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

Monocationic versus dicationic-based monomethine cyanine dyes for ultrasensitive colorimetric detection of hypochlorite ion in water.

Authors: Hafez, Nermeen S.¹ (AUTHOR) Nermin.Salah@science.tanta.edu.eg, Amer, Wael A.^1,2 (AUTHOR), Okba, Ehab A.¹ (AUTHOR), Sakr, Mahmoud A. S.³ (AUTHOR), Alganzory, Hussein H.⁴ (AUTHOR), Khalil, Sohaila M.⁵ (AUTHOR), Ebeid, El-Zeiny M.¹ (AUTHOR)

Source: Scientific Reports. 2/15/2025, Vol. 15 Issue 1, p1-11. 11p.

Subject Terms: *TIME-dependent density functional theory, *QUARTZ crystal microbalances, *PHYSICAL & theoretical chemistry, *NATURAL orbitals, *RADICAL cations

Three Isomeric Dioctyl Derivatives of 2,7-Dithienyl[1]benzo-thieno[3,2-b][1]benzothiophene: Synthesis, Optical, Thermal, and Semiconductor Properties.

Authors: Levkov, Lev L.¹ (AUTHOR), Surin, Nikolay M.^1,2 (AUTHOR), Borshchev, Oleg V.^1,3 (AUTHOR), Titova, Yaroslava O.^1,4 (AUTHOR), Dubinets, Nikita O.^1,2,5 (AUTHOR), Svidchenko, Evgeniya A.^1,6 (AUTHOR), Shaposhnik, Polina A.^1,7 (AUTHOR), Trul, Askold A.¹ (AUTHOR), Umarov, Akmal Z.^2,3 (AUTHOR), Anokhin, Denis V.^3,4 (AUTHOR), Rosenthal, Martin^4,5 (AUTHOR), Ivanov, Dimitri A.^3,4,5,6 (AUTHOR), Ivanov, Victor V.^6,7 (AUTHOR), Ponomarenko, Sergey A.^1,3,7 (AUTHOR) ponomarenko@ispm.ru

Source: Materials (1996-1944). Feb2025, Vol. 18 Issue 4, p743. 19p.

Subject Terms: *ORGANIC field-effect transistors, *TIME-dependent density functional theory, *CHARGE carrier mobility, *SEMICONDUCTOR materials, *THIN films, *ORGANIC semiconductors, *X-ray scattering

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

The Information Loss Problem and Hawking Radiation as Tunneling.

Authors: Zhang, Baocheng¹ (AUTHOR) zhangbaocheng@cug.edu.cn, Corda, Christian² (AUTHOR), Cai, Qingyu^3,4,5 (AUTHOR)

Source: Entropy. Feb2025, Vol. 27 Issue 2, p167. 12p.

Subject Terms: *TIME-dependent Schrodinger equations, *BLACK holes, *QUANTUM entropy, *ENTROPY (Information theory), *TUNNEL design & construction, *HAWKING radiation

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

Computational Chemistry Study of pH-Responsive Fluorescent Probes and Development of Supporting Software.

Authors: Zhu, Ximeng¹ (AUTHOR) zhuximeng.academic@gmail.com, Wei, Yongchun¹ (AUTHOR), Liu, Xiaogang¹ (AUTHOR) 6220205018@bitzh.edu.cn

Source: Molecules. Jan2025, Vol. 30 Issue 2, p273. 16p.

Subject Terms: *TIME-dependent density functional theory, *FLUORESCENCE yield, *FLUORESCENT probes, *MOLECULAR probes, *MOLECULAR dynamics

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

Multidimensional quantum dynamics with explicitly correlated Gaussian wave packets using Rothe's method.

Authors: Schrader, Simon Elias¹ (AUTHOR) s.e.schrader@kjemi.uio.no, Pedersen, Thomas Bondo¹ (AUTHOR), Kvaal, Simen¹ (AUTHOR)

Source: Journal of Chemical Physics. 1/14/2025, Vol. 162 Issue 2, p1-16. 16p.

Subject Terms: *TIME-dependent Schrodinger equations, *QUANTUM theory, *WAVE packets, *WAVE functions, *HYDROGEN atom, *MOLECULAR dynamics

Prediction of Pt, Ir, Ru, and Rh complexes light absorption in the therapeutic window for phototherapy using machine learning.

Authors: Vigna, V.¹ (AUTHOR) vincenzo.vigna@unical.it, Cova, T. F. G. G.² (AUTHOR) tfirmino@qui.uc.pt, Pais, A. A. C. C.² (AUTHOR) pais@qui.uc.pt, Sicilia, E.¹ (AUTHOR) emilia.sicilia@unical.it

Source: Journal of Cheminformatics. 1/5/2025, Vol. 17 Issue 1, p1-13. 13p.

Subject Terms: *TIME-dependent density functional theory, *SUPPORT vector machines, *PHOTODYNAMIC therapy, *LIGHT absorption, *RANDOM forest algorithms, *PLATINUM group, *PLATINUM

Exploring the Impact of Structural Modifications of Phenothiazine-Based Novel Compounds for Organic Solar Cells: DFT Investigations.

Authors: Taouali, Walid¹ (AUTHOR) kamel.alimi@fsm.rnu.tn, Azazi, Amel² (AUTHOR) eelaraby@jazanu.edu.sa, Hassani, Rym³ (AUTHOR) rhassani@jazanu.edu.sa, EL-Araby, Entesar H.² (AUTHOR), Alimi, Kamel¹ (AUTHOR)

Source: Polymers (20734360). Jan2025, Vol. 17 Issue 1, p115. 19p.

Subject Terms: *TIME-dependent density functional theory, *SOLAR cells, *DENSITY matrices, *MOLECULAR orbitals, *ELECTRIC potential

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

Symmetry Breaking in the Lowest-Lying Excited-State of CCl 4 : Valence Shell Spectroscopy in the 5.0–10.8 eV Photon Energy Range.

Authors: Dalagnol, Luiz V. S.¹ (AUTHOR) lvsd15@fisica.ufpr.br, Kumar, Sarvesh^2,3 (AUTHOR) s.kumar@campus.fct.unl.pt, Barbosa, Alessandra S.¹ (AUTHOR) alessandra@fisica.ufpr.br, Akther, Umma S.² (AUTHOR) u.akther@campus.fct.unl.pt, Jones, Nykola C.⁴ (AUTHOR) nykj@phys.au.dk, Hoffmann, Søren V.⁴ (AUTHOR) vronning@phys.au.dk, Bettega, Márcio H. F.¹ (AUTHOR) bettega@fisica.ufpr.br, Limão-Vieira, Paulo² (AUTHOR) bettega@fisica.ufpr.br

Source: Molecules. Dec2024, Vol. 29 Issue 23, p5619. 14p.

Subject Terms: *TIME-dependent density functional theory, *VALENCE fluctuations, *MOLECULAR spectra, *CARBON tetrachloride, *ELECTRONIC excitation

Time-dependent ab initio molecular-orbital decomposition for high-harmonic generation spectroscopy.

Authors: Marchetta, Marco¹ (AUTHOR), Morassut, Chiara^1,2 (AUTHOR), Toulouse, Julien^2,3 (AUTHOR), Coccia, Emanuele¹ (AUTHOR) ecoccia@units.it, Luppi, Eleonora² (AUTHOR) eleonora.luppi@sorbonne-universite.fr

Source: Journal of Chemical Physics. 11/28/2024, Vol. 161 Issue 20, p1-14. 14p.

Subject Terms: *FRONTIER orbitals, *TIME-dependent Schrodinger equations, *IONIZATION energy, *EXPERIMENTAL literature, *LASER pulses

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

Helical-photon-dressed states determining unidirectional π-electron rotations in aromatic ring molecules.

Authors: Mineo, Hirobumi^1,2 (AUTHOR) hirobumimineo@vlu.edu.vn, Ho, Quang Huy³ (AUTHOR) yuichi.fujimura.a3@tohoku.ac.jp, Phan, Ngoc Loan³ (AUTHOR), Kim, Gap-Sue⁴ (AUTHOR), Fujimura, Yuichi⁵ (AUTHOR)

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

Subject Terms: *ANGULAR momentum (Mechanics), *TIME-dependent Schrodinger equations, *EQUATIONS of motion, *VECTOR fields, *EXCITED states

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

Quantum mechanical modeling of high-intensity laser pulse interaction with hydrogen atom with considering the magnetic field and polarization.

Authors: Zakavi, Marjan¹ (AUTHOR), Sabaeian, Mohammad^1,2 (AUTHOR) sabaeian@scu.ac.ir

Source: Scientific Reports. 11/14/2024, Vol. 12 Issue 1, p1-17. 17p.

Subject Terms: *MAGNETIC field effects, *TIME-dependent Schrodinger equations, *ATTOSECOND pulses, *CIRCULAR polarization, *LINEAR polarization