Polypyridyl transition metal complexes with application in water oxidation catalysis and dye-sensitised solar cells [PDF]
, 2012 This thesis contains complementary synthetic and computational studies of transition metal complexes with polypyridyl ligands for use either as water oxidation catalysts or for application in dye-sensitised solar cells (DSSCs).
Rudd, Jennifer A.
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Spectroscopic properties of Vitamin C: A theoretical work
Cumhuriyet Science Journal, 2020 Vitamin C is an important human micronutrient. It has many vital biological functions in human health. In this research paper, the molecule of vitamin C was optimized and energy band gaps were determined using DFT and HF methods. In computational quantum
Lana Ahmed, Rebaz Omer
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Oxovanadium(IV) complexes of the pyridoxal Schiff bases: Synthesis, experimental and theoretical characterizations, QTAIM analysis and antioxidant activity [PDF]
Journal of the Serbian Chemical Society, 2020 Two vanadyl complexes of the pyridoxal Schiff bases have been newly synthesized and characterized by several experimental methods, where the 4,4′-[1,4-butanediylbis-[(E)-nitrilomethylidyne])bis[5-hydroxy-6-methyl- -3-pyridinemethanol] and trans-4,4′-[1,2-
Ghorbani Parisa +3 more
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DFT-SAPT Intermolecular Interaction Energies Employing Exact-Exchange Kohn–Sham Response Methods [PDF]
, 2018 Intermolecular interaction energies have been calculated by symmetry-adapted perturbation theory based on density functional theory monomer properties (DFT-SAPT) employing response functions from time-dependent exact-exchange (TDEXX) kernels.
Andreas Heßelmann (1901773)
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DFT-Assisted Design of D–A Conjugated Polymers for Photocatalytic Reduction of Carbon Dioxide [PDF]
, 2022 Renewable-energy-driven CO2 transformation to chemicals and fuels is promising but still challenging. Herein, with the help of a density functional theory (DFT) analysis of molecular orbital energies, a series of electron donor–acceptor (D–A) conjugated ...
Fengtao Zhang (1537132) +6 more
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Alchemy, 2022 Energi celah pita dan density of state (DOS) dari NaY(1-x)LaxTiO4 (x = 0; 0,25; 0,50 dan 0,75) dapat diprediksi secara teoritis menggunakan pendekatan density functional theory (DFT).
Wisanggeni Bayu Aji, Hari Sutrisno
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Self-Consistent Constricted Variational Theory RSCF-CV(∞)-DFT and Its Restrictions To Obtain a Numerically Stable ΔSCF-DFT-like Method: Theory and Calculations for Triplet States [PDF]
, 2016 In this paper, the relaxed self-consistent field infinite order constricted variational density functional theory (RSCF-CV(∞)-DFT) for triplet calculations is presented. Here, we focus on two main features of our implementation. First, as an extension of
Tom Ziegler (1535809) +3 more
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DFT and DFT-D3 Studies of Glycerol Adsorption on the Cu(111), Cu(100), and Cu(110) Surfaces [PDF]
, 2023 Adsorption of glycerol is the first step in many catalytic reactions to transform glycerol that was formed as biodiesel byproduct into valuable products.
Frannie, Drake +2 more
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Indonesian Journal of Chemistry, 2022 The corrosion inhibition performance of 4-hydrocoumarin derivatives has been studied using weight loss, electrochemical impedance spectroscopy, potentiodynamic polarization, and electrochemical frequency modulation techniques.
Saprizal Hadisaputra +2 more
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