Sensitive dependence of pairing symmetry on Ni-e g crystal field splitting in the nickelate superconductor La3Ni2O7 by Chengliang Xia, Hongquan Liu, Shengjie Zhou, Hanghui Chen

“…By combining density-functional-theory (DFT), maximally-localized-Wannier-function, and linearized gap equation with random-phase-approximation, we find that the pairing symmetry of La3Ni2O7 is d x y , if its DFT band structure is accurately reproduced by a downfolded bilayer two-orbital model. …”
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Microwave assisted palladium catalyzed carbon-carbon bond formation to synthesise novel benzimidazole derivatives and their Photophysical properties, molecular docking, and DFT stu... by Vijayabharathi Sundharaj, S. Sarveswari

“…Furthermore, density functional theory (DFT) calculations were performed at the B3LYP/6-31G′(d,p) foundational level set. …”
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Electronic structure and thermoelectric properties of CoTiSi half-Heusler alloy: Doping overtones by A. Shukla, Sadhana Matth, Raghavendra Pal, S. S. A. Warsi, Himanshu Pandey

“…In this study, we investigate the thermoelectric properties of the CoTiSi half-Heusler alloy using density functional theory calculations implemented via the WIEN2k package. …”
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Effect of Hubbard U-corrections on the electronic and magnetic properties of 2D materials: a high-throughput study by Sahar Pakdel, Thomas Olsen, Kristian S. Thygesen

“…Specifically, we use density functional theory (DFT) with the PBE and PBE+U approximations to calculate the crystal structure, band gaps, and magnetic parameters of 638 monolayers. …”
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Computational Chemistry Study of pH-Responsive Fluorescent Probes and Development of Supporting Software by Ximeng Zhu, Yongchun Wei, Xiaogang Liu

“…Using time-dependent density functional theory (TDDFT), we successfully predicted the fluorescence emission wavelengths of BBP under various protonation states, achieving an average deviation of 6.0% from experimental excitation energies. …”
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Effect of Fe Concentration on Fe-Doped Anatase TiO2 from GGA + U Calculations by Hsuan-Chung Wu, Sheng-Hong Li, Syuan-Wei Lin

“…To comprehend the photocatalytic mechanisms of anatase Ti1−𝑥Fe𝑥O2 with various concentrations of Fe, this study performed first principles calculations based on density functional theory with Hubbard U on-site correction to evaluate the crystal structure, impurity formation energy, and electronic structure. …”
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Importance of the α-plot Method in the Characterization of Nanoporous Materials by Jhonny Villarroel-Rocha, Deicy Barrera, Andrés A. García Blanco, Ma. Eugenia Roca Jalil, Karim Sapag

“…The method is critically compared with other similar methods such as the Dubinin–Radushkevich, t-plot and those based on density functional theory (DFT). For comparison purposes, several nanoporous materials with different chemical properties were selected. …”
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THEORETICAL AND INSILCO PHARMACOKINETIC INVESTIGATIONS ON SOME PHENYL PIPERIDINE DERIVATIVES AS NOVEL ANTIDEPRESSANT AGENTS by Olasupo Sabitu Babatunde Babatunde, Adamu Uzairu, Gideon Adamu Shallangwa, Sani Uba

“… A theoretical bioinformatic investigation was carried out on some Inhibitors of serotonin transporter (SERT) of Phenyl piperidine derivatives using Density Functional Theory (DFT/B3LYP/6-31G*) at ground state with Spartan 14 V1.1.4 software in modeling the antipsychotic activity of the compounds. …”
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The Analysis of the Transformation Mechanism of cBN Crystals with the First-Principle Calculation by Lichao Cai, Bin Xu, Meizhe Lv, Xiaohong Fan

“…Based on the density functional theory, the surface energy of low-index surfaces of cBN, hexagonal boron nitride (hBN), and lithium boron nitride (Li3BN2) at the cBN synthetic temperature of 1700 K and synthetic pressure of 5.0 GPa is calculated. …”
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Mechanisms of Visible Light Photocatalysis in N-Doped Anatase TiO2 with Oxygen Vacancies from GGA+U Calculations by Hsuan-Chung Wu, Yu-Siang Lin, Syuan-Wei Lin

“…We have systematically studied the photocatalytic mechanisms of nitrogen doping in anatase TiO2 using first-principles calculations based on density functional theory, employing Hubbard U (8.47 eV) on-site correction. …”
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Unveiling the Multifaceted Nature of Sr2FeMoO6 Double Perovskites: Insights into Electronic and Optical Properties by Hajjami Manal, Oublkacem Ali, Benhouria Younes

“…In order to gain insight into its electronic structure, calculations are performed using the density functional theory (DFT) approach integrated into the Quantum Espresso software package. …”
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First-Principles Study on Adsorption and Decomposition of NOx on Mo (110) Surface by Yunmi Huang, Haijun Luo, Changkun Dong

“…Based on the density functional theory, the adsorption and decomposition of NOx (x = 1, 2) on Mo (110) surface are studied with first-principles calculations. …”
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Computational Studies on the Molecule 1-(2-Hydroxyethyl)-5-Fluorouracil in Gas Phase and Aqueous Solution and Prediction of Its Confinement inside Capped Nanotubes by Y. Tadjouteu Assatse, G. W. Ejuh, F. Tchoffo, J. M. B. Ndjaka

“…Density functional theory (DFT) calculations were performed on a fluorouracil derivative at the B3LYP/6−31+G(d) level. …”
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Electronic descriptors for designing high-entropy alloy electrocatalysts by leveraging local chemical environments by Guolin Cao, Sha Yang, Ji-Chang Ren, Wei Liu

“…Our model offers an accurate and robust description of the binding strengths of intermediates with different adsorption configurations on HEAs, supported by external density functional theory calculations. Importantly, the local environmental electronegativity of the HEA surface is strongly related to the d-band profile of the center atom(s) embedded within. …”
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Enhanced Carrier Injection Across S/D Contacts in Selenium-Based TMD FETs Using KI and Metal Induced Gap-States Engineering by Kuruva Hemanjaneyulu, Jeevesh Kumar, Utpreksh Patbhaje, Mayank Shrivastava

“…This manuscript presents a unique charge transfer doping technique using potassium iodide (KI) solution for Selenium-based TMDs, which resulted in charge transfer/doping near the contact edges; however, unlike earlier reports, it doesn’t affect the channel region in the presence of the dopant (i.e., KI). Density functional theory (DFT) based computations are used to investigate these unique experimental observations. …”
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Investigation of photophysical properties and potential biological applications of substituted tris(polypyridyl)ruthenium(II) complexes by T. Sumitha Celin, G. Allen Gnana Raj, T. S. Prathima, M. M. Balamurali

“…The variations in the electronic properties of the complex in the ground and excited states were determined by density functional theory (DFT) methods, and their effects on the anticancer, antioxidant, and antimicrobial activities were also evaluated by molecular docking and dynamic simulation studies. …”
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Dependence of Geometric and Spectroscopic Properties of Double-walled Boron Nitride Nanotubes on Interwall Distance by Metin Aydin

“…We have used density functional theory (DFT) and time dependent (TD)-DFT to systematically investigate the dependency of the geometric and vibroelectronic properties of zigzag and armchair-type doublewalled boron nitride nanotubes ((0,m)@(0,n) and (m,m) @(n,n)-DWBNNTs) on the interwall distance (ΔR) and the number of unit cells. …”
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On the enhancement of the efficiency of concentrated solar power plants using nanofluids based on a linear silicone fluid and Pt nanoparticles by Juan Jesús Gallardo, Desireé De los Santos, Iván Carrillo-Berdugo, Rodrigo Alcántara, Javier Navas

“…Specific heat enhancements are also discussed in view of the strength of the interactions between methyl siloxane groups and low Miller index surfaces of Pt, with data from density functional theory simulations.…”
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DFT Calculations and Molecular Docking Studies on a Chromene Derivative by Najet Aouled Dlala, Younes Bouazizi, Houcine Ghalla, Naceur Hamdi

“…The molecular geometry and the vibrational frequencies are computed in the frame of density functional theory at the B3LYP/6-311++G(d,p) level of theory. …”
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The Effect of Interaction between Nanofillers and Epoxy on Mechanical and Thermal Properties of Nanocomposites: Theoretical Prediction and Experimental Analysis by S. Khostavan, M. Fazli, M. Ghorbanzadeh Ahangari, Y. Rostamiyan

“…In this paper, we first investigated interaction between carbon nanotube (CNT) and montmorillonite clay (MMT) absorbing on epoxy surface in a theoretical study based on the density functional theory (DFT) calculations. Results showed the interaction energy of -1.93 and -0.11 eV for MMT/epoxy and CNT/epoxy, respectively. …”
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