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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Local Molecular Reactivity of the Colored Dansylglycine in Water and Dioxane Studied through Conceptual DFT by Juan Frau, Daniel Glossman-Mitnik

“…The preference of the active sites pertinent to radical, nucleophilic, and electrophilic attacks is made through linking them with the electrophilic and nucleophilic Parr functions, Fukui function indices, and condensed dual descriptor which are chemical reactivity descriptors that arise from conceptual density functional theory. The study confirmed the results from previous works showing that the MN12SX density functional is the most appropriate in predicting the chemical reactivity of this molecule in both solvents.…”
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On the Adsorption of Chiral Propylene Oxide onto Pd(111): A DFT Study by A. Gil-Rebaza, D. Linares, G. Zgrablich

“…The adsorption of chiral propylene oxide onto a Pd(111) single crystal was studied via ab initio calculations based on plane-wave Density Functional Theory. Different adsorption sites and different molecular configurations, both tilted and flat, have been analyzed. …”
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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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Influence of pyridinic nitrogen on tautomeric shifts and charge transport in single molecule keto enol equilibria by G. R. Berdiyorov

“…The reduction of the isomerization barrier and favoring the highly conductive enol form are the main challenges towards practical implementation of this phenomenon. Using density functional theory calculations, we have demonstrated that pyridinic nitrogen in biphenyl molecules with keto-enol tautomerism can successfully make the conductive enol form energetically more favorable. …”
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First Principle Study of the Mechanical Properties and Phonon Dispersion of the Iron Pnictide Compound EuFe2As2 by N. K. Omboga, C. O. Otieno, P. W. O. Nyawere

“…The ground-state energy calculations were performed within Density Functional Theory (DFT) and the generalized gradient approximation using the pseudopotential method with plane-wave basis sets. …”
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Calculated characterisation of a sensitive gas sensor based on PEDOT:PSS by Mokhtar Aarabi, Alireza Salehi, Alireza Kashaninia

“…Abstract The interactions between poly (3,4‐ethylene dioxythiophene) poly (styrenesulfonate) (PEDOT:PSS) and small gas molecules are studied using non‐equilibrium Green's function formalism based on the density functional theory. The proposed method is implemented in the Tran SIESTA code to benefit from the potential application of PEDOT:PSS as a gas sensor. …”
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Exploring the electronic and magnetic properties of half-heusler alloy CoMnSb: implications for spintronics by Binay Limbu, Prem Sagar Dahal

“…In this study, we investigated the electronic and magnetic properties of CoMnSb by employing advanced computational methods rooted in Density functional theory and plane-wave pseudo potential approach. …”
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Refining potential energy surface through dynamical properties via differentiable molecular simulation by Bin Han, Kuang Yu

“…Consequently, both transport coefficients and spectroscopic data can be used to improve the density functional theory based MLP towards higher accuracy. …”
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Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes by Charles See Yeung, Ya Kun Chen, Yan Alexander Wang

“…Herein, we present theoretical studies of both main group element and transition metal-doped HSWCNTs. Within density functional theory (DFT), we discuss mechanistic details of their proposed synthesis from vacancy-defected SWCNTs and describe their geometric and electronic properties. …”
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