Dual Role of Fe2+ in the Galena Flotation and Influence on Selective Separation by Bo Yang, Xiao Wang, Xian Xie, Zixuan Yang

“…XPS surface analysis suggested that the surface oxidation of galena was alleviated by the consumption of O2 in the pulp, which reduced the adsorption of the collector KBX on and the oxidation of xanthates to dixanthogens. Density functional theory (DFT) calculations confirmed that the ferrous hydroxyl complex FeOH+ could be adsorbed on the galena surface by interactions between Fe and S atoms.…”
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Optical Absorption and Electron Injection of 4-(Cyanomethyl)benzoic Acid Based Dyes: A DFT Study by Yuehua Zhang, Penghui Ren, Yuanzuo Li, Runzhou Su, Meiyu Zhao

“…Density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations were carried out to study the ground state geometries, electronic structures, and absorption spectra of 4-(cyanomethyl)benzoic acid based dyes (AG1 and AG2) used for dye-sensitized solar cells (DSSCs). …”
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Quinoline-Based Materials: Spectroscopic Investigations as well as DFT and TD-DFT Calculations by Mahmoud A. S. Sakr, Samy A. El-Daly, El-Zeiny M. Ebeid, Sadeq M. Al-Hazmy, Mohammed Hassan

“…The absorption and emission spectra of studied compounds were measured within the laboratory, whereas the quantum calculations were performed utilizing the density functional theory (DFT) calculations. Additionally, the time-dependent density functional theory (TD-DFT) was applied for the comparison of some sensible results with the theoretical ones. …”
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Femtosecond laser induced ultrafast interface dynamics between single layer graphene and quartz substrate: A theoretical study by Runping Zhao, Xia Wang, Lei Wang

“…In recent years, density functional theory (DFT) has been used to investigate the graphene–SiO2 interaction in ground states. …”
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Theoretical Study on the Photoelectric Properties of a Class of Copolymers Based on Benzodithiophene for Solar Cells by Xiao-Hua Xie, Xin-Wei Zhao, Ming Li

“…The structural, electronic, and optical properties of PBDTTBT are comprehensively studied by density functional theory to rationalize the experimentally observed properties. …”
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Cyanidin-Based Novel Organic Sensitizer for Efficient Dye-Sensitized Solar Cells: DFT/TDDFT Study by Kalpana Galappaththi, Andery Lim, Piyasiri Ekanayake, Mohammad Iskandar Petra

“…The molecular geometries, electronic structures, absorption spectra, and electron injections of the newly designed organic sensitizer were investigated in this work through density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations using the Gaussian’09W software package. …”
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A Study of the Electronic Absorption and Emission Spectra of DBDMA Dye: Solvent Effect, Energy Transfer, and Fluorescence Quenching by Sadeq M. Al-Hazmy, Jameelah Al-Harby, Mohammed Hassan, Sabri Messaoudi, Ibrahim A. Alhagri, Ahmed N. Alhakimi

“…Geometries of ground and excited states were optimized using the density functional theory (DFT) and the time-dependent density functional theory (TD-DFT), respectively. …”
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DFT Modelling of Tripeptides (Lysine-Tryptophan-Lysine) Interacting with Single Walled Carbon Nanotubes by Navaratnarajah Kuganathan

“…Model calculations are performed to predict the nature of interaction between SWNT and a tripeptide (Lys-Trp-Lys) and to calculate the binding energies and charge transfer between these two species using density functional theory. DFT calculations indicate that the interaction is of a non covalent nature. …”
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Structure of Hybrid Interpolymeric Complexes of Polyvinyl Alcohol and Halides of Second Group Elements by I. Yu. Prosanov, E. Benassi

“…Density functional theory was used to investigate structure and properties of polyvinyl alcohol complexes with halides of second group elements XHal2 (X = Be, Mg, Ca, Zn, Sr, Cd, Ba, and Hg; Hal = F, Cl, Br, and I). …”
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Artificial intelligence-driven phase stability evaluation and new dopants identification of hafnium oxide-based ferroelectric materials by Shaoan Yan, Pei Xu, Gang Li, Yuchun Li, Yingfang Zhu, Xiaona Zhu, Qiong Yang, Meng Li, Minghua Tang, Hongliang Lu, Sen Liu, Qingjiang Li, David Wei Zhang, Zhigang Chen

“…Abstract In this work, a multi-stage material design framework combining machine learning techniques with density functional theory is established to reveal the mechanism of phase stabilization in HfO2 based ferroelectric materials. …”
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Tautomerism in 11-Hydroxyaklavinone: A DFT Study by Lemi Türker

“…Of these tautomeric forms, presently the one involving the anthraquinone based tautomers of 11-hydroxyaklavinone has been investigated quantum chemically in the framework of the density functional theory at the levels of RB3LYP/6-31G(d) and RB3LYP/6-31G(d,p).…”
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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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Predicting the adsorption of -perfluorohexane (-CF) on BAM-P109 activated carbon using an force field by Fenglei Cao, Zhifeng Jing, Huai Sun

“…The force field parameters were derived from data calculated using quantum mechanics density functional theory with dispersion energy correction, and the total adsorption amount was calculated as the sum of the adsorption amounts of microscopic and mesoscopic pores. …”
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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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