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The Journal of Chemical Physics|December 31, 2022
Analytical gradients and derivative couplings for the TDDFT-1D methodVishikh Athavale, Hung-Hsuan Teh, Yihan Shao, et al.
The Journal of Chemical Physics|December 22, 2022
A truncated Davidson method for the efficient "chemically accurate" calculation of full configuration interaction wavefunctions without any large matrix diagonalizationStephen J Cotton
The Journal of Chemical Physics|December 22, 2022
Fully quantum calculations of the line shape parameters for 1-0 P(22) and P(31) lines of CO perturbed by He or ArShijie Chai, Qixin Chen, Dongzheng Yang, et al.
The Journal of Chemical Physics|December 22, 2022
Spin-orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculationsSaikiran Kotaru, Pavel Pokhilko, Anna I Krylov
The Journal of Chemical Physics|December 22, 2022
Modeling gas permeation mechanisms through 2D membranes: Comparison between a phenomenological model and extensive molecular simulationsJuncheng Guo, Guillaume Galliero, Romain Vermorel
The Journal of Chemical Physics|December 22, 2022
Tracking structural solvent reorganization and recombination dynamics following e- photoabstraction from aqueous I- with femtosecond x-ray spectroscopy and scatteringPeter Vester, Katharina Kubicek, Roberto Alonso-Mori, et al.
The Journal of Chemical Physics|December 22, 2022
Explicit analytical form for memory kernel in the generalized Langevin equation for end-to-end vector of Rouse chainsXiaofei Tian, Xiaolei Xu, Ye Chen, et al.
The Journal of Chemical Physics|December 22, 2022
Microscopic field theory for structure formation in systems of self-propelled particles with generic torquesElena Sesé-Sansa, Demian Levis, Ignacio Pagonabarraga
The Journal of Chemical Physics|December 22, 2022
Vibrational relaxation of high levels of H2O by collisions with Ar as studied by infrared chemiluminescenceN I Butkovskaya, D W Setser
The Journal of Chemical Physics|December 22, 2022
Active glassy dynamics is unaffected by the microscopic details of self-propulsionVincent E Debets, Liesbeth M C Janssen
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