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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Carboxymethyl hemicellulose hydrogel as a fluorescent biosensor for bacterial and fungal detection with DFT and molecular docking studies by Hebat-Allah S. Tohamy

“…The fluorescence microscope revealed differences in the emitted light color when the hydrogel interacted with different types of microorganisms, likely due to variations in their cell walls. Density functional theory (DFT) calculations indicate that the incorporation of N–CDs into the CM-Hemi@Ca hydrogel enhances its stability and rigidity. …”
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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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Theoretical Study of Copper Complexes: Molecular Structure, Properties, and Its Application to Solar Cells by Jesus Baldenebro-Lopez, Norma Flores-Holguin, Jose Castorena-Gonzalez, Jorge Almaral-Sanchez, Daniel Glossman-Mitnik

“…We present a theoretical investigation of copper complexes with potential applications as sensitizers for solar cells. The density functional theory (DFT) and time-dependent DFT were utilized, using the M06 hybrid meta-GGA functional with the LANL2DZ (D95V on first row) and DZVP basis sets. …”
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Photocatalytical Properties and Theoretical Analysis of N, Cd-Codoped TiO2 Synthesized by Thermal Decomposition Method by Hongtao Gao, Bing Lu, Fangfang Liu, Yuanyuan Liu, Xian Zhao

“…The effect of the incorporation of N and Cd on electronic structure and optical properties of TiO2 was studied by first-principle calculations on the basis of density functional theory (DFT). The impurity states, introduced by N 2p or Cd 5d, lied between the valence band and the conduction band. …”
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Unconventional nonlinear Hall effects in twisted multilayer 2D materials by Mahmut Sait Okyay, Min Choi, Qiang Xu, Adrián Perez Diéguez, Mauro Del Ben, Khaled Z. Ibrahim, Bryan M. Wong

“…By combining large-scale Real-Time Time-Dependent Density Functional Theory (RT-TDDFT) simulations with model Hamiltonian analyses, we demonstrate a remarkable second-harmonic transverse response in hexagonal boron nitride four-layers, even in cases where the total Berry curvature cancels out. …”
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Probing and manipulating the Mexican hat-shaped valence band of In2Se3 by James Felton, Jordan Harknett, Joe Page, Zhuo Yang, Nada Alghofaili, James N. O’Shea, Laurence Eaves, Yoshimitsu Kohama, Mark T. Greenaway, Amalia Patanè

“…Its form changes following an irreversible structural phase transition of α-In2Se3 into β-In2Se3 via a thermal annealing in ultra-high vacuum. Density functional theory supports the experiments and reveals the critical contribution of spin orbit coupling to the form of the valence band. …”
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Real-Time and In Situ Evaluation of Phycocyanin Concentration in Spirulina platensis Cultivation System by Using Portable Raman Spectroscopy by Yong He, Xiaoxi Liu, Hui Fang, Jinnuo Zhang, Xuping Feng

“…We obtained three Raman characteristic peaks of phycocyanin through density functional theory combined with home-built Raman spectrometer, which were 1272, 1337, and 1432cm−1. …”
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Potential Functions and Thermodynamic Properties of UC, UN, and UH by Shuang-Ling Tang, Yu Wang, Qi-Ying Xia, Xue-Hai Ju

“…Potential energy surface scanning for UC, UN, and UH was performed by configuration interaction (CI), coupled cluster singles and doubles (CCSD) excitation, quadratic configuration interaction (QCISD (T)), and density functional theory PBE1 (DFT-PBE1) methods in coupling with the ECP80MWB_AVQZ + 2f basis set for uranium and 6 − 311 + G∗ for carbon, hydrogen, and nitrogen. …”
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Molecular study and analysis of organic compounds for high-performance solar cell applications by El Mhamedi Imane, El Malki Zakaria

“…In this study, we used time-dependent density functional theory DFT/TD-DFT methods in its B3LYP/6-311G(d,p) formalism to model and analyze various properties of conjugated organic compounds. …”
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Bioactive sorbicillinoid derivatives from an endophytic fungus Trichoderma citrinoviride by Yan-Ping Xia, Yan Xie, Li Rao, Guo-Ping Yin

“…Their structures were elucidated through extensive analyses of spectroscopic data, computer-assisted structure elucidation (ACD/Structure Elucidator), density functional theory (DFT) calculations of the nuclear magnetic resonance (NMR) spectra, and electronic circular dichroism (ECD). …”
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Spectroscopic Investigations and DFT Calculations on 3-(Diacetylamino)-2-ethyl-3H-quinazolin-4-one by Yusuf Sert, Fatih Ucun, Gamal A. El-Hiti, Keith Smith, Amany S. Hegazy

“…Both the theoretical vibrational frequencies and the optimized geometric parameters such as bond lengths and bond angles have for the first time been calculated using density functional theory (DFT/B3LYP and DFT/M06-2X) quantum chemical methods with the 6-311++G(d,p) basis set using Gaussian 03 software. …”
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Spectroscopic, DFT, anti-bacterial, and in-silico investigations of novel semicarbazone and thiosemicarbazone synthesised from asymmetrical chalcones by Nikita Sharma, Har Lal Singh

“…Later, computational tools were utilised for evaluating pharmacological attributes such as bioavailability score, Lipinski rule, absorption, distribution, metabolism, excretion and toxicity. Also, density functional theory (DFT) was used to compute quantum computations such as HOMO, LUMO, and chemical descriptors. …”
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Improving photovoltaic performance through doped graphene heterostructure modules by Mansi Rana, Preetika Sharma

“…This structure is then studied for its electronic properties such as band structure (BS), density of states (DOS), projected density of states (PDOS) and geometrical stability using density functional theory (DFT) implemented in Quantum ATK (Synopsis) (P-2019.03-SP). …”
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