The Journal of Chemical Physics
Articles in this Issue
Proton orbital coupling induced magnetic anisotropy in perovskite single crystals: Demonstration with Faraday rotation effect in deuterated crystals
In this report, eight halide-based perovskite single crystals high in crystallinity with cations of methylammonium, formamidinium, and cesium are grown at low temperature via a modified solvent evapor...
Inter-particle Coulombic decay of highly excited resonance states: A study on competing relaxation mechanisms
The interparticle Coulombic decay (ICD) is a nonradiative decay process, in which energy released by an electron’s transition within one species leads to the ionization of a neighboring species. Over...
Non-Markovian effects in long-range polariton-mediated energy transfer
Intramolecular energy transfer driven by near-field effects plays an important role in applications ranging from biophysics and chemistry to nano-optics and quantum communications. Advances in strong...
Accelerating nonadiabatic molecular dynamics simulations in CdSexTe1−x solar cells with recurrent neural networks
CdSexTe1−x is one of the most commercially successful absorber materials for thin-film solar cells, where Se doping is crucial for enhancing device efficiency. However, the microscopic control mechani...
A glass-forming molten salt exhibiting the universal dynamic properties in both ion conductivity relaxation and liquid–glass relaxation: Ca0.4K0.6(NO3)1.4
The paradigmatic system of Ca0.4K0.6(NO3)1.4 (CKN) as a glass-forming molten salt, simultaneously showing multifaceted relaxation processes of both ion conductivity and liquid–glass transition, is piv...
Classifying destructive quantum interference in molecular junctions: Toward molecular quantum rulers
Destructive quantum interference in molecular junctions might be used to build molecular quantum rulers, allowing us to quantify changes in external control parameters electrically. For this reason, i...
AT vs GC binding of protamine-template: A microscopic understanding through molecular dynamics and binding free energies
Protamine, an arginine-rich protein, compacts DNA more tightly than histones in somatic cells, yet its sequence-specific binding remains unclear. Using all-atom MD simulations with an arginine-rich sh...
Characteristic curves of water: A force field assessment
The performance of popular water force fields under extreme conditions was studied using molecular simulations. Brown’s characteristic curves were employed for the assessment. In total, 15 force field...
Many-body perturbation theory with hybrid density functional theory starting points accelerated by adaptively compressed exchange
We report on the use of the adaptively compressed exchange (ACE) operator to accelerate many-body perturbation theory (MBPT) calculations, including G0W0 and the Bethe–Salpeter equation (BSE), for hyb...
Proton tunneling, isotopic effects, and dealkylation reaction in tetra-<i>tert</i>-butyl porphycene: Supersonic jet spectroscopy revisited
Jet-cooled 2,7,12,17-tetra-tert-butylporphycene exhibits a very complicated electronic spectrum, previously interpreted in terms of three different conformers and/or tautomers present in the supersoni...
Optimizing excited states in quantum Monte Carlo: A reassessment of double excitations
Quantum Monte Carlo (QMC) methods have proven to be highly accurate for computing excited states, but the choice of optimization strategies for multiple states remains an active topic of investigation...
The meaning of Li diffusion in cathode materials for the cycling of Li-ion batteries: A case study on LiNi0.33Mn0.33Co0.33O2 thin films
We demonstrate that for polycrystalline LiNi0.33Mn0.33Co0.33O2 c-axis textured thin film cathodes of rechargeable lithium-ion batteries, the kinetics of Li storage and release including maximum specif...
Graph-neural-network predictions of solid-state NMR parameters in silica from spherical tensor decomposition
Nuclear magnetic resonance (NMR) is a powerful spectroscopic technique that is sensitive to the local atomic structure of matter. Computational predictions of NMR parameters can help interpret experim...
Magnetophoresis of weakly magnetic nanoparticle suspension around a wire
We present a combined experimental and numerical investigation into the magnetophoresis behavior of weakly magnetic nanoparticle suspensions in the vicinity of a wire under a non-uniform magnetic fiel...
Distinguishable-particle glassy crystal: The simplest molecular model of glass
The nature of glassy dynamics and the glass transition is a long-standing problem under active debate. In the presence of a structural disorder widely believed to be an essential characteristic of str...
Anomalous thermoresponsive phase behavior in a minimal lattice model mimicking proteins
Proteins are known to phase separate and form biomolecular condensates that play key roles in cellular functions. Therefore, there is now a growing interest in understanding rational design principles...
OLi4H3−: A planar tetracoordinate oxygen cluster with dynamic structural fluxionality
The recently reported series of molecular rotors containing planar hypercoordinate carbons is fascinating; their structural fluxionality is driven by multicenter delocalized bonds, similar to boron-ba...
Bayesian-recovered ultrafast dynamics in solids across four decades of time and energy
Ultrafast spectroscopy is a powerful method to capture excited-state dynamics, as well as a wealth of information about inter- and intra-molecular vibrations on the ground and excited states. In princ...
Phase separation in a binary mixture of sticky spheres
We report an extensive and systematic investigation of the dependence of range of attractive potential on the phase separation of 2D binary systems. Langevin dynamics simulations are carried out for d...
The efficient separation of lithium and sodium ions in aqueous solution through positively charged nanochannels
In this study, we employed molecular dynamics simulations to investigate the Li+/Na+ separation performance of positively charged nanochannels in aqueous solutions. For the first time, we uncover the...
Energy landscape plummeting in variational quantum eigensolver: Subspace optimization, non-iterative corrections, and generator-informed initialization for improved quantum efficiency
Variational Quantum Eigensolver (VQE) faces significant challenges due to hardware noise and the presence of barren plateaus and local traps in the optimization landscape. To mitigate the detrimental...
Evaluating the gradients of localized diabatic state energies and couplings at minimum cost
We calculate the gradients of Boys diabatic state energies and couplings when the electronic vector space is generated by configuration interaction singles. Our approach follows the Lagrangian approac...
A writing protocol with ambiguity resilience in nanoscale systems
Writing is a directional, stochastic process by which an information substrate is constructed. It involves typing characters in a chain one at a time in the presence of memory. Unless editing is possi...
Specialized modification to the G4 composite method for computing formation enthalpies of nitrophenyl and nitrogen-heterocycle organic compounds
We propose modifications to the G4 composite method, which allows us to continue using the method as a black box for computing gas-phase formation enthalpies of closed-shell organic molecules, but wit...
Electron hopping in cryptochrome: Implications for radical pair magnetoreception and the role of the fourth tryptophan
A magnetic compass sense in migratory animals is widely attributed to quantum spin dynamics in radical pairs formed within cryptochrome (Cry) flavoproteins. During Cry photoreduction, electron transfe...