The Journal of Chemical Physics
Articles in this Issue
An efficient hybrid spectral-compact difference scheme for rod–coil diblock copolymers in slit confinement
Self-consistent field theory simulations of rod–coil diblock copolymers in slit confinement present significant numerical challenges due to sharp density gradients near hard walls. To rigorously resol...
Uniaxial order parameters associated with surface SFG spectra. II. Distributions with polar and azimuthal ordering
When a molecule or sub-molecular entity is ordered on a surface in a manner that can be described by a tilt- and azimuthal-angle distribution, the projection of the molecular hyperpolarizability into...
What lies between crystal and randomly packed structures? A general characterization of non-periodic order
In this paper, we address the characterization of the structure of condensed materials, periodic and non-periodic. Carrying out an extensive study of over 7000 different ground-state structures of a 2...
WMS-Rot: From quantum-chemical predictions to rotational spectral assignment and refinement
We present WMS-Rot and its fitting companion WMS-FitRot as an integrated framework for the early stages of rotational spectral analysis, starting from spectroscopic parameters obtained from electronic...
Role of the Casimir force in the capacitive radio frequency microelectromechanical switches
We determine the role of the fluctuation-induced Casimir force acting between a membrane of cylindrical shape and a bottom electrode in microelectromechanical capacitive switches. For this purpose, th...
Operational bounds and diagnostics for coherence in energy transfer
Excitation energy transfer in light-harvesting aggregates is highly efficient, yet whether quantum coherence plays an operational role in transport remains debated. A central challenge is that coheren...
Simulation of homogeneous electrochemical proton-coupled electron transfer using the hybrid-bath hierarchical equations of motion
The dynamics of homogeneous electrochemical proton-coupled electron transfer (PCET) are governed by the complex interactions among the continuous electronic states of the electrode, molecular vibratio...
How to improve the accuracy of semiclassical and quasiclassical dynamics with and without generalized quantum master equations
Semi- and quasi-classical (SC) theories can handle anharmonic interactions and are thus well-suited to predict atomistic quantum dynamics in condensed phases that encode energy and charge transport, s...
Determination of zero-field splitting in magnetically diluted cobalt(II)-based single molecule magnets using circular dichroism Fourier-transform IR spectroscopy
Single-molecule magnets (SMMs) with total electron spin S = 3/2 are promising platforms for optical magnetization control. Their study in such a context is relevant in both magnetically concentrated a...
Molecular dynamics insights into water confined in zeolite-templated carbon nanomaterials
Water confined in zeolite-templated carbons (ZTCs) exhibits properties fundamentally different from those of bulk liquid, with profound implications for energy storage, separation technologies, and ca...
Computational hole mobilities in (pseudo-)amorphous organic semiconductors
The development of novel organic semiconductors with enhanced conducting properties is often hindered by the challenge of accurately describing and modeling charge transport within the (pseudo-)amorph...
Brownian dynamics with soft constraints in soft matter systems
Stiff forces, which bind objects together or otherwise confine motion, are found widely in soft-matter systems—e.g., colloids with short-range attractions, ligand–receptor contacts, particles in optic...
One nitrogen atom as electron source is enough for efficient intermolecular charge transfer in organic cocrystals toward NIR-photothermal conversion
In organic donor–acceptor (D-A) materials, a nitrogen atom can serve as a skeleton electron source to tune the inter-/intra-molecular charge transfer (CT) nature and photophysical/photochemical proper...
Two-dimensional fluorescence spectroscopy with quantum entangled photons: Idler-referenced timing without pump detection
Entangled photons have attracted increasing interest as resources for developing time-resolved spectroscopic techniques. Theoretical studies suggest that their non-classical correlations enable time-r...
Velocity gauge for oscillator strength in ΔSCF theory
Delta self-consistent-field (ΔSCF) theory is widely used for electronic excitation energy calculations. However, calculating the corresponding oscillator strengths is challenging. The corresponding ma...
R-matrix benchmark study of SO2 photoionization dynamics
Sulfur dioxide is a molecule of broad atmospheric and astronomical relevance, playing a central role in greenhouse warming and ozone chemistry. It is widely detected in planetary and interstellar envi...