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Journal articles on the topic 'DFT Framework'

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Author: Grafiati

Published: 6 September 2023

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1

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.

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2

Palos, 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.

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Density functional theory (DFT) has been applied to modeling molecular interactions in water for over three decades. The ubiquity of water in chemical and biological processes demands a unified understanding of its physics, from the single molecule to the thermodynamic limit and everything in between. Recent advances in the development of data-driven and machine-learning potentials have accelerated simulation of water and aqueous systems with DFT accuracy. However, anomalous properties of water in the condensed phase, where a rigorous treatment of both local and non-local many-body (MB) interactions is in order, are often unsatisfactory or partially missing in DFT models of water. In this review, we discuss the modeling of water and aqueous systems based on DFT and provide a comprehensive description of a general theoretical/computational framework for the development of data-driven many-body potentials from DFT reference data. This framework, coined MB-DFT, readily enables efficient many-body molecular dynamics (MD) simulations of small molecules, in both gas and condensed phases, while preserving the accuracy of the underlying DFT model. Theoretical considerations are emphasized, including the role that the delocalization error plays in MB-DFT potentials of water and the possibility to elevate DFT and MB-DFT to near-chemical-accuracy through a density-corrected formalism. The development of the MB-DFT framework is described in detail, along with its application in MB-MD simulations and recent extension to the modeling of reactive processes in solution within a quantum mechanics/MB molecular mechanics (QM/MB-MM) scheme, using water as a prototypical solvent. Finally, we identify open challenges and discuss future directions for MB-DFT and QM/MB-MM simulations in condensed phases.

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3

Nazarian, 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.

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4

Wang, 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.

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Using a dispersion-corrected density functional theory (DFT-D) method, this work shows that Ni₃(BTC)₂ can be potentially considered as promising adsorbent for O₂/N₂ separation with easier deoxygenation.

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5

Li 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.

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<p>Dynamic Fault Tree (DFT) is used widely in the community of reliability and safety analysis of a complex system. DFT is a high-level modeling language lacking formal semantics, so we need to convert it to a mathematical model to analyze. The conventional analysis method can only solve the DFT with discrete or exponential distribution, but not the DFT with mixed distributions. To this end, we first propose a TBN framework to represent the DFT with mixed failure distribution by extending the BN and introduce Dirac delta functions and unit-step functions into the framework to represent the logical relationship and temporal relationship between the nodes, respectively. To run the standard BN inference algorithm over TBN, we fit the failure distribution of the nodes by using k-piece and n-degree polynomials. We then propose a transformation method from DFT to TBN and prove the equivalence of the transformation. Finally, the analysis of the DFT model of the X2000 avionics system shows that our approach can effectively analyze the reliability of mixed distribution failure models. Moreover, the accuracy and efficiency of the analysis are significantly better than current mainstream methods.</p> <p> </p>

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6

Soto-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.

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This paper presents a parallel implementation of a kind of discrete Fourier transform (DFT): the vector-valued DFT. The vector-valued DFT is a novel tool to analyze the spectra of vector-valued discrete-time signals. This parallel implementation is developed in terms of a mathematical framework with a set of block matrix operations. These block matrix operations contribute to analysis, design, and implementation of parallel algorithms in multicore processors. In this work, an implementation and experimental investigation of the mathematical framework are performed using MATLAB with the Parallel Computing Toolbox. We found that there is advantage to use multicore processors and a parallel computing environment to minimize the high execution time. Additionally, speedup increases when the number of logical processors and length of the signal increase.

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7

Chermak, 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.

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8

Srivastava, 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.

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9

Gao, 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.

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10

MORBEC, 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.

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The exchange energy of an arbitrary collinear-spin many-body system in an external magnetic field is a functional of the spin-resolved charge and current densities, Ex[n↑,n↓,j↑,j↓]. Within the framework of density-functional theory (DFT), we show that the dependence of this functional on the four densities can be fully reconstructed from either of two extreme limits: a fully polarized system or a completely unpolarized system. Reconstruction from the limit of an unpolarized system yields a generalization of the Oliver-Perdew spin scaling relations from spin-DFT to current-DFT. Reconstruction from the limit of a fully polarized system is used to derive the high-field form of the local-spin-density approximation to current-DFT and to magnetic-field DFT.

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11

ZHOU, 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.

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A theoretical way is proposed, by which any hard sphere density functional approximation (DFA) can be applied to non-hard sphere fluids for the calculation of density profile in the framework of density functional theory (DFT). Used as examples, the present formalism is combined respectively with two recently proposed hard sphere DFAs to predict the density profile of Lennard–Jones (LJ) fluid, hard core square well (SW) fluid and penetrable potenial fluid subjected to diverse external fields. Extensive comparison between theoretical predictions and corresponding simulation results shows that the present theoretical way, when combined with an accurate hard sphere DFA, can perform well for calculating the density profile of the non-uniform fluids of the above mentioned potentials. Concretely speaking, for LJ and hard core SW fluid, even a less accurate FEDFA is sufficient, while for extreme potential such as the penetrable potenial, a more accurate adjustable parameter free version of LTDFA is needed to combine with the present theoretical way to predict density profile satisfactorily. The advantage of the proposed theoretical way is that the resultant DFA is applicable to both subcritical and supercritical temperature cases, thereby overcoming the disadvantages of previous two categories of DFT approach.

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12

Kirkpatrick, 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.

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Improving DFT with deep learning In the past 30 years, density functional theory (DFT) has emerged as the most widely used electronic structure method to predict the properties of various systems in chemistry, biology, and materials science. Despite a long history of successes, state-of-the-art DFT functionals have crucial limitations. In particular, significant systematic errors are observed for charge densities involving mobile charges and spins. Kirkpatrick et al . developed a framework to train a deep neural network on accurate chemical data and fractional electron constraints (see the Perspective by Perdew). The resulting functional outperforms traditional functionals on thorough benchmarks for main-group atoms and molecules. The present work offers a solution to a long-standing critical problem in DFT and demonstrates the success of combining DFT with the modern machine-learning methodology. —YS

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13

van 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.

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14

Shaik, 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.

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The ground state and photoionization properties of Nax (x = 20, 40, and 92) clusters are investigated using a method based on density functional theory (DFT) in a spherical jellium frame. Two different exchange–correlation treatments with the Gunnarsson–Lundqvist parametrization are used: (i) the electron self-interaction correction (SIC) scheme and (ii) the van Leeuwen–Baerends (LB94) scheme based on the gradient of the electron density. The shapes of the mean-field potentials and bound state properties, obtained in the two schemes, qualitatively agree, but differ in the details. The effect of the schemes on the photoionization dynamics, calculated in linear response time-dependent DFT is compared, in which the broader features are found to be universal. The general similarity of the results in SIC and LB94 demonstrates the reliability of DFT treatments. The study further elucidates the evolution of the ground state and ionization description as a function of the cluster size.

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15

Baghban, 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.

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16

Чернова, 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.

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Методом DFT B3LYP/6-311++G(3df,3pd) найдено распределение электронной плотности соединений гомологического ряда пропаргильных радикалов. В рамках квантовой теории атомов в молекуле (QTAIM) проведено исследование их электронного строения, выделен радикальный центр и отмечена делокализация спиновой плотности по значительному объему радикалов, что можно объяснить в рамках классической теории как суперпозицию структур. The electron density of the homologues of the propargyl radical series were found by DFT B3LYP/6-311++G(3df, 3pd) method. Within the “quantum theory of atoms in a molecules” (QTAIM) their electron structures were studied, radical centres were specified and it was shown that the spin density was delocalized over a significant volume of radicals. This phenomenon can be explained in the framework of classical theory as a superposition of structures.

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17

Ptak, 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.

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18

Bettens, 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.

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19

Usman, 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.

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Single crystals of new cesium cobalt silicates and germanates exhibiting three-dimensional, ion-exchangeable crystal structures were grown from a mixed CsCl–CsF flux, and their electronic and magnetic properties were studied using DFT calculations.

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20

Majeed, 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.

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A metal–organic framework mediated nickel doped ferrite composite with superior lithium storage properties was successfully synthesized. A DFT study also elucidated the reaction pathway for Cu_1−xNi_xFe₂O₄.

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21

Saleh, 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.

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22

Korabel’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.

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23

Saikia, 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.

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24

Hossain, 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.

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25

Chen, 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.

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Integrated sensing and communications (ISAC) is emerging as a key technology of 6G. Owing to the low peak-to-average power ratio (PAPR) property, discrete Fourier transform spread orthogonal frequency-division multiplexing (DFT-s-OFDM) is helpful to improve the sensing range and suitable for high-frequency transmission. However, compared to orthogonal frequency-division multiplexing (OFDM), the sensing accuracy of DFT-s-OFDM is relatively poor. In this paper, frequency-domain spectral shaping (FDSS) is adopted to enhance the performances of DFT-s-OFDM including sensing accuracy and PAPR by adjusting the correlation of signals. Specifically, we first establish a signal model for the ISAC system, followed by the description of performance indicators. Then, we analyze the influence of amplitude fluctuation of frequency domain signals on sensing performance, which shows the design idea of FDSS-enhanced DFT-s-OFDM. Further, a FDSS-enhanced DFT-s-OFDM framework is introduced for ISAC, where two types of FDSS filters including a pre-equalization filter and an isotropic orthogonal transform algorithm (IOTA) filter are designed. The simulation results show that the proposed scheme can obtain about 4 dB performance gain in terms of sensing accuracy over DFT-s-OFDM. In addition, FDSS-enhanced DFT-s-OFDM can significantly reduce PAPR and improve the power amplifier efficiency.

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26

Husain, 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.

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27

Rahman, 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.

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Herein, the optoelectronic, structural, thermoelectric, and elastic characteristics of M2LiCeF6 (M = Rb and Cs) double perovskite compounds were investigated using ab initio modeling in the DFT framework.

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28

Jędrzkiewicz, 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.

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New heteroleptic zinc dimeric complexes bearing an aminophenolate ligand of a single-site initiator framework were synthesized and characterized by spectroscopic methods, X-ray analysis, and DFT calculations.

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29

Sun, 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.

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30

Landa, 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.

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First-principles calculations within the density-functional-theory (DFT) approach are conducted in order to explore and explain the effect of small amounts of titanium on phase stability in the U-6Nb alloy. During rapid quenching from high to room temperature, metastable phases α′ (orthorhombic), α″ (monoclinic), and γ0 (tetragonal) can form, depending on Nb concentration. Important mechanical properties depend on the crystal structure and, therefore, an understanding of the effect of impurities on phase stability is essential. Insights on this issue are obtained from quantum-mechanical DFT calculations. The DFT framework does not rely on any material-specific assumptions and is therefore ideal for an unbiased investigation of the U-Nb system.

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31

Rodríguez-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.

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32

Del 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.

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33

Kauppinen, 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.

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Kinetic and thermodynamic stability of single-atom and nanocluster catalysts is addressed under reaction conditions within a DFT-parametrised multi-scale thermodynamic framework combining atomistic, non-equilibrium, and nanothermodynamics.

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34

Verma, 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.

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35

Withanage, 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.

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Density functional theory (DFT)-based descriptions of the adsorption of small molecules on transition metal ions are prone to self-interaction errors. Here, we show that such errors lead to a large over-estimation of adsorption energies of small molecules on Cu+, Zn+, Zn2+, and Mn+ in local spin density approximation (LSDA) and Perdew, Burke, Ernzerhof (PBE) generalized gradient approximation calculations compared to reference values computed using the coupled-cluster with single, doubles, and perturbative triple excitations method. These errors are significantly reduced by removing self-interaction using the Perdew–Zunger self-interaction correction (PZ-SIC) in the Fermi–Löwdin Orbital (FLO) SIC framework. In the case of FLO-PBE, typical errors are reduced to less than 0.1 eV. Analysis of the results using DFT energies evaluated on self-interaction-corrected densities [DFT(@FLO)] indicates that the density-driven contributions to the FLO-DFT adsorption energy corrections are roughly the same size in DFT = LSDA and PBE, but the total corrections due to removing self-interaction are larger in LSDA.

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36

Seth, 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.

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37

Pan, 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.

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We designed four cage compounds by introducing intramolecular linkages into the bicyclo-HMX framework. Their molecular and electronic structures, energetic properties, thermal stability, and impact sensitivity were evaluated using DFT.

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38

Pétry, 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.

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Ball milling was exploited to prepare a substituted proline building block by mechanochemical nucleophilic substitution. Subsequently, the mechanocoupling of hindered proline amino acid derivatives was developed to provide proline–proline dipeptides under solvent-free conditions. A deprotection–cyclization sequence yielded the corresponding diketopiperazines that were obtained with a high stereoselectivity which could be explained by DFT calculations. Using this method, an enantiopure disubstituted Pro–Pro diketopiperazine was synthesized in 4 steps, making 5 new bonds using a ball mill.

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39

Чернова, 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.

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Методом DFT B3LYP 6-311++G(3df,3pd) найдено распределение электронной плотности бензола и фенил-радикала. В рамках квантовой теории атомов в молекуле (QTAIM) проведено исследование влияния свободной валентности на структуру бензольного кольца. The electron density of benzene and phenyl-radical were found by DFT B3LYP 6-311++G(3df,3pd) method. Within the framework of the quantum theory of atoms in a molecule (QTAIM), the effect of free valence on the structure of a benzene ring has been studied.

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40

Cai, 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.

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DFT calculations disclosed the catalytic mechanism of the bismuth redox catalyzed fluorination of arylboronic esters. In addition, more efficient catalysts with the framework of tethered bis-anionic ligands were rationally designed.

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Rodríguez-Kessler, Peter L., Adán R. Rodríguez-Domínguez, Pedro Alonso-Dávila, Pedro Navarro-Santos, and Alvaro Muñoz-Castro. "Structural and electronic properties for Be-doped Pt_n (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.

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Ziat, 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.

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The goal of this paper is to study the effect of the small amount of molybdenum-doped [Formula: see text] on the magnetism behavior of that system. We utilized the density functional theory (DFT): DFT framework within MACHIKANEYAMA2002V09 package based on Coherent Potential Approximation (CPA). Inducing the magnetism in the diluted magnetic semiconductors (DMS) with a low dopant concentration at adequate room-temperature is a challenge, so, we restricted the Mo impurity at 2%. In addition, the small amount of Mo-doped [Formula: see text] is found optimal in many studies related to other fields. The ferromagnetic stability is observed in [Formula: see text] system, since the [Formula: see text] state of Mo element is found around the Fermi level and is 100% spin polarized, the half-metallic characteristic is useful in magnetoelectronic applications. Within the mean-field approximation (MFA) we predict the Curie temperature, as an obtained value, the [Formula: see text] K, consequently, the present system showed potential promise for real applications.

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Linton, 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.

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On the one hand, multi-principal element alloys (MPEAs) have created a paradigm shift in alloy design due to large compositional space, whereas on the other, they have presented enormous computational challenges for theory-based materials design, especially density functional theory (DFT), which is inherently computationally expensive even for traditional dilute alloys. In this paper, we present a machine learning framework, namely PREDICT (PRedict properties from Existing Database In Complex alloys Territory), that opens a pathway to predict elastic constants in large compositional space with little computational expense. The framework only relies on the DFT database of binary alloys and predicts Voigt–Reuss–Hill Young’s modulus, shear modulus, bulk modulus, elastic constants, and Poisson’s ratio in MPEAs. We show that the key descriptors of elastic constants are the A–B bond length and cohesive energy. The framework can predict elastic constants in hypothetical compositions as long as the constituent elements are present in the database, thereby enabling property exploration in multi-compositional systems. We illustrate predictions in a FCC Ni-Cu-Au-Pd-Pt system.

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Ferreira, 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.

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Esta pesquisa emprega técnicas bibliométricas para identificar as características primordiais da produção de artigos científicos sobre Dimensionamento da Força de Trabalho (DFT) e sua relação com big data. De natureza aplicada, abordagem qualitativa e caráter exploratório, o estudo faz uso de um levantamento de estudos sobre dimensionamento e big data, recuperando um total de 87 artigos científicos publicados entre 1992 a 2020. O objetivo dessa pesquisa é apresentar um framework de suporte à produção científica para a avaliação do DFT. A contribuição principal foi a sistematização de um referencial teórico consolidado de DFT para a composição de um ambiente big data. A pesquisa gerou perspectiva de continuidade por meios tecnológicos para solucionar problemas de gestão pública e de produtividade da capacidade indivíduos.

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Zhang, 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.

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The phonon vibrational spectra and thermal properties of the platinum-based superconductor SrPt₃P are investigated by the generalized gradient approximation (GGA) in the framework of density functional theory (DFT).

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Szécsényi, 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.

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Souto, 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.

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The design of metal–organic frameworks (MOFs) incorporating electroactive guest molecules in the pores has become a subject of great interest in order to obtain additional electrical functionalities within the framework while maintaining porosity. Understanding the charge-transfer (CT) process between the framework and the guest molecules is a crucial step towards the design of new electroactive MOFs. Herein, we present the encapsulation of fullerenes (C60) in a mesoporous tetrathiafulvalene (TTF)-based MOF. The CT process between the electron-acceptor C60 guest and the electron-donor TTF ligand is studied in detail by means of different spectroscopic techniques and density functional theory (DFT) calculations. Importantly, gas sorption measurements demonstrate that sorption capacity is maintained after encapsulation of fullerenes, whereas the electrical conductivity is increased by two orders of magnitude due to the CT interactions between C60 and the TTF-based framework.

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Yang, 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.

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Within the framework of DFT and TDDFT methods, we have investigated the novel system 2-phenylimidazo[4,5-b]pyridine (PIP) with respect to the dynamical behavior of its excited state in methanol (MeOH) solvents.

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Kultaeva, 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.

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Chen, 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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The electronic, magnetic, and topological properties of a CoBr₂monolayer are studied in the framework of density-functional theory (DFT) combined with tight-binding (TB) modeling in terms of the Wannier basis.

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