Substituent Effects on the Solubility and Electronic Properties of the Cyanine Dye Cy5: Density Functional and Time-Dependent Density Functional Theory Calculations [PDF]
Molecules, 2021 The aggregation ability and exciton dynamics of dyes are largely affected by properties of the dye monomers. To facilitate aggregation and improve excitonic function, dyes can be engineered with substituents to exhibit optimal key properties, such as ...
Austin Biaggne +4 more
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Solitons in Nuclear Time-Dependent Density Functional Theory [PDF]
Frontiers in Physics, 2020 The soliton existence in sub-atomic many-nucleon systems will be discussed. In many nucleon dynamics represented by the nuclear time-dependent density functional formalism, much attention is paid to energy and mass dependence of the soliton existence. In
Yoritaka Iwata
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Enhancing the efficiency of time-dependent density functional theory calculations of dynamic response properties [PDF]
npj Computational MaterialsX-ray Thomson scattering (XRTS) constitutes an essential technique for diagnosing material properties under extreme conditions, such as high pressures and intense laser heating. Time-dependent density functional theory (TDDFT) is one of the most accurate
Zhandos A. Moldabekov +6 more
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High-harmonic spectroscopy of transient two-center interference calculated with time-dependent density-functional theory [PDF]
Structural Dynamics, 2019 We demonstrate high-harmonic spectroscopy in many-electron molecules using time-dependent density-functional theory. We show that a weak attosecond-pulse-train ionization seed that is properly synchronized with the strong driving mid-infrared laser field
François Mauger +8 more
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Detection of Phenylalanine by Iridium Nanoclusters Using Time-Dependent Density Functional Theory Calculations [PDF]
ACS OmegaNeelam Agrawal +5 more
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Structures, Energetics, and Spectra of (NH) and (OH) Tautomers of 2‑(2-Hydroxyphenyl)-1-azaazulene: A Density Functional Theory/Time-Dependent Density Functional Theory Study [PDF]
ACS Omega, 2022 Asmaa B. El-Meligy +5 more
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Molecules, 2023 Citalopram (CIT) is a commonly prescribed medication for depression. However, the photodegradation mechanism of CIT has not yet been fully analyzed. Therefore, the photodegradation process of CIT in water is studied by density functional theory and time ...
Yifan Shen +5 more
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New developments in fission studies within the time-dependent density functional theory framework [PDF]
EPJ Web of Conferences, 2023 We have extended significantly the microscopic description of the fission process by examining a larger set of observables. We extract neutron and proton numbers of fission fragments, their spins and fission fragment relative orbital angular momentum and
Bulgac Aurel
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Time Evolution of Plasmonic Features in Pentagonal Ag Clusters
Molecules, 2023 In the present work, we apply recently developed real-time descriptors to study the time evolution of plasmonic features of pentagonal Ag clusters. The method is based on the propagation of the time-dependent Schrödinger equation within a singly excited ...
Nicola Domenis +5 more
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Fountain Journal of Natural and Applied Sciences (FUJNAS), 2017 Time Dependent Density Functional Theory (TD-DFT/B3LYP/6-31G*) calculations have been performed on the optimized structure of 2, 3-diphenylcyclopropenone (DPCP) in the UV region of the spectra; giving energies, oscillator strength, dipole moment, µ and ...
N. O. Obi-Egbedi, M. D. Adeoye
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