Density Functional Theoretical Computational Studies on 3-Methyl 2-Vinyl Pyridinium Phosphate by N. Kanagathara, V. J. Thanigaiarasu, V. Sabari, S. Elangovan

“…The molecular structure of 3-methyl 2-vinyl pyridinium phosphate (3M2VPP) has been optimized by using Density Functional Theory using B3LYP hybrid functional with 6-311++G (d, p) basis set in order to find the whole characteristics of the molecular complex. …”
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Computational Investigation of the Electronic and Optical Properties of Planar Ga-Doped Graphene by Nicole Creange, Costel Constantin, Jian-Xin Zhu, Alexander V. Balatsky, Jason T. Haraldsen

“…We simulate the optical and electrical responses in gallium-doped graphene. Using density functional theory with a local density approximation, we simulate the electronic band structure and show the effects of impurity doping (0–3.91%) in graphene on the electron density, refractive index, optical conductivity, and extinction coefficient for each doping percentage. …”
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Computational Study of Some Urolithin Derivatives-based Biomass Corrosion Inhibitors on the Fe (110), Cu(111) and Al(111) Surface by Rebaz A. Omer

“…The research uses Density Functional Theory (DFT) calculations and Monte Carlo (MC) simulations to compute quantum chemical parameters, Fukui function, and noncovalent interactions. …”
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QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDIES OF HYDROXAMIC ACID DERIVATIVES AS NOVEL CLASS INHIBITORS AGAINST HELICOBACTER PYLORI UREASE by Ibrahim Tijjani Ibrahim, Adamu Uzairu, Balarabe Sagagi

“… In order to develop quantitative structure-activity relationship (QSAR), for predicting antiulcer activity of hydroxamic acid analogues use as dataset and their antiulcer activity were obtained from the literature. Density Functional Theory (DFT) using B3LYP/6-31G* quantum chemical calculation method was used to find the optimized geometry of the studied compounds. …”
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Molecular Design of Novel Chemicals for Iron Sulfide Scale Removal by Abdulmujeeb T. Onawole, Ibnelwaleed A. Hussein, Hassan I. Nimir, Musa E. M. Ahmed, Mohammed A. Saad

“…In this work, the chelating abilities of four novel chemicals, designed using the in silico technique of density functional theory (DFT), are studied as potential iron sulfide scale removers. …”
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Theoretical understanding of water splitting by analyzing nanocatalyst photoabsorption spectra by Gollapalli Prince, Caspary Toroker Maytal

“…In the recent decade, a combination of different theoretical methods starting from density functional theory up to Bethe–Salpeter equation accounting for excitonic effects helped to establish that the *O intermediate is the rate limiting step in agreement with experimental data. …”
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Theoretical Study of the π-Bridge Influence with Different Units of Thiophene and Thiazole in Coumarin Dye-Sensitized Solar Cells by Rody Soto-Rojo, Jesús Baldenebro-López, Daniel Glossman-Mitnik

“…Geometry optimization, the energy levels and electron density of the Highest Occupied Molecular Orbital and the Lowest Unoccupied Molecular Orbital, and ultraviolet-visible absorption spectra were calculated by Density Functional Theory (DFT) and Time-Dependent-DFT. All molecular properties were analyzed to decide which dye was the most efficient. …”
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Study on the Adsorption Characteristics of Mo-Doped Graphene on the Decomposition Products of SF6 Substitute Gas Based on First-Principle Calculations by Can Ding, Xing Hu, Lu Feng

“…Based on the first-principles calculation method of density functional theory (DFT), the adsorption characteristics of intrinsic state graphene and Mo-doped graphene adsorbing SF6 and its substitute gas decomposition products are calculated and analyzed. …”
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Computational evaluation on spectroscopic (FT-IR, Raman), electronic and biological, and NLO properties of cirsilineol by DFT, ADMET, and molecular docking method by Tirth Raj Paneru, Poonam Tandon, Bhawani Datt Joshi

“…The computational evaluation was performed with density functional theory (DFT) at B3LYP/6−311++G(d,p) level of theory and drug-like characteristics rendered from ADMET analysis. …”
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Computational evaluation on spectroscopic (FT-IR, Raman), electronic and biological, and NLO properties of cirsilineol by DFT, ADMET, and molecular docking method by Tirth Raj Paneru, Poonam Tandon, Bhawani Datt Joshi

“…The computational evaluation was performed with density functional theory (DFT) at B3LYP/6−311++G(d,p) level of theory and drug-like characteristics rendered from ADMET analysis. …”
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Effect of Constituent Units, Type of Interflavan Bond, and Conformation on the Antioxidant Properties of Procyanidin Dimers: A Computational Outlook by Ana María Mendoza-Wilson, René Renato Balandrán-Quintana

“…The objective of this study was to analyze the effect of the constituent units, type of interflavan bond, and conformation on the antioxidant properties of PC dimers including PB3, PB4, PB5, PB6, PB7, and PB8, using the density functional theory (DFT) computational method. The analysis was performed in function of parameters that allow determining the ability of the molecules to transfer or to capture electrons, among which the chemical potential, bond dissociation enthalpy (BDE), gap energy, Fukui indices, and charge distribution of HOMO-LUMO orbitals. …”
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First-Principles Calculations on Atomic and Electronic Properties of Ge/4H-SiC Heterojunction by Bei Xu, Changjun Zhu, Xiaomin He, Yuan Zang, Shenghuang Lin, Lianbi Li, Song Feng, Qianqian Lei

“…Based on the density functional theory, the work of adhesion, relaxation energy, density of states, and total charge density are calculated. …”
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Quantum mechanical insights into Edge-Dependent electronic properties of phosphorene nanoribbons by Mohammadamir Bazrafshan, Adeleh Vatankhahan, Farhad Khoeini, Omid Farzadian

“…This study investigates the electronic properties of phosphorene nanoribbons (PNRs) with different edge configurations using density functional theory (DFT). It addresses the role of sublattices in zigzag and armchair phosphorene nanoribbons, identifying six different edge configurations for zigzag and two for armchair edges. …”
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Crystal structure, Hirshfeld surfaces analysis, vibrational spectroscopy, thermal behavior, and DFT study of S-triazine perchlorate by Chaima Zouari, Thameur Dammak, Jerome Lhoste, Mohamed Boujelbene, Mohamed Abdelhedi

“…Computational studies employing density functional theory (DFT) complemented the experimental findings, corroborating the material’s structural and electronic properties.…”
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Calculation of the molecular properties of five cephalosporins: cephradine, cephalexin, cefadroxil, cefprozil and ceftobiprole by Elso Manuel Cruz Cruz, Eslhey María Sánchez Domínguez

“…The molecular properties were calculated following the density functional theory. The densities of atomic charges and the frontier orbitals were analyzed. …”
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Development of a Neuroevolution Machine Learning Potential of Al-Cu-Li Alloys by Fei Chen, Han Wang, Yanan Jiang, Lihua Zhan, Youliang Yang

“…The results obtained from this potential function are compared with those from Density Functional Theory (DFT) calculations, with training errors of 2.1 meV/atom for energy, 47.4 meV/Å for force, and 14.8 meV/atom for virial, demonstrating high training accuracy. …”
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Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2 by Shahid Hussain, Shahzad Ali Shahid Chatha, Abdullah Ijaz Hussain, Riaz Hussain, Muhammad Yasir Mehboob, Shabbir Muhammad, Zaheer Ahmad, Khurshid Ayub

“…Adsorption of SO2 on pure B12P12 and Zn-doped B12P12 is investigated through density functional theory methods. Zn adsorption on BP delivers four optimized geometries: B-Top, P-top, b64, and ring-enlarged geometry with adsorption energies of −57.12 kJ/mol, −14.50 kJ/mol, −22.94 kJ/mol, and −14.83 kJ/mol, respectively. …”
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Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical Calculations by Pablo Húmpola, Héctor S. Odetti, Alberto G. Albesa, José L. Vicente

“…The adsorption of phenol from aqueous solutions on carbon surfaces is discussed from different theoretical points of view, such as Monte–Carlo simulations, semi-empirical calculations, density functional theory and molecular dynamics. We performed a quantitative analysis of the adsorption of aromatics in general, and phenolic compounds in particular, through semi-empirical quantum mechanical calculations using different approaches. …”
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Experimental Characterization, Computational Investigation, and Structure-propertyeactivity Relationship Studies of Nickel Ferrite Nanostructures by Ali Ben Ahmed

“…Additionally, the theoretical background of nickel ferrite was carved out using Density Functional Theory (DFT) by evaluating the electronic structure through the Frontier Molecular Orbital, Molecular Electrostatic Potential, Milliken charge distribution, Density of state spectrum, and nonlinear optical parameters embedded within the nickel ferrite molecule. …”
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First principle investigation of Cr doping effect on the stability of NiFe2O4 by Tianhao Rui, Yulin Lan, Congyi Li, Haibin Zhang, Xiaojing Liu

“…In this work, density functional theory was utilized to compute the effect of Cr doping on electronic structures of NiFe2O4. …”
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