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The Journal of Chemical Physics|February 2, 2026
Impact of the electron attachment to the alanyl glycine and glycyl alanine conformersManash Pratim Sarmah, Biman Medhi, Manabendra SarmaThe Journal of Chemical Physics|February 4, 2026
Structural transitions in liquid water at high temperatures and pressures: Evidence from molecular simulationsIoannis Skarmoutsos, Fausto Martelli, Elvira GuardiaThe Journal of Chemical Physics|January 27, 2026
Computational design of a ferroelectric framework material based on dipolar rotorsThomas Bergler, Sabuhi Badalov, Achim Wixforth, et al.The Journal of Chemical Physics|January 23, 2026
Ultrafast dual-bond photodissociation of trifluorothioanisole: Mechanistic insights into the competing deactivation channels and environmental implicationsLi Zhao, Wenhui Yan, Jiahui Li, et al.The Journal of Chemical Physics|March 26, 2025
Theoretical approach to the crystal structure of poly(butylene 2,5-furandicarboxylate) as revealed by density functional theoryÓscar Toledano, Óscar Gálvez, Esther Rebollar, et al.The Journal of Chemical Physics|March 24, 2025
Radical scavenging rate constants determined by spin relaxation times of electron spin polarized radicals as measured by free induction decay signalsHiroki Hirano, Ai Nagata, Kaito Marumo, et al.The Journal of Chemical Physics|March 24, 2025
Simulating many-body open quantum systems by harnessing the power of artificial intelligence and quantum computingLyuzhou Ye, Yao Wang, Xiao ZhengThe Journal of Chemical Physics|March 26, 2025
Are nanocubes more efficient than nanospheres to enhance the nuclear magnetic relaxation of water protons? A Monte Carlo simulation studyFlorent Fritsche, Gilles Rosolen, Alice De Corte, et al.The Journal of Chemical Physics|March 24, 2025
Constrained dipole moment density functional theory for the calculation of the charge-transfer energy in non-covalent complexesEduardo Zúñiga-Rivera, Javier Carmona-Espíndola, José L GázquezThe Journal of Chemical Physics|March 24, 2025
Modeling the time-resolved Coulomb explosion imaging of halomethane photodissociation with ab initio potential energy curvesYijue DingPageof 5,313