Theoretical Study of the Adsorption of 2-Propanol onto Silica Surfaces on the Basis of and Density Functional Calculations by Mariam R. Abdallah, Muhammad A. Hasan, Mohamed I. Zaki

“…The Hartree–Fock (HF) and Density Functional Theory (DFT) approaches, employing a 6–31G(d) basis set, were used to calculate the geometries, electronic structures, vibrational frequencies and adsorption energies of the adsorption complexes formed. …”
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Effect of Electronegativity and Charge Balance on the Visible-Light-Responsive Photocatalytic Activity of Nonmetal Doped Anatase TiO2 by Jibao Lu, Hao Jin, Ying Dai, Kesong Yang, Baibiao Huang

“…The origin of visible light absorption and photocatalytic activity of nonmetal doped anatase TiO2 were investigated in details in this work based on density functional theory calculations. Our results indicate that the electronegativity is of great significance in the band structures, which determines the relative positions of impurity states induced by the doping species, and further influences the optical absorption and photocatalytic activities of doped TiO2. …”
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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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Mercury Monohalides as Ligands in Transition Metal Complexes by Matteo Busato, Jesús Castro, Domenico Piccolo, Marco Bortoluzzi

“…The formal oxidation state of mercury is sometimes ambiguous and thus {Hg-Y} can be considered as a Lewis acid or base on varying the transition metal fragment. Density functional theory calculations on selected Group 6 and Group 9 model compounds are provided in order to shed light on this aspect.…”
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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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Different behavior of Nano sheet and Bulk of the hexagonal boron nitride with first principal calculation approach by Abbas FarhadiKoutenaei, Marwa Ali Mahdi, Ali Bahari, Ali Al-Jelif

“…In the present work, the electronic, optical, and nano structural properties of boron nitride samples (in monolayer, bilayer and bulk form) were determined with the help of density functional theory (DFT) and calculations using the Siesta package and the generalized gradient approximation (GGA). …”
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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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Sub-bandgap charge harvesting and energy up-conversion in metal halide perovskites: ab initio quantum dynamics by Bipeng Wang, Weibin Chu, Yifan Wu, Wissam A. Saidi, Oleg V. Prezhdo

“…By combining ab initio time-dependent density functional theory, nonadiabatic molecular dynamics and machine learning, we advance quantum dynamics simulation to nanosecond timescale and demonstrate that large fluctuations of MHP defect energy levels extend light absorption to longer wavelengths and enable trapped charges to escape into bands. …”
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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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