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   Articles with "tddft" as a keyword



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Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons

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recommendations! Published in 2017 at "Journal of Molecular Modeling"

DOI: 10.1007/s00894-017-3341-9

Abstract: The applicabilities of various CIS- and TDDFT-based procedures to the calculation of the fluorescence spectra of DBMBF2 exciplexes with aromatic hydrocarbons are analyzed. It is shown that a reasonable agreement between the calculated and experimental… read more here.

Keywords: cis; exciplexes aromatic; fluorescence; fluorescence spectra ... See more keywords

Expanding Horizons in Quantum Chemical Studies: The Versatile Power of MRSF-TDDFT

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recommendations! Published in 2025 at "Accounts of Chemical Research"

DOI: 10.1021/acs.accounts.4c00640

Abstract: Conspectus While traditional quantum chemical theories have long been central to research, they encounter limitations when applied to complex situations. Two of the most widely used quantum chemical approaches, Density Functional Theory (DFT) and Time-Dependent… read more here.

Keywords: quantum chemical; functional theory; mrsf tddft; tddft ... See more keywords

Simulation of 24,000 Electron Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG).

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recommendations! Published in 2024 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.4c01241

Abstract: We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external perturbations. Our method offers… read more here.

Keywords: time dependent; tddft; real time; time ... See more keywords

Development of a TDDFT-Based Protocol with Local Hybrid Functionals for the Screening of Potential Singlet Fission Chromophores.

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recommendations! Published in 2017 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.7b00699

Abstract: Chromophores suitable for singlet fission need to meet specific requirements regarding the relative energies of their S0, S1, and T1 (and T2) electronic states. Accurate quantum-chemical computations of the corresponding energy differences are thus highly… read more here.

Keywords: singlet fission; fission; hybrid functionals; tddft ... See more keywords

Identifying Electronic Modes by Fourier Transform from δ-Kick Time-Evolution TDDFT Calculations.

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recommendations! Published in 2018 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.8b00750

Abstract: Time-dependent density-functional theory (TDDFT) is widely used for calculating electron excitations in clusters and large molecules. For optical excitations, TDDFT is customarily applied in two distinct approaches: transition-based linear-response TDDFT (LR-TDDFT) and the real-time formalism… read more here.

Keywords: time evolution; time; tddft calculations; fourier transform ... See more keywords

Real-Time Propagation TDDFT and Density Analysis for Exciton Coupling Calculations in Large Systems

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recommendations! Published in 2019 at "Journal of Chemical Theory and Computation"

DOI: 10.1021/acs.jctc.9b00209

Abstract: Photoactive systems are characterized by their capacity to absorb the energy of light and transform it. Usually, more than one chromophore is involved in the light absorption and excitation transport processes in complex systems. Linear-Response… read more here.

Keywords: real time; time propagation; density; exciton coupling ... See more keywords

Benchmark Study on Phosphorescence Energies of Anthraquinone Compounds: Comparison between TDDFT and UDFT

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recommendations! Published in 2023 at "Molecules"

DOI: 10.3390/molecules28073257

Abstract: Phosphorescent material is widely used in light-emitting devices and in the monitoring of cell phenomena. Anthraquinone compounds (AQs), as important phosphorescent materials, have potential applications as emitters for highly efficient organic light-emitting diodes (OLEDs). Therefore,… read more here.

Keywords: phosphorescence; tddft; phosphorescence energy; anthraquinone compounds ... See more keywords