The Journal of Chemical Physics
Articles in this Issue
Canonic hemoglobin–oxygen equilibrium: Reassessing the role of cooperativity
Hemoglobin–oxygen equilibrium is normally studied within the grand-canonical ensemble, which assumes that each hemoglobin molecule is immersed in a reservoir of unbound oxygen molecules in the plasma....
Shape-specific fluctuations of an active colloidal interface
Motivated by a recently synthesizable class of active interfaces formed by linked self-propelled colloids, we investigate the dynamics and fluctuations of a phoretically (chemically) interacting activ...
Photoinduced Penning-type ionization in collisional Rydberg carbon-molecules complexes: Energetic plausibility under interstellar conditions
The energetic plausibility of photoinduced Penning-type ionization in collisional complexes between high-n Rydberg carbon atoms (C*s) and small molecules, such as CO and OH, is assessed. Experimental...
Erratum: “Anomalous propagators and the particle–particle channel: Bethe–Salpeter equation” [J. Chem. Phys. 162, 134105 (2005)]
The key physics of ice premelting
A disordered quasi-liquid layer of water is thought to cover the ice surface, but many issues, such as its onset temperature, its thickness, or its actual relation to bulk liquid water, have been a ma...
PtNiO2: A magnetic Weyl semimetal with large anomalous Hall conductivity
Magnetic Weyl semimetals represent a new class of topological systems housing Weyl fermions as emergent quasiparticles. These materials exhibit exotic electronic transport phenomena, such as the anoma...
Time resolved probing of the ultrafast excited state dynamics of <i>cis</i> , <i>cis</i> -1,3-cyclooctadiene
We compare new time resolved photoelectron spectroscopy (TRPES) measurements of the excited state dynamics of cis,cis-1,3-cyclooctadiene using 196 nm (6.3 eV) pump pulses with recent ultrafast electro...
The effect of light scattering in cavity electrodynamics: Fresnel equations with decoherence
We consider the effect of light decoherence in a Fabry–Perot microcavity. We show that, when present, it may significantly change the linear response to the incident light. The optical properties of t...
The Coulomb singularity corrections in plane-wave electronic structure calculations: Implementation and benchmarking
The Kohn–Sham density functional theory (DFT) is a fundamental tool for investigating the electronic structures of molecules and solids. For periodic systems, the singularity problem does not arise in...
Theoretical investigation of the excited-state dynamics in the CH4 + O(3P) → CH3 + OH reaction
In combustion processes, particularly in systems involving reactive oxygen species (ROS), the role of electronically excited states has become a critical research frontier. This study employs the benc...
Temperature dependence and physical interpretation of the self-continuum absorption of water vapor in the 1.6 <i>μ</i> m window
New measurements of the very weak water vapor self-continuum absorption are reported by cavity ring down spectroscopy (CRDS) in the 1.6 μm window. For 30 selected spectral points ranging between 5702...
Kinetics of bulk crystallization in a supercooled metallic melt: Nucleation stage
This paper presents a model of the overall crystallization of a supercooled melt that correctly takes into account the change in the degree of metastability of the parent phase during nucleation and t...
Janus MoXY (X/Y = S, Se, Te) monolayers for photocatalytic water splitting: Performance investigation and regulation via first-principles and nonadiabatic molecular dynamics
In this study, taking MoXY (X/Y = S, Se, Te) monolayers as an example, we systematically investigate the regulatory role of the polarization induced by elemental variation in the properties of low-dim...
Physical–chemical approach to identify local structural determinants of molecular mechanisms: Case study of antimalarial drug pyronaridine and crystal-growth inhibition
Understanding how specific molecular substructures control chemical behavior is central to rational molecular design and the development of new materials. However, most current predictive models offer...
Engineering the uncontrollable: Steering noisy spin-correlated radical-pairs with coherent and <i>in</i> coherent control
The quantum control of spin-correlated radical pairs may enable the targeted manipulation of magnetic field effects, with potential long-term applications across molecular quantum technologies, from p...
Understanding and optimizing the structure of novel peptide-based ionic liquids: Water as modulating agent
Choline-peptides ([Ch][Pep]) have recently been presented as a means to advance biocompatible ionic liquids (ILs). Although these ILs found their applications in blends with water, the resulting syste...
General framework for quantifying dissipation pathways in open quantum systems. III. Off-diagonal subsystem–bath couplings
This paper extends the previously reported theory of dissipation pathways [C. W. Kim and I. Franco, J. Chem. Phys. 160, 214111 (2024)] to incorporate off-diagonal subsystem–bath coupling, which is oft...
Free-energy reconstruction from stable clusters (FRESC): A new method to evaluate nucleation barriers from simulation
We present a simulation technique to evaluate the most important quantity for nucleation processes: the nucleation barrier, i.e., the free energy of formation of the critical cluster. The method is ba...
Optimizing the sensitivity of the instantaneous entropy of mixing
We present a systematic optimization of a recently presented formulation for the calculation of the configurational entropy of mixing of a molecular liquid. The approach is based on the transformation...
Minimum fragility below individual components in associating acrylic polymer/hindered phenol hybrids: The critical role of their fragility proximity
Achieving a significant reduction in the segmental fragility of a host polymer is critical for optimizing binary blend applications such as pharmaceutical stabilization. However, attaining a fragility...
Adaptive colored-noise thermostats and piston barostats with exact <i>NPT</i> sampling
We introduce two algorithmic components for molecular dynamics that combine rigorous ensemble preservation with practical adaptivity: (i) an adaptive generalized Langevin (AGLE) thermostat based on a...
Origin, evolution, and structure–activity relationship of crucial species toward non-oxidative propane dehydrogenation over metal-exchanged zeolites: Linking computational designs and experimental characterizations
Metal-exchanged zeolites are cost-effective and environmentally friendly catalysts for non-oxidative propane dehydrogenation (PDH), offering high activity, selectivity, and stability. These characteri...