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Calibrating TDDFT Calculations of the X‑ray Emission Spectrum of Liquid Water: The Effects of Hartree–Fock Exchange
Calibrating TDDFT Calculations of the X‑ray Emission Spectrum of Liquid Water: The Effects of Hartree–Fock Exchange
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Calibrating TDDFT Calculations of the X‑ray Emission Spectrum of Liquid Water: The Effects of Hartree–Fock Exchange

Fransson, Thomas ; Pettersson, Lars G. M.

Journal of chemical theory and computation, 2023-10, Vol.19 (20), p.7333-7342 [Periódico revisado por pares]

Washington: American Chemical Society

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2
Performance of TDDFT with and without spin-flip in trajectory surface hopping dynamics: cis-trans azobenzene photoisomerization
Performance of TDDFT with and without spin-flip in trajectory surface hopping dynamics: cis-trans azobenzene photoisomerization
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Performance of TDDFT with and without spin-flip in trajectory surface hopping dynamics: cis-trans azobenzene photoisomerization

Yue, Ling ; Liu, Yajun ; Zhu, Chaoyuan

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (37), p.24123-24139 [Periódico revisado por pares]

England: Royal Society of Chemistry

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3
Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT
Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT
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Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT

Fuks, Johanna I ; Lacombe, Lionel ; Nielsen, Søren E B ; Maitra, Neepa T

Physical chemistry chemical physics : PCCP, 2018-11, Vol.20 (41), p.26145-26160 [Periódico revisado por pares]

England: Royal Society of Chemistry

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4
Beyond the Coulson-Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations
Beyond the Coulson-Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations
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Beyond the Coulson-Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations

Hait, Diptarka ; Rettig, Adam ; Head-Gordon, Martin

Physical chemistry chemical physics : PCCP, 2019-10, Vol.21 (39), p.21761-21775 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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5
Laser-Induced Demagnetization at Ultrashort Time Scales: Predictions of TDDFT
Laser-Induced Demagnetization at Ultrashort Time Scales: Predictions of TDDFT
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Laser-Induced Demagnetization at Ultrashort Time Scales: Predictions of TDDFT

Krieger, K ; Dewhurst, J. K ; Elliott, P ; Sharma, S ; Gross, E. K. U

Journal of chemical theory and computation, 2015-10, Vol.11 (10), p.4870-4874 [Periódico revisado por pares]

United States: American Chemical Society

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6
The role of π-linkers in tuning the optoelectronic properties of triphenylamine derivatives for solar cell applications - A DFT/TDDFT study
The role of π-linkers in tuning the optoelectronic properties of triphenylamine derivatives for solar cell applications - A DFT/TDDFT study
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The role of π-linkers in tuning the optoelectronic properties of triphenylamine derivatives for solar cell applications - A DFT/TDDFT study

Panneerselvam, Murugesan ; Kathiravan, Arunkumar ; Solomon, Rajadurai Vijay ; Jaccob, Madhavan

Physical chemistry chemical physics : PCCP, 2017-02, Vol.19 (8), p.6153-6163 [Periódico revisado por pares]

England

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7
Fast Overlap Evaluations for Nonadiabatic Molecular Dynamics Simulations: Applications to SF-TDDFT and TDDFT
Fast Overlap Evaluations for Nonadiabatic Molecular Dynamics Simulations: Applications to SF-TDDFT and TDDFT
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Fast Overlap Evaluations for Nonadiabatic Molecular Dynamics Simulations: Applications to SF-TDDFT and TDDFT

Lee, Seunghoon ; Kim, Eunji ; Lee, Sangyoub ; Choi, Cheol Ho

Journal of chemical theory and computation, 2019-02, Vol.15 (2), p.882-891 [Periódico revisado por pares]

United States: American Chemical Society

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8
Identifying Electronic Modes by Fourier Transform from δ‑Kick Time-Evolution TDDFT Calculations
Identifying Electronic Modes by Fourier Transform from δ‑Kick Time-Evolution TDDFT Calculations
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Identifying Electronic Modes by Fourier Transform from δ‑Kick Time-Evolution TDDFT Calculations

Sinha-Roy, Rajarshi ; García-González, Pablo ; López Lozano, Xóchitl ; Whetten, Robert L ; Weissker, Hans-Christian

Journal of chemical theory and computation, 2018-12, Vol.14 (12), p.6417-6426 [Periódico revisado por pares]

United States: American Chemical Society

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9
Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT
Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT
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Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT

Peach, Michael J. G ; Tozer, David J

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-10, Vol.116 (39), p.9783-9789 [Periódico revisado por pares]

United States: American Chemical Society

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10
Quadratic Response Properties from TDDFT: Trials and Tribulations
Quadratic Response Properties from TDDFT: Trials and Tribulations
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Quadratic Response Properties from TDDFT: Trials and Tribulations

Parker, Shane M ; Rappoport, Dmitrij ; Furche, Filipp

Journal of chemical theory and computation, 2018-02, Vol.14 (2), p.807-819 [Periódico revisado por pares]

United States: American Chemical Society

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