Electronic and Lattice Dynamical Properties of the Iron-Based Superconductors LiFeAs and NaFeAs by R. A. Jishi, H. M. Alyahyaei

“…The electronic structure and lattice vibrational frequencies of the newly discovered superconductors, LiFeAs and NaFeAs, are calculated within density functional theory. We show that, in the vicinity of the Fermi energy, the density of states is dominated by contributions from Fe 3d states. …”
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DFT Study on Adiabatic and Vertical Ionization Potentials of Graphene Sheets by Igor K. Petrushenko

“…Adiabatic and vertical ionization potentials (IPs) of finite-size graphene sheets as a function of size were determined by using density functional theory. In the case of graphene a very moderate gap between vertical and adiabatic IPs was observed, whereas for coronene molecule as a model compound these values differ considerably. …”
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The Indigo Molecule Revisited Again: Assessment of the Minnesota Family of Density Functionals for the Prediction of Its Maximum Absorption Wavelengths in Various Solvents by Francisco Cervantes-Navarro, Daniel Glossman-Mitnik

“…The Minnesota family of density functionals (M05, M05-2X, M06, M06L, M06-2X, and M06-HF) were evaluated for the calculation of the UV-Vis spectra of the indigo molecule in solvents of different polarities using time-dependent density functional theory (TD-DFT) and the polarized continuum model (PCM). …”
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Fourier Transform Infrared Spectroscopy of “Bisphenol A” by Ramzan Ullah, Ishaq Ahmad, Yuxiang Zheng

“…Absorption peaks (400–4000 cm−1) are assigned on the basis of Density Functional Theory (DFT) with configuration as B3LYP 6-311G++ (3df 3pd). …”
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Theoretical Study of CO Adsorption on Perfect and Defective Gold Surfaces by Yingying Wang, Bing Xu, Wanyi Shen

“…The activities of Au(111), Au(100) and Au(110) surfaces, as well as the activity of an Au adatom on Au(111), Au(100) and Au(110) surfaces have been characterized by density functional theory using CO as a probe. The results clearly show that the activity of Au surfaces towards CO adsorption is attributable to the presence of low-coordinated gold atoms to which the molecule binds. …”
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Electronic Structure and Optical Properties of GaAs1-xBix Alloy by Xindong You, Renjie Zhou

“…The simulations are based upon the generalized gradient approximation (GGA) within the framework of density functional theory (DFT). Calculations are performed to different Bi concentrations. …”
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Structural, Electronic, Mechanical and Optical Properties of RhZrZ (Z = As, Sb) Half-Heusler Compounds: First-Principles Calculations by Adem Beriso Bejo, Megersa Wodajo Shura, Mesfin Asfaw Afrassa, Kumneger Tadele, Fekadu Tolessa Marem, Kunsa Haho Habura

“…In this study, density functional theory (DFT) as it is implemented in the Quantum Espresso simulation package was employed to investigate the structural, electronic, mechanical and optical properties of RhZrZ (Z = As, Sb) half-Heusler compounds. …”
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Correlation between Quantumchemically Calculated LUMO Energies and the Electrochemical Window of Ionic Liquids with Reduction-Resistant Anions by Wim Buijs, Geert-Jan Witkamp, Maaike C. Kroon

“…Surprisingly simple but very fast semiempirical calculations are in full record with density functional theory calculations and are a very attractive tool in the design and optimization of ionic liquids for specific purposes.…”
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FT-IR, Laser-Raman, UV-Vis, and NMR Spectroscopic Studies of Antidiabetic Molecule Nateglinide by Tuba Özdemir Öge

“…The other parameters including geometric structures, optimized geometry, vibrational frequencies, dipole moments, infrared and Raman intensities, and HOMO and LUMO energies of nateglinide molecules were studied using the density functional theory. In addition, the 13C and 1H NMRs were calculated using Gaussian 09 program with the DFT/B3LYP method at the 6-31G + (d, p) basis set. …”
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First-principles and machine-learning approaches for interpreting and predicting the properties of MXenes by José D. Gouveia, Tiago L. P. Galvão, Kais Iben Nassar, José R. B. Gomes

“…This review highlights computational studies using density functional theory and machine-learning approaches to explore their structure (stacking, functionalization, doping), properties (electronic, mechanical, magnetic), and application potential. …”
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Generalized approach for rapid entropy calculation of liquids and solids by Qi-Jun Hong, Zi-Kui Liu

“…The electronic entropy is determined through the temporal average acquired from density functional theory MD simulations. The vibrational entropy, typically the predominant contributor to the total entropy, even within the liquid state, is evaluated by computing the phonon density of states via the velocity autocorrelation function. …”
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QUANTITATIVE STRUCTURE–ACTIVITY RELATIONSHIPS (QSAR) STUDY ON NOVEL 4-AMIDINOQUINOLINE AND 10-AMIDINOBENZONAPHTHYRIDINE DERIVATIVES AS POTENT ANTIMALARIA AGENT by Aliyu Wappah Mahmud, Gideon Adamu Shallangwa, Adamu Uzairu

“…This  study was carried out on 44 compounds of 4-amidinoquinoline and 10-amidinobenzonaphthyridine derivatives to develop a model that relates their structures to their activities against Plasmodium falciparum. Density Functional Theory (DFT) with basis set B3LYP/6-31G? …”
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On the Investigation of Effective Factors on Electronic Structure Properties of Transition Metal Complexes: Robust Modeling Using GPR Approach by Jianjun Wang, Mohammad Mahdi Molla Jafari

“…The use of costly and complex direct density functional theory (DFT) simulation methods has been commonly used to determine subtle trends in spin-state ordering and inorganic bonding of inorganic materials and, in general, to predict the electronic structure properties of transition metal complexes. …”
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Molecular Modeling Studies of Some Uracil and New Deoxyuridine Derivatives by Yousra Abdel-Mottaleb, M. S. A. Abdel-Mottaleb

“…Modeling is performed in the ground and the first singlet excited states using density functional theory (DFT) and its time-dependent extension (TD-DFT), respectively.…”
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Structural and Electronic Properties of GaN (0001)/α-Al2O3 (0001) Interface by M. B. Pereira, E. M. Diniz, S. Guerini

“…Structural and electronic properties of the interface between α-Al2O3 (0001) and GaN (0001) surfaces are investigated through ab initio calculations within the density functional theory. Two different structural models have been investigated interface N(Ga)-terminated. …”
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Formation, Energetics, and Electronic Properties of Graphene Monolayer and Bilayer Doped with Heteroatoms by Yoshitaka Fujimoto

“…We here review the recent work of boron and nitrogen doping effects into graphene monolayer as well as bilayer on the basis of the first-principles electronic structure calculations in the framework of the density-functional theory. We show the energetics and the electronic properties of boron and nitrogen defects in graphene monolayer and bilayer. …”
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Experimental and Theoretical Investigations of Terahertz Spectra of the Structural Isomers: Mannose and Galactose by Tongjun Zhang, Shasha Yan, Jianjun Hao, Dehua Li

“…Structural analyses and normal mode calculations of the two systems were performed using solid-state density functional theory (DFT) with the PBE and PW91 density functionals as well as using gas-state DFT with B3LYP hybrid functional. …”
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Predicting electrocatalytic urea synthesis using a two-dimensional descriptor by Amy Wuttke, Alexander Bagger

“…Furthermore, we identified the most suitable two-dimensional descriptors for selectivity prediction out of various adsorption energies calculated using density functional theory (DFT). We suggest that the adsorption energies of *H and *O on transition metal slabs predict the selectivity towards urea in the co-reduction of CO2 and nitrite ( $${{\rm{NO}}}_{2}^{-}$$ NO 2 − ).…”
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Adsorption Properties of O2 onCr5 Nanostructures: A DFT Study by Mohammad T. Baei, Ali Kazemi Babaheydari, Parviz Torabi

“…Based on the density functional theory (DFT) adsorption properties of oxygen molecule on Cr5 nanostructures at various positions (top, bridge and central sites) were investigated. …”
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Prediction of a New Phase of CuxS near Stoichiometric Composition by Prashant Khatri, Muhammad N. Huda

“…In this paper, we have predicted a new crystal phase of copper sulfide (CuxS) around chemical composition of x=1.98 by utilizing crystal database search and density functional theory. We have shown that this new crystal phase of CuxS is more favorable than low chalcocite structure even at stoichiometric composition of x=2. …”
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