The Journal of Chemical Physics

Vol. 162, Issue 22 Issue 22 2025

Articles

Articles in this Issue

Efficient computation of the long-range exact exchange using an extended screening function

Sebastian Kokott, Volker Blum, Matthias Scheffler Jun 14, 2025 10.1063/5.0262451

We introduce a computationally efficient screening for the Coulomb potential that also allows calculating approximated long-range exact exchange contributions with accuracy similar to an explicit full...

Newly observed electronic transitions in rhenium monoxide (ReO)

Lei Zhang, Chaofan Li, Wenli Zou et al. Jun 14, 2025 10.1063/5.0272794

We report laser-induced fluorescence excitation and single-vibronic-level emission spectroscopic studies on gas-phase rhenium monoxide, complemented by high-level ab initio calculations for the Λ–S an...

A parallel CUDA implementation of the Gauss–Legendre–spherical- <i>t</i> method for electrostatic interactions

James E. Gonzales, Wonmuk Hwang, Bernard R. Brooks Jun 14, 2025 10.1063/5.0264935

Computing electrostatic interactions remains the bottleneck of molecular dynamics (MD) simulations despite more than a century of effort in developing methods to accelerate the calculation. Previously...

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Journal Info

Publisher American Institute of Physics

ISSN 0021-9606

E-ISSN 1089-7690

Subject Physical Sciences

Language English

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