning 1, no. 1 (March 1, 2023): 016109. http://dx.doi.org/10.1063/5.0129928.
Повний текст джерелаFerreira, Lucas Oliveira Gomes, André Luiz Marques Serrano, and Nara Cristina Ferreira Mendes. "Dimensionamento da força de trabalho frente a um grande volume de dados." P2P E INOVAÇÃO 8, no. 2 (March 29, 2022): 121–40. http://dx.doi.org/10.21721/p2p.2022v8n2.p121-140.
Повний текст джерелаZhang, Xiu-Qing, Zhao-Yi Zeng, Yan Cheng, and Guang-Fu Ji. "Lattice dynamics, phonon vibrational spectra, and thermal properties of tetragonal SrPt3P: a first-principles study." RSC Advances 6, no. 32 (2016): 27060–67. http://dx.doi.org/10.1039/c5ra24600h.
Повний текст джерелаSzécsényi, Ágnes, Guanna Li, Jorge Gascon, and 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, no. 33 (2018): 6765–73. http://dx.doi.org/10.1039/c8sc02376j.
Повний текст джерелаSouto, Manuel, Joaquín Calbo, Samuel Mañas-Valero, Aron Walsh, and Guillermo Mínguez Espallargas. "Charge-transfer interactions between fullerenes and a mesoporous tetrathiafulvalene-based metal–organic framework." Beilstein Journal of Nanotechnology 10 (September 18, 2019): 1883–93. http://dx.doi.org/10.3762/bjnano.10.183.
Повний текст джерелаYang, Dapeng, Jinfeng Zhao, Min Jia, and 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, no. 54 (2017): 34034–40. http://dx.doi.org/10.1039/c7ra05976k.
Повний текст джерелаKultaeva, Anastasia, Timur Biktagirov, Jens Bergmann, Linda Hensel, Harald Krautscheid, and 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, no. 46 (2017): 31030–38. http://dx.doi.org/10.1039/c7cp06420a.
Повний текст джерелаChen, Peng, Jin-Yu Zou, and Bang-Gui Liu. "Intrinsic ferromagnetism and quantum anomalous Hall effect in a CoBr2monolayer." Physical Chemistry Chemical Physics 19, no. 21 (2017): 13432–37. http://dx.doi.org/10.1039/c7cp02158e.
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