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The Journal of Chemical Physics|February 9, 2021
A compression strategy for particle mesh Ewald theoryAndrew C Simmonett, Bernard R Brooks
The Journal of Chemical Physics|February 9, 2021
Quantum and quasiclassical dynamical simulations for the Ar2H+ on a new global analytical potential energy surfaceDebasish Koner
The Journal of Chemical Physics|February 9, 2021
Vibronic coupling in the first six electronic states of pentafluorobenzene radical cation: Radiative emission and nonradiative decayArun Kumar Kanakati, S Mahapatra
The Journal of Chemical Physics|February 9, 2021
Optoelectronic properties of diketopyrrolopyrrole homopolymers compared to donor-acceptor copolymersUlrike Salzner
The Journal of Chemical Physics|February 9, 2021
Sampling efficiency of the counting method for permeability calculations estimated with the inhomogeneous solubility-diffusion modelSamaneh Davoudi, An Ghysels
The Journal of Chemical Physics|February 9, 2021
Calculating vibrational excitation energies using tensor-decomposed vibrational coupled-cluster response theoryNiels Kristian Madsen, Rasmus Berg Jensen, Ove Christiansen
The Journal of Chemical Physics|February 17, 2017
Au20Si12: A hollow Catalan pentakis dodecahedronJ J Guo, H Y Zhao, J Wang, et al.
The Journal of Chemical Physics|February 17, 2017
Influence of the fluid structure on the binding potential: Comparing liquid drop profiles from density functional theory with results from mesoscopic theoryAdam P Hughes, Uwe Thiele, Andrew J Archer
The Journal of Chemical Physics|February 17, 2017
Molecular dynamics study of nanoscale organization and hydrogen bonding in binary mixtures of butylammonium nitrate ionic liquid and primary alcoholsGourav Shrivastav, Aditya Gupta, Aman Rastogi, et al.
The Journal of Chemical Physics|February 17, 2017
Equation of motion for the solvent polarization apparent charges in the polarizable continuum model: Application to time-dependent CISilvio Pipolo, Stefano Corni, Roberto Cammi
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