Density-functional theory formulated in terms of functional integrals by Gérald Faussurier

“…In a previous study, the author formulated the density functional theory in terms of functional integrals. …”
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Density Functional Theory Study on Conformers of Benzoylcholine Chloride by Mustafa Karakaya, Fatih Ucun, Ahmet Tokatlı

“…The optimized molecular structures and vibrational frequencies and also gauge including atomic orbital (GIAO) 1H and 13C NMR shift values of benzoylcholine chloride [(2-benzoyloxyethyl) trimethyl ammonium chloride] have been calculated using density functional theory (B3LYP) method with 6-31++G(d) basis set. …”
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Neural Density Functional Theory of Liquid-Gas Phase Coexistence by Florian Sammüller, Matthias Schmidt, Robert Evans

“…We use supervised machine learning together with the concepts of classical density functional theory to investigate the effects of interparticle attraction on the pair structure, thermodynamics, bulk liquid-gas coexistence, and associated interfacial phenomena in many-body systems. …”
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Electronic and Optical Properties of Sodium Niobate: A Density Functional Theory Study by Daniel Fritsch

“…Here, we perform density functional theory calculations for the possible phases at room temperature and below and report on the structural, electronic, and optical properties of the different phases in comparison to experimental findings.…”
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Interaction Study of Oxygen and Iron-Sulfur Clusters Based on the Density Functional Theory by Jiancun Gao, Hongbin Sui, Siyuan Wu, Renyou Zhang, Mengxin Zhang, Bolun Cui, Huilin Chu

“…A molecular simulation was used to build an amorphous FeS cluster model, and the density functional theory was used to examine the adsorption and reactivity characteristics of Fe4S4 clusters with O2. …”
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Near Surface Stoichiometry in UO2: A Density Functional Theory Study by Jianguo Yu, Billy Valderrama, Hunter B. Henderson, Michele V. Manuel, Todd Allen

“…In this study, the near (110) surface relaxation and stoichiometry in UO2 have been studied with density functional theory (DFT) calculations. On the basis of the point-defect model (PDM), a general expression for the near surface stoichiometric variation is derived by using DFT total-energy calculations and atomistic thermodynamics, in an attempt to pin down the mechanisms of oxygen exchange between the gas environment and defected UO2. …”
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Generalised stacking fault energies of copper alloys - density functional theory calculations by Muzyk M., Kurzydłowski K.J.

“…Generalised stacking fault energies of copper alloys have been calculated using density functional theory. Stacking fault energy of copper alloys is correlated with the d–electrons number of transition metal alloying element. …”
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Electronic Properties of Antiperovskite Materials from State-of-the-Art Density Functional Theory by M. Bilal, S. Jalali-Asadabadi, Rashid Ahmad, Iftikhar Ahmad

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Experimental and Density Functional Theory Characteristics of Ibrutinib, a Bruton’s Kinase Inhibitor Approved for Leukemia Treatment by Ali I. Ismail

“…These experimental properties were compared with the corresponding theoretical calculations in which density functional theory was applied. The optimized structure was obtained with the calculations using a hybrid function (B3LYP) and high-level basis sets [6-311G++(d,p)]. …”
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Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory by Falko Schmidt, Marc Landmann, Eva Rauls, Nicola Argiolas, Simone Sanna, W. G. Schmidt, Arno Schindlmayr

“…We perform a comprehensive theoretical study of the structural and electronic properties of potassium niobate (KNbO3) in the cubic, tetragonal, orthorhombic, monoclinic, and rhombohedral phase, based on density-functional theory. The influence of different parametrizations of the exchange-correlation functional on the investigated properties is analyzed in detail, and the results are compared to available experimental data. …”
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Microscopic Properties of Capacitor Insulating Oil under External Electric Field Based on Density Functional Theory by Meijuan Shi, Zhiyi Pang, Yi Li, Rui Qin

“…In this study, density functional theory is employed to apply an electric field within the molecule for calculating the molecular structure and spatial charge characteristics of PXE under external electric fields. …”
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A density functional theory investigation of the substituent effect on acyclovir and guanine derivatives for applications on energetic materials by Luciana Amorim da Silva, Gabriel Monteiro-de-Castro, Erick Braga Ferrão Galante, Itamar Borges Jr, Aline Cardoso Anastácio

“…In this work, to evaluate the potential of acyclovir and guanine derivatives as energetic materials, density functional theory (DFT) calculations were carried out to investigate the influence of the type and position of the explosophore substituent groups –NO2, –NHNO2, –N3, –ONO2, –CN, −N=N−, and −N=N(O)− on the energetic properties and chemical reactivity of 91 acyclovir- and guanine-based molecules, including thirty one nitramines, three nitroheterocycles, seventeen azides, seventeen nitrate esters, seventeen nitriles, three azo and three azoxy compounds. …”
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Electronic, Structural and Vibrational Properties of GaP Diamondoids and Nanocrystals: A Density Functional Theory Study by Mudar Ahmed Abdulsattar, Bahjat B. Kadhim, Huda M. Jawad

“…The electronic, structural and vibrational properties of gallium phosphide diamondoids and nanocrystals were investigated using density functional theory at PBE/6-31(d) level, which included polarization functions. …”
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Density Functional Theory Investigation into the B and Ga Doped Clean and Water Covered γ-Alumina Surfaces by Lihong Cheng, Tianliang Xu, Wenkui Li, Zhiqin Chen, Jianping Ai, Zehua Zhou, Jianwen Liu

“…The structures and energies of the B and Ga incorporated γ-alumina surface as well as the adsorption of water are investigated using dispersion corrected density functional theory. The results show that the substitution of surface Al atom by B atom is not so favored as Ga atom. …”
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Density Functional Theory Study on the Electronic Structures of Oxadiazole Based Dyes as Photosensitizer for Dye Sensitized Solar Cells by Umer Mehmood, Ibnelwaleed A. Hussein, Khalil Harrabi, Shakeel Ahmed

“…The molecular structures and UV-visible absorption spectra of complex photosensitizers comprising oxadiazole isomers as the π-bridges were analyzed by density functional theory (DFT) and time-dependent DFT. The ground state and excited state oxidation potentials, HOMOs and LUMOs energy levels, and electron injection from the dyes to semiconductor TiO2 have been computed in vacuum here. …”
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Shape and Size Dependence of Electronic Properties of InSb Diamondoids and Nanocrystals: A Density Functional Theory Study by Mudar Ahmed Abdulsattar, Thamer R. Sultan, Ahmed M. Saeed

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Density Functional Theory plus U Study of Methanol Adsorption and Decomposition on CuO Surfaces with Oxygen Vacancy by Lu Liu, Peng Gong, Guangcai Shao, Pengfei Liu, Junfeng Wang

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Electronic, Structural, and Optical Properties of Zinc Blende and Wurtzite Cadmium Sulfide (CdS) Using Density Functional Theory by Teshome Gerbaba Edossa, Menberu Mengasha Woldemariam

“…Zinc blende (zb) and wurtzite (wz) structure of cadmium sulfide (CdS) are analyzed using density functional theory within local density approximation (LDA), generalized gradient approximation (GGA), Hubbard correction (GGA + U), and hybrid functional approximation (PBE0 or HSE06). …”
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Molecular structures and adsorption of dyes on bismuth oxychloride surfaces using density functional theory and Monte Carlo dynamic simulation by Tadesse Lemma Wakjira, Abebe Belay Gemta, Kumneger Tadele, Gashaw Beyene Kassahun, Umer sherefedin, T. Gurumurthi, Tesfaye Feyisa

“…The adsorption behavior of different dyes (methylene blue (MB), methyl orange (MO) and methyl red (MR)) on the BiOCl surface was investigated through density functional theory calculations and Monte Carlo dynamic simulations. …”
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Effect of substitution position of aryl groups on the thermal back reactivity of aza-diarylethene photoswitches and prediction by density functional theory by Misato Suganuma, Daichi Kitagawa, Shota Hamatani, Seiya Kobatake

“…Additionally, density functional theory calculations identified M06 and MPW1PW91 as the most accurate functionals for predicting the thermal back reactivity, closely matching the experimental data. …”
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