The Journal of Chemical Physics
Articles in this Issue
Ice-induced structural reconfigurations in nanoconfined water–glycerol mixtures
We elucidated the mesoscopic organization emerging in water–glycerol mixtures confined within the nanoporous cylindrical pores of SBA-15 and MCM-41 silicas, with pore diameters of 8.1 and 3.5 nm, resp...
Origin of heteroatom substitution effects on hyperfine coupling in muoniated radicals: A path-integral molecular dynamics study
Muonium (Mu) represents a powerful probe of radical electronic structure owing to its hyperfine coupling constant (HFCC). In this study, we investigate the influence of heteroatom substitution on the...
The Spin-MInt algorithm: An accurate and symplectic propagator for the spin-mapping representation of nonadiabatic dynamics
Mapping methods, including the Meyer–Miller–Stock–Thoss (MMST) mapping and spin-mapping, are commonly utilized to simulate nonadiabatic dynamics by propagating classical mapping variable trajectories....
<i>Ab initio</i> derivation of the crystal field parameters for lanthanide ions: The f1 case
The crystal field theory as explained by Abragam and Bleaney in their landmark 1970 book on transition-ion electron paramagnetic resonance remains a cornerstone in the development of luminescence appl...
Understanding twist-disorder of polytetrafluoroethylene (PTFE) chains using neural network potential molecular dynamics
Molecular dynamics (MD) calculations are used to characterize the temperature-dependent evolution of helicity and twist disorder in polytetrafluoroethylene (PTFE) chains. The MD calculations employ ma...
Third-order exchange-induction-dispersion energy in symmetry-adapted perturbation theory without single-exchange approximation
In symmetry-adapted perturbation theory (SAPT), the exchange corrections are often calculated utilizing the so-called single-exchange or S2 approximation, that is, by approximating the antisymmetrizer...
Robustness and reliability of different CASPT2 flavors for nonadiabatic molecular dynamics
Nonadiabatic molecular dynamics (NAMD) simulations are highly sensitive to the underlying electronic structure description. Within the complete active space second-order perturbation theory (CASPT2) f...
First-principles self-interaction free GWΓ simulations for first ionization potentials and electron affinities
We demonstrated self-interaction-free GWΓ simulations in a one-shot framework by using a Hartree–Fock approximation (HFA) as a reference and incorporating self-interaction corrections to the GW and GW...
Crystallization and structural rearrangement in nearly hard-sphere model colloidal suspensions: A long-time study across concentration regimes
Colloidal crystallization provides a flexible framework for studying how order develops or disappears in response to thermodynamic and kinetic constraints. Despite some studies on the formation of col...
Nernst–Planck laws, distilled from Onsager–Stefan–Maxwell theory
Here, we generalize Newman’s concentrated solution theory, establish a framework to underpin experimental parameterizations of multicomponent electrolytic solutions, and prove thermodynamic consistenc...
Atom-specific vibrational analysis reveals labile bonds in linear and branched PFOA molecules
We have performed atom-specific vibrational analyses of a large number of perfluorooctanoic acid isomers as well as their anions and show that differences in the vibrational features of corresponding...
Excitonic-coupling enhancement in double π-helical dimers for highly efficient and robust circularly polarized luminescence
Developing circularly polarized luminescence (CPL) materials with high brightness (BCPL) remains a central challenge, as it demands the synergistic optimization of both chiral response and luminescenc...
<tt>SeQuant</tt> framework for symbolic and numerical tensor algebra. I. Core capabilities
SeQuant is an open-source library for symbolic algebra of tensors over commutative (scalar) and non-commutative (operator) rings. The key innovation supporting most of its functionality is a graph-the...