Proton-transfer dynamics in ionized water chains using real-time time-dependent density functional theory [PDF]
Physical Review Research, 2020 In density functional–theoretic studies of photoionized water-based systems, the role of charge localization in proton-transfer dynamics is not well understood.
Vidushi Sharma, Marivi Fernández-Serra
doaj +2 more sources
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
doaj +2 more sources
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
doaj +3 more sources
New Journal of Physics, 2020 Time-dependent density functional theory (TDDFT) simulations of transient core-level spectroscopies require a balanced treatment of both valence- and core-electron excitations.
C D Pemmaraju
doaj +2 more sources
Environment Effects on X-Ray Absorption Spectra With Quantum Embedded Real-Time Time-Dependent Density Functional Theory Approaches [PDF]
Frontiers in Chemistry, 2022 In this work we implement the real-time time-dependent block-orthogonalized Manby-Miller embedding (rt-BOMME) approach alongside our previously developed real-time frozen density embedding time-dependent density functional theory (rt-TDDFT-in-DFT FDE ...
Matteo De Santis +2 more
doaj +2 more sources
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
doaj +2 more sources
Detection of Phenylalanine by Iridium Nanoclusters Using Time-Dependent Density Functional Theory Calculations [PDF]
ACS OmegaNeelam Agrawal +5 more
doaj +2 more sources
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
doaj +2 more sources
Modeling Intermolecular Coulombic Decay with Non-Hermitian Real-Time Time-Dependent Density Functional Theory. [PDF]
J Phys Chem LettWang YS +4 more
europepmc +3 more sources
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
doaj +1 more source