The Journal of Chemical Physics
Articles in this Issue
Erratum: “Thermal and chemical control of emission and excited-state dynamics in non-(TMS)3P-derived InP quantum dots” [J. Chem. Phys. 164, 144702 (2026)]
Semiflexible ring polymers on active motor beds: Nonequilibrium dynamics and conformations
A semiflexible ring polymer on a motor-protein bed exhibits activity- and processivity-dependent rotational and conformational dynamics that are not captured by linear-chain behavior. Using coarse-gra...
Extended Lagrangian molecular dynamics on vibronic surfaces in the nuclear–electronic orbital framework
Proton transfer is central to many processes of chemical interest. The simulation of proton transfer dynamics requires the inclusion of nuclear quantum effects, such as zero-point energy, nuclear delo...
Inverse design and discovery of high entropy alloy catalysts for efficient oxygen evolution reaction
High-entropy alloys (HEAs) consisting of earth-abundant elements can serve as replacement for expensive, industrial grade catalysts, such as iridium dioxide IrO2, for oxygen evolution reactions (OERs)...
Erratum: “Anisotropic coarse-grain Monte Carlo simulations of lysozyme, lactoferrin, and NISTmAb by precomputing atomistic models” [J. Chem. Phys. 161, 094113 (2024)]
A theoretical study of molecular positron binding based on a correlation–polarization potential approach combined with position-dependent dielectric density functional theory
We present an improved density functional theory with a correlation–polarization potential (DFT-CPP) for investigating positron binding in molecules. In the original DFT-CPP approach, the polarization...
Molecular origins of the pressure and temperature dependences of fluid viscosity and the glass transition
This work examines the origin of the curious variation in the pressure activation volume with increasing pressure, where it initially decreases to a minimum before rising again. It has been shown that...
Experimental absolute cross sections for the reaction of isobutane [CH(CH3)3] with [CH2O]•+ isomers
Isomers frequently exhibit different physical and chemical properties, which can make accurate modeling of their reactivity highly challenging but can also be exploited as a method for isomer identifi...
Quantum sensing with triplet pair states: A theoretical study
Molecular quantum sensors represent a promising frontier for the detection of nuclear magnetic resonance signals and alternating current magnetic fields at the nanoscale, potentially reaching single-p...