The Journal of Chemical Physics

Vol. 163, Issue 6 Issue 6 2025
28
Articles

Articles in this Issue

State-to-state dynamics of H + LiHe+ (<i>v</i> = 0, <i>j</i> = 0) → LiH+ + He reaction

Ajay Mohan Singh Rawat, Susanta Mahapatra Aug 14, 2025 10.1063/5.0272519

This work reports the new and up-to-date dynamical investigation of an exoergic reaction, H + LiHe+ (v = 0, j = 0) → LiH+ + He, carried out using the Coriolis coupled time-dependent quantum mechanical...

Exact quantum dynamics of methanol: Full-dimensional <i>ab initio</i> potential energy surface of spectroscopic quality and variational vibrational states

Ayaki Sunaga, Tibor Győri, Gábor Czakó et al. Aug 14, 2025 10.1063/5.0283300

The methanol molecule is a sensitive probe of astrochemistry, astrophysics, and fundamental physics. The first-principles elucidation and prediction of its rotational–torsional–vibrational motions are...

AIASSE—<i>Ab</i> <i>initio</i> augmented structure solving engine

Ayobami Daramola, Graeme J. Ackland, Ciprian G. Pruteanu Aug 14, 2025 10.1063/5.0286447

We have developed a hybrid methodology that self-consistently integrates empirical potential-based refinement of total scattering data with first-principles density functional theory-based molecular d...

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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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