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

Source: Journal of Chemical Physics; 11/28/2023, Vol. 159 Issue 20, p1-7, 7p

Subject Terms: TIME-dependent density functional theory, IONS spectra, SPECTROMETRY, VIBRONIC coupling, JAHN-Teller effect

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

Source: Journal of Chemical Physics; 10/28/2023, Vol. 159 Issue 16, p1-11, 11p

Subject Terms: TIME-dependent density functional theory, ATTOSECOND pulses, DENSITY functionals, COHERENCE (Optics), LIGHT sources

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

Source: Journal of Chemical Physics; 2023, Vol. 159 Issue 15, p1-10, 10p

Subject Terms: INFRARED absorption, ELECTRONIC spectra, VIBRATIONAL spectra, TIME-dependent density functional theory, EXCITED states, ABSORPTION spectra, MOLECULAR spectra, MONOMERS

Authors: Richter, Rian, Aschebrock, Thilo, Schelter, Ingo, Kümmel, Stephan

Source: Journal of Chemical Physics; 9/28/2023, Vol. 159 Issue 12, p1-11, 11p

Subject Terms: TIME-dependent density functional theory, GAUGE invariance

Authors: Duchemin, Ivan, Levitt, Antoine

Source: Journal of Chemical Physics; 8/28/2023, Vol. 159 Issue 8, p1-8, 8p

Subject Terms: PHOTOIONIZATION, TIME-dependent density functional theory, HELMHOLTZ equation, ATOMIC spectra, SET functions

Authors: García-Alfonso, Ernesto, Ancilotto, Francesco, Barranco, Manuel, Pi, Martí, Halberstadt, Nadine

Source: Journal of Chemical Physics; 8/21/2023, Vol. 159 Issue 7, p1-11, 11p

Subject Terms: TIME-dependent density functional theory, SUPERFLUIDITY, NUCLEATION, RELATIVE velocity, CAPILLARY waves

Authors: Patra, Abhilash, Krylov, Anna I., Mallikarjun Sharada, Shaama

Source: Journal of Chemical Physics; 8/14/2023, Vol. 159 Issue 6, p1-11, 11p

Subject Terms: EXCIMERS, TIME-dependent density functional theory, SOLVATOCHROMISM, CHARGE transfer, RADICAL anions, CHARGE exchange

Authors: Asmare, Eninges, Hone, Fekadu Gashaw, Mammo, Wendimagegn, Krüger, Tjaart P. J., Tegegne, Newayemedhin A.

Source: Journal of Chemical Physics; 7/21/2023, Vol. 159 Issue 3, p1-12, 12p

Subject Terms: TIME-dependent density functional theory, CHARGE-transfer transitions, ELECTRONIC equipment, LIGHT emitting diodes, CONJUGATED polymers, SOLAR cells, POLYMERS

Authors: Ramos, Tárcius N., Franco, Leandro R., Silva, Daniel L., Canuto, Sylvio

Source: Journal of Chemical Physics; 7/14/2023, Vol. 159 Issue 2, p1-12, 12p

Subject Terms: ABSORPTION spectra, TIME-dependent density functional theory, STILBENE derivatives, MOLECULAR orbitals, MOLECULAR spectra

Authors: Izadkhast, Tahereh, Alipour, Mojtaba

Source: Journal of Chemical Physics; 7/14/2023, Vol. 159 Issue 2, p1-15, 15p

Subject Terms: TIME-dependent density functional theory, EXCITED state energies, RADICAL cations, BAND gaps

Authors: Moldabekov, Zhandos A., Vorberger, Jan, Lokamani, Mani, Dornheim, Tobias

Source: Journal of Chemical Physics; 7/7/2023, Vol. 159 Issue 1, p1-17, 17p

Subject Terms: TIME-dependent density functional theory, DIELECTRIC function, DENSE plasmas, LIQUID metals

Authors: Havenridge, Shana, Rüger, Robert, Aikens, Christine M.

Source: Journal of Chemical Physics; 6/14/2023, Vol. 158 Issue 22, p1-11, 11p

Subject Terms: TIME-dependent density functional theory, EXCITED states, EXCITED state energies, DENSITY functionals, POTENTIAL energy surfaces, PHOTOLUMINESCENT polymers

Authors: Bonvicini, Andrea, Forbes, Kayn A., Andrews, David L., Champagne, Benoît

Source: Journal of Chemical Physics; 5/28/2023, Vol. 158 Issue 20, p1-14, 14p

Subject Terms: OPTICAL rotation, LIGHT scattering, QUANTUM chemistry, TIME-dependent density functional theory, ATOMIC orbitals, RAYLEIGH scattering, QUANTUM electrodynamics

Authors: Yoshikawa, Takeshi, Ikabata, Yasuhiro, Nakai, Hiromi, Ogawa, Kentaro, Sakata, Ken

Source: Journal of Chemical Physics; 5/28/2023, Vol. 158 Issue 20, p1-14, 14p

Subject Terms: FRONTIER orbitals, TIME-dependent density functional theory, INTERSECTION theory, BAND gaps, SPIN-spin interactions, EXCITED states

Authors: Volpert, Sabrina, Hashemi, Zohreh, Foerster, Johannes M., Marques, Mario R. G., Schelter, Ingo, Kümmel, Stephan, Leppert, Linn

Source: Journal of Chemical Physics; 5/21/2023, Vol. 158 Issue 19, p1-11, 11p

Subject Terms: RHODOBACTER sphaeroides, CHEMICAL energy conversion, ELECTRONIC excitation, TIME-dependent density functional theory, VIBRONIC coupling, CHARGE transfer

Authors: Komarov, Konstantin, Mironov, Vladimir, Lee, Seunghoon, Pham, Buu Q., Gordon, Mark S., Choi, Cheol Ho

Source: Journal of Chemical Physics; 5/21/2023, Vol. 158 Issue 19, p1-12, 12p

Subject Terms: TIME-dependent density functional theory, DENSITY matrices, QUANTUM chemistry, EXCITED states, FOULING

Authors: Hellgren, Maria, Baguet, Lucas

Source: Journal of Chemical Physics; 5/14/2023, Vol. 158 Issue 18, p1-10, 10p

Subject Terms: TIME-dependent density functional theory, DENSITY matrices, CHEMICAL bond lengths, BINDING energy

Authors: Ranka, Karnamohit, Isborn, Christine M.

Source: Journal of Chemical Physics; May2023, Vol. 158 Issue 17, p1-12, 12p

Subject Terms: CHARGE transfer, ELECTRON density, TIME-dependent density functional theory, ABSORPTION spectra

Authors: Echeverri, Andrea, Gallegos, Miguel, Gómez, Tatiana, Pendás, Ángel Martín, Cárdenas, Carlos

Source: Journal of Chemical Physics; May2023, Vol. 158 Issue 17, p1-14, 14p

Subject Terms: ELECTRON configuration, EXCITED states, TIME-dependent density functional theory, DENSITY matrices, POLYATOMIC molecules, DENSITY functional theory

Authors: Foglia, Nicolás, De Souza, Bernardo, Maganas, Dimitrios, Neese, Frank

Source: Journal of Chemical Physics; 4/21/2023, Vol. 158 Issue 15, p1-17, 17p

Subject Terms: MAGNETIC circular dichroism, EXCITED states, CIRCULAR dichroism, VIBRATIONAL spectra, TIME-dependent density functional theory, POTENTIAL energy surfaces, QUADRATURE domains, TRANSITION metal complexes, PHOSPHORESCENCE