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Journal Articles

Oscillator strengths and excited-state couplings for double excitations in time-dependent density functional theory

Davood B. Dar, Neepa T. Maitra

J. Chem. Phys. 159, 211104 (2023)

https://doi.org/10.1063/5.0176705

Published: December 2023

View article titled, Oscillator strengths and excited-state couplings for double excitations in time-dependent density functional theory

Includes: Supplementary data

Journal Articles

Magnetic optical rotation from real-time simulations in finite magnetic fields

Benedicte Sverdrup Ofstad, Meilani Wibowo-Teale, Håkon Emil Kristiansen, Einar Aurbakken, Marios Petros Kitsaras, Øyvind Sigmundson Schøyen, Eirill Hauge, Tom J. P. Irons, Simen Kvaal, Stella Stopkowicz, Andrew M. Wibowo-Teale, Thomas Bondo Pedersen

J. Chem. Phys. 159, 204109 (2023)

https://doi.org/10.1063/5.0171927

Published: November 2023

View article titled, Magnetic optical rotation from real-time simulations in finite magnetic fields

Includes: Supplementary data

Journal Articles

Spectroscopy of C₆₀⁺ and C₁₂₀⁺ in the mid-infrared

Miriam Kappe, Arne Schiller, Elisabeth Gruber, Dominik Jank, Michael Gatt, Gabriel Schöpfer, Milan Ončák, Andrew M. Ellis, Paul Scheier

J. Chem. Phys. 159, 204302 (2023)

https://doi.org/10.1063/5.0176407

Published: November 2023

View article titled, Spectroscopy of C60+ and C120+ in the mid-infrared

Includes: Supplementary data

Journal Articles

Learning from the 4-(dimethylamino)benzonitrile twist: Two-parameter range-separated local hybrid functional with high accuracy for triplet and charge-transfer excitations

Robin Grotjahn

J. Chem. Phys. 159, 174102 (2023)

https://doi.org/10.1063/5.0173701

Published: November 2023

View article titled, Learning from the 4-(dimethylamino)benzonitrile twist: Two-parameter range-separated local hybrid functional with high accuracy for triplet and charge-transfer excitations

Includes: Supplementary data

Journal Articles

Circularly polarized attosecond light generation from OCS molecules irradiated by the combination of linear polarized infrared and orthogonal terahertz fields

Ting-Ting Fu, Fu-Ming Guo, Shu-Shan Zhou, Yue Qiao, Xin-Yu Wang, Ji-Gen Chen, Jun Wang, Yu-Jun Yang

J. Chem. Phys. 159, 164312 (2023)

https://doi.org/10.1063/5.0167522

Published: October 2023

View article titled, Circularly polarized attosecond light generation from OCS molecules irradiated by the combination of linear polarized infrared and orthogonal terahertz fields

Journal Articles

The low-lying electronic states and ultrafast relaxation dynamics of the monomers and J-aggregates of meso-tetrakis (4-sulfonatophenyl)-porphyrins

Hui Fang, Michael J. Wilhelm, Danielle L. Kuhn, Zachary Zander, Hai-Lung Dai, George A. Petersson

J. Chem. Phys. 159, 154302 (2023)

https://doi.org/10.1063/5.0174368

Published: October 2023

View article titled, The low-lying electronic states and ultrafast relaxation dynamics of the monomers and J-aggregates of meso-tetrakis (4-sulfonatophenyl)-porphyrins

Journal Articles

Uncovering the substituted-position effect on excited-state evolution of benzophenone-phenothiazine dyads

Jiayu Li, Sirui Yang, Ziqi Deng, Amjad Islam, Shiqi Wu, Jiaxing He, Shaofei Ni, Li Dang, Ming-De Li

J. Chem. Phys. 159, 144502 (2023)

https://doi.org/10.1063/5.0166630

Published: October 2023

View article titled, Uncovering the substituted-position effect on excited-state evolution of benzophenone-phenothiazine dyads

Includes: Supplementary data

Journal Articles

Meta-generalized gradient approximations in time dependent generalized Kohn–Sham theory: Importance of the current density correction

Rian Richter, Thilo Aschebrock, Ingo Schelter, Stephan Kümmel

J. Chem. Phys. 159, 124117 (2023)

https://doi.org/10.1063/5.0167972

Published: September 2023

View article titled, Meta-generalized gradient approximations in time dependent generalized Kohn–Sham theory: Importance of the current density correction

Includes: Supplementary data

Journal Articles

To guess or not to guess excited state amplitudes during optimization and dynamics

D. Vale Cofer-Shabica, Vishikh Athavale, Joseph E. Subotnik

J. Chem. Phys. 159, 121101 (2023)

https://doi.org/10.1063/5.0163571

Published: September 2023

View article titled, To guess or not to guess excited state amplitudes during optimization and dynamics

Journal Articles

Computing photoionization spectra in Gaussian basis sets

Ivan Duchemin, Antoine Levitt

J. Chem. Phys. 159, 084109 (2023)

https://doi.org/10.1063/5.0160074

Published: August 2023

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Topics

Oscillator strengths and excited-state couplings for double excitations in time-dependent density functional theory

Magnetic optical rotation from real-time simulations in finite magnetic fields

Spectroscopy of C₆₀⁺ and C₁₂₀⁺ in the mid-infrared

Learning from the 4-(dimethylamino)benzonitrile twist: Two-parameter range-separated local hybrid functional with high accuracy for triplet and charge-transfer excitations

Circularly polarized attosecond light generation from OCS molecules irradiated by the combination of linear polarized infrared and orthogonal terahertz fields

The low-lying electronic states and ultrafast relaxation dynamics of the monomers and J-aggregates of meso-tetrakis (4-sulfonatophenyl)-porphyrins

Uncovering the substituted-position effect on excited-state evolution of benzophenone-phenothiazine dyads

Meta-generalized gradient approximations in time dependent generalized Kohn–Sham theory: Importance of the current density correction

To guess or not to guess excited state amplitudes during optimization and dynamics

Computing photoionization spectra in Gaussian basis sets