Evaluating the gradients of localized diabatic state energies and couplings at minimum cost.

Authors: Athavale, Vishikh^1,2 (AUTHOR), Subotnik, Joseph E.² (AUTHOR), Qiu, Tian² (AUTHOR) tianq@princeton.edu

Source: Journal of Chemical Physics. 7/14/2025, Vol. 163 Issue 2, p1-14. 14p.

Subject Terms: *CHARGE transfer, *TIME-dependent density functional theory, *QUANTUM chemistry, *LAGRANGIAN functions, *COUPLING schemes, *RELAXATION phenomena, *APPROXIMATION error

Continuum models for metal nanoparticles coupled to real-space real-time time-dependent DFT treatments of molecules.

Authors: Gil, Gabriel^1,2,3 (AUTHOR) gabrieljose.gilperez@unipd.it, Dall'Osto, Giulia¹ (AUTHOR), Corni, Stefano^1,4 (AUTHOR)

Source: Journal of Chemical Physics. 6/21/2025, Vol. 162 Issue 23, p1-13. 13p.

Subject Terms: *TIME-dependent density functional theory, *GOLD nanoparticles, *BOUNDARY element methods, *METAL nanoparticles, *HIGH performance computing

Ultrafast hydrogen-bonding interactions between a photoexcited Cu–anthraquinone donor–acceptor dyad and protic solvents.

Authors: Haddock, Tyler N.¹ (AUTHOR), Henke, Wade C.¹ (AUTHOR), Chaudhuri, Subhajyoti² (AUTHOR), Yarranton, Jonathan T.¹ (AUTHOR), Schatz, George C.² (AUTHOR) g-schatz@northwestern.edu, Mulfort, Karen L.¹ (AUTHOR) mulfort@anl.gov, Chen, Lin X.^1,2 (AUTHOR) lchen@anl.gov

Source: Journal of Chemical Physics. 6/7/2025, Vol. 162 Issue 21, p1-11. 11p.

Subject Terms: *PROTOGENIC solvents, *TIME-dependent density functional theory, *APROTIC solvents, *CHARGE exchange, *COPPER, *PHOTOINDUCED electron transfer

Scaling law of quantum confinement in single-walled carbon nanotubes.

Authors: Eller, Benjamin¹ (AUTHOR), Clark, Charles W.² (AUTHOR), Wang, YuHuang³ (AUTHOR) yhw@umd.edu

Source: Journal of Chemical Physics. 4/14/2025, Vol. 162 Issue 14, p1-7. 7p.

Subject Terms: *SINGLE walled carbon nanotubes, *TIME-dependent density functional theory, *QUANTUM confinement effects, *EXCITED states, *NANOTUBES

Perturbative spin–orbit couplings for the simulation of extended framework materials.

Authors: Vogt, Jan-Robert¹ (AUTHOR), Wilhelm, Jan² (AUTHOR), Hehn, Anna-Sophia¹ (AUTHOR) hehn@pctc.uni-kiel.de

Source: Journal of Chemical Physics. 2/28/2025, Vol. 162 Issue 8, p1-9. 9p.

Subject Terms: *TIME-dependent density functional theory, *DENSITY functional theory, *PLANE wavefronts, *PSEUDOPOTENTIAL method, *SMALL molecules

Comparative study on charge photogeneration dynamics of Y small molecule and polymerized Y small molecule based polymer solar cells.

Authors: Feng, Junyi¹ (AUTHOR), Wen, Guanzhao¹ (AUTHOR), Hu, Rong² (AUTHOR) wzhang@gzhu.edu.cn, Yin, Wenping³ (AUTHOR), Zou, Xianshao³ (AUTHOR), Su, Xiaojun⁴ (AUTHOR) xiaojun_su13@126.com, Zhong, Jianbin¹ (AUTHOR), Dong, Geng⁵ (AUTHOR), Zhang, Wei¹ (AUTHOR)

Source: Journal of Chemical Physics. 2/7/2025, Vol. 162 Issue 5, p1-13. 13p.

Subject Terms: *TIME-dependent density functional theory, *SOLAR cells, *SMALL molecules, *ACTIVATION energy, *STOKES shift, *TIME-resolved spectroscopy

Mixed atomistic–implicit quantum/classical approach to molecular nanoplasmonics.

Authors: Illobre, Pablo Grobas¹ (AUTHOR), Lafiosca, Piero¹ (AUTHOR), Bonatti, Luca¹ (AUTHOR), Giovannini, Tommaso² (AUTHOR), Cappelli, Chiara^1,3 (AUTHOR) tommaso.giovannini@uniroma2.it

Source: Journal of Chemical Physics. 1/28/2025, Vol. 162 Issue 4, p1-13. 13p.

Subject Terms: *TIME-dependent density functional theory, *SERS spectroscopy, *BOUNDARY element methods, *METAL nanoparticles, *OPTICAL properties, *RAMAN scattering

Benchmark computations of nearly degenerate singlet and triplet states of N-heterocyclic chromophores. II. Density-based methods.

Authors: Chanda, Shamik¹ (AUTHOR), Saha, Subhasish^1,2 (AUTHOR), Sen, Sangita¹ (AUTHOR) sangita.sen@iiserkol.ac.in

Source: Journal of Chemical Physics. 1/14/2025, Vol. 162 Issue 2, p1-20. 20p.

Subject Terms: *TIME-dependent density functional theory, *CHEMICAL templates, *EQUATIONS of motion, *FUNCTIONALS, *EXCITED states

Excited state properties from the Bethe–Salpeter equation: State-to-state transitions and spin–orbit coupling.

Authors: Himmelsbach, Paula¹ (AUTHOR), Holzer, Christof¹ (AUTHOR) holzer@kit.edu

Source: Journal of Chemical Physics. 12/28/2024, Vol. 161 Issue 24, p1-11. 11p.

Subject Terms: *TIME-dependent density functional theory, *EXCITED states, *CIRCULAR dichroism, *COMPUTATIONAL complexity

Study of photoinduced nonthermal melting of 4H-SiC under femtosecond pulse laser irradiation based on time-dependent density functional theory simulations.

Authors: Yang, Sen^1,2 (AUTHOR), Lan, Yuxuan^2,3 (AUTHOR), Li, Gaoming¹ (AUTHOR) ligaoming@xjtu.edu.cn, Peng, Bo³ (AUTHOR) boopeng@xidian.edu.cn, Guo, Hui^2,3 (AUTHOR)

Source: Journal of Applied Physics. 12/28/2024, Vol. 136 Issue 24, p1-11. 11p.

Subject Terms: *TIME-dependent density functional theory, *FEMTOSECOND lasers, *CHEMICAL stability, *ELECTRIC breakdown, *NUCLEAR forces (Physics)

First-principles study of electron dynamics of MoS2 under femtosecond laser irradiation from deep ultraviolet to near-infrared wavelengths.

Authors: Qi, Huimin¹ (AUTHOR), Wang, Jinshi¹ (AUTHOR) jswang@tju.edu.cn, Xu, Zongwei¹ (AUTHOR) zongweixu@tju.edu.cn, Fang, Fengzhou¹ (AUTHOR)

Source: Journal of Chemical Physics. 12/14/2024, Vol. 161 Issue 22, p1-9. 9p.

Subject Terms: *TIME-dependent density functional theory, *ULTRAVIOLET lasers, *FEMTOSECOND lasers, *FEMTOSECOND pulses, *LASER damage, *LASER-induced breakdown spectroscopy

Morphology- and crystal packing-dependent singlet fission and photodegradation in functionalized tetracene crystals and films.

Authors: Goldthwaite, Winston T.¹ (AUTHOR), Lambertson, Evan¹ (AUTHOR), Gragg, Madalyn¹ (AUTHOR), Windemuller, Dean² (AUTHOR), Anthony, John E.² (AUTHOR), Zuehlsdorff, Tim J.³ (AUTHOR), Ostroverkhova, Oksana¹ (AUTHOR) oksana@science.oregonstate.edu

Source: Journal of Chemical Physics. 11/21/2024, Vol. 161 Issue 19, p1-22. 22p.

Subject Terms: *TIME-dependent density functional theory, *PHOTODIMERIZATION, *LOW temperatures, *CHARGE carriers, *ELECTRONIC equipment

Lagrangian formulation of nuclear–electronic orbital Ehrenfest dynamics with real-time TDDFT for extended periodic systems.

Authors: Xu, Jianhang¹ (AUTHOR) shs566@princeton.edu, Zhou, Ruiyi¹ (AUTHOR), Li, Tao E.^2,3 (AUTHOR), Hammes-Schiffer, Sharon^2,4 (AUTHOR), Kanai, Yosuke^1,5 (AUTHOR)

Source: Journal of Chemical Physics. 11/21/2024, Vol. 161 Issue 19, p1-14. 14p.

Subject Terms: *TIME-dependent density functional theory, *CONDENSED matter, *QUANTUM theory, *PROTONS, *PROOF of concept

Collision of cesium atoms on helium nanodroplets: Unraveling mechanisms for surface capture at experimental velocities.

Authors: Bonhommeau, David A.¹ (AUTHOR) dbonhommeau@univ-evry.fr

Source: Journal of Chemical Physics. 11/14/2024, Vol. 161 Issue 18, p1-10. 10p.

Subject Terms: *TIME-dependent density functional theory, *HELIUM atom, *MOLECULAR dynamics, *SURFACE tension, *BINDING energy

No more gap-shifting: Stochastic many-body-theory based TDHF for accurate theory of polymethine cyanine dyes.

Authors: Bradbury, Nadine C.¹ (AUTHOR) nadinebradbury@ucla.edu, Li, Barry Y.¹ (AUTHOR), Allen, Tucker¹ (AUTHOR), Caram, Justin R.¹ (AUTHOR) jcaram@chem.ucla.edu, Neuhauser, Daniel¹ (AUTHOR) dxn@ucla.edu

Source: Journal of Chemical Physics. 10/14/2024, Vol. 161 Issue 14, p1-6. 6p.

Subject Terms: *TIME-dependent density functional theory, *BINDING energy, *PERMITTIVITY, *PERTURBATION theory, *INDOCYANINE green, *CYANINES

Controlling isolated attosecond pulse generation in MoSe2 using polarization gating and TDDFT simulations.

Authors: Heydari, Erfan¹ (AUTHOR), Irani, Elnaz¹ (AUTHOR) e.irani@modares.ac.ir, Madhani, Ahmadreza¹ (AUTHOR), Monfared, Mohammad² (AUTHOR)

Source: Scientific Reports. 11/19/2025, Vol. 15 Issue 1, p1-12. 12p.

Subject Terms: *ATTOSECOND pulses, *TIME-dependent density functional theory, *SOLID state physics, *MOLYBDENUM, *OPTICAL properties, *WAVELENGTH measurement, *PARTICLE dynamics, *HARMONIC generation

Extensive TDDFT Benchmark Study of the Resonance Raman Spectra of Lumiflavin.

Authors: Andrikopoulos, Prokopis C.^1,2 (AUTHOR) prokopios.andrikopoulos@lf1.cuni.cz, Halimeh, Heba³ (AUTHOR)

Source: Journal of Computational Chemistry. 10/5/2025, Vol. 46 Issue 26, p1-20. 20p.

Subject Terms: *TIME-dependent density functional theory, *RESONANCE Raman effect, *SPECTRUM analysis, *SPECTROMETRY, *FLAVOPROTEINS, *EXCITED states, *DENSITY functionals

Effect of electron cooling on the femtosecond laser induced electron-lattice dynamics in quartz: A RT-TDDFT calculation.

Authors: Wang, Nan¹ (AUTHOR) phwangxia@163.com, Zhao, Qiuling¹ (AUTHOR), Wang, Xia² (AUTHOR) Phdwangl@163.com, Wang, Lei¹ (AUTHOR)

Source: AIP Advances. Oct2025, Vol. 15 Issue 10, p1-6. 6p.

Subject Terms: *QUARTZ, *TIME-dependent density functional theory, *ELECTRON relaxation time, *FEMTOSECOND lasers, *OPTICAL properties, *PHOTOEXCITATION, *LATTICE dynamics

Excitonic effects on the optical spectra and the electron energy loss spectra of Mg2C using linear response theory.

Authors: Jangir, Shruti, Joshi, Nikhil, Joshi, K. B.

Source: Journal of Applied Physics; 7/28/2025, Vol. 138 Issue 4, p1-14, 14p

Subject Terms: OPTICAL spectra, ELECTRON energy loss spectroscopy, TIME-dependent density functional theory, ELECTRON transitions, CRYSTALS, PERTURBATION theory

Vibrations and the passage through a diabolic point in the anthracene dimer.

Authors: Lemmens, Alexander K., Dias, Nureshan, Tuckman, Harrison G., Neuscamman, Eric, Ahmed, Musahid

Source: Journal of Chemical Physics; 7/14/2025, Vol. 163 Issue 2, p1-9, 9p

Subject Terms: VIBRONIC coupling, ANTHRACENE, FEMTOSECOND lasers, VIBRATION (Mechanics), TIME-dependent density functional theory, MOLECULAR clusters