The Journal of Chemical Physics
Articles in this Issue
Machine learning of electronic structure and atomistic properties from the external potential
Electronic structure calculations remain a major bottleneck in atomistic simulations and, not surprisingly, have attracted significant attention in machine learning (ML). Most existing approaches lear...
Auger spectra of thiouracils: Three molecules and four edges
This study presents a comprehensive investigation of the Auger spectra of three thionated uracils using a combination of theory and experiment. Non-resonant Auger spectra measured at the K-edges of ca...
Quantum machine learning for predicting properties of van der Waals bilayers
Layering two-dimensional (2D) materials into van der Waals bilayers provides an effective method to achieve innovative quantum states and tunable electronic properties. Exploring the extensive configu...
Element-specific dynamical decoupling and local structural ordering in liquid NiCoCr medium-entropy alloy
The Stokes–Einstein relation (SER) links diffusion and viscosity, but its applicability is challenged in systems with complex structure and chemical properties. Medium-entropy alloys (MEAs), with thei...
Electrowetting on thick substrates: A modified Young–Lippmann equation
Electrowetting is a versatile technique for controlling the apparent contact angle of drops on thin insulating films through an externally applied potential. In the light of slide electrification—the...
Coupled-cluster theory for positron binding in anions and polyatomic molecules
We present the positron coupled cluster singles and doubles (POS-CCSD) method to calculate positron binding energies in molecules. This framework treats electrons and positrons on an equal footing and...
Local thermal probe in a model molecular chain: A dissipaton-based approach
We study a system consisting of an infinite one-dimensional model molecular chain locally coupled to a probe. Starting from the Hamiltonian of the chain–probe composite and the corresponding spectral...
Surrogate functionals for machine-learned orbital-free density functional theory
We introduce surrogate functionals: machine-learned energy functionals for orbital-free density functional theory (OF-DFT) which are defined not by universal fidelity to a physical reference, but mere...
Decoding vibrational energy transfer in CO–O2 collisions: Vibrational state-to-state rate coefficient datasets on a new potential energy surface
Energy exchanges in collisions between carbon monoxide (CO) and molecular oxygen (O2) are investigated in this paper, and comprehensive datasets of state-to-state rate coefficients for vibration-to-vi...
Single chain expulsion from diblock copolymer micelles with dense corona
We use self-consistent field theory to investigate the free energy landscape for single-chain expulsion from a diblock copolymer micelle with a dense corona. Using the distance from the micelle center...
Non-equilibrium conformations of dilute star polymers in shear flow
Polymer topology influences the structural and dynamic behavior of macromolecules, particularly under non-equilibrium conditions such as shear flow. As a result, conventional Gaussian chain models fai...
A sensitive method for determining dehydrogenation probabilities at a metal surface
We report a sensitive new approach for tracking surface hydrogen coverage using the novel high-repetition rate implementation of velocity-resolved kinetics in an investigation of methanol-d4 dehydroge...
Tree tensor networks methods for efficient calculation of molecular vibrational spectra
We develop and employ general tree tensor networks to compute the vibrational spectra for two model systems: a set of 64-dimensional coupled oscillators and acetonitrile. We explore various tree archi...
Interpretation of permittivity values in vapor deposited thin films of organic glasses
Permittivity values of thin glassy films obtained by physical vapor deposition onto interdigitated electrode cells have been reported to increase considerably after annealing the sample above its glas...
From full dynamic to pure static: A family of <i>GW</i> -based approximations
We introduce a systematic hierarchy of one-body Green’s function methods derived from the GW approximation, constructed by progressively reducing the dynamical content of the self-energy. Starting fro...
(SOS1-)PBE-DH-INVEST double hybrid functionals for INVEST systems: Validation for azaphenalene compounds
INVEST systems (INVErted Singlet–Triplet excited-state energies) have attracted increasing interest due to their potential relevance in organic light-emitting diodes and photocatalytic applications. H...
Effect of pre-shear and dispersity on crystallization of a model polymer with soft pair interactions using molecular dynamics simulations
Polymer crystallization is a process of great interest in both fundamental theory and industrial settings, particularly in polymer processing and applications involving semi-crystalline materials. The...
Tribological universality in compressed polymer brushes
Compressed polymer brushes exhibit mutual interpenetration that is linked to the tribological properties of brush-coated surfaces. Interpenetration is quantified by the overlap function, defined as th...
On the role of symmetry in quenching OH tunneling in 2,6-dimethylphenol
We model the spectroscopy of the two methyl torsional degrees of freedom coupled to the OH torsional motion in 2,6-dimethylphenol. Recent gas-phase rotational transitions [Welsh et al., J. Phys. Chem....
Extraction of slip velocity in NEMD Couette flow systems using frictional dissipation
Velocity slip at the solid–fluid (SF) interface plays a key role in fluid transport at the nanoscale, and the SF friction coefficient has been extensively studied because it indicates the degree of sl...
Efficient grand canonical global optimization with on-the-fly-trained machine-learning interatomic potentials
The characterization of nanostructured materials under reactive environments is challenging due to the complexity of the structural motifs involved and their chemical transformations. Global optimizat...
Three-slab model for the dielectric permittivity of a lipid bilayer
A model for the tensorial dielectric permittivity of phospholipid membranes is presented here. The four-nanometer-thick membrane is treated as a composite made up of three dielectric slabs: one for ea...
Vibrational carbon character analysis of astronomical PAHs
Emission features of astronomical spectra typically attributed to aromatic and aliphatic portions of polycyclic aromatic hydrocarbons (PAHs) should not be so clearly binned as previously ascribed. Vib...
Assessing the influence of <i>d</i> -orbital radius on formation of localized photogenerated states in corundum metal oxides
Photogenerated polarons are fundamental to the photophysics of transition metal oxide semiconductors. It is, therefore, imperative to understand the mechanisms by which polarons form upon photoexcitat...
Quantum kernel-based delta (Δ)-learning for correcting a semiempirical method in the prediction of reaction barrier heights
A quantum machine learning based Δ-learning framework is presented for the prediction of reaction barrier heights of organic molecules. Corrections learned by quantum kernel-based models are applied t...