The Journal of Chemical Physics
Articles in this Issue
Escape rate of a charge carrier from a semiconducting polymer chain
Charge carriers in amorphous semiconducting polymers diffuse rapidly along the polymer chains, hopping less frequently to neighboring chains. The escape time required on average to hop to a neighborin...
Cotunneling assisted nonequilibrium thermodynamics of a photosynthetic junction
We theoretically investigate a photosystem II-based reaction center modeled as a nonequilibrium quantum junction. We specifically focus on the electron–electron interactions that enable cotunneling ev...
Charge transfer at air–water interfaces: A machine learning potential-based molecular dynamics study
Water at interfaces plays a crucial role in many natural processes and industrial applications. However, the relationship between water’s hydrogen bonding and charge transfer characteristics at these...
Driven polymer translocation through a nanopore from a confining channel
We consider the dynamics of pore-driven polymer translocation through a nanopore to a two-dimensional semi-infinite space when the chain is initially confined and equilibrated in a narrow channel. To...
Rational design of dual-atom δ5-borophene catalysts for nitrogen reduction reaction via density functional theory and machine learning
Electrocatalytic nitrogen reduction reaction (NRR) for synthesizing ammonia (NH3) is a promising strategy for sustainable NH3 production. Identifying appropriate NRR electrocatalysts is crucial for en...
Effect of electron–phonon interaction on thermoelectric properties of a DNA molecule
We investigate the thermoelectric properties of a DNA molecule situated between semi-infinite contacts, taking into account the effects of decoherence. To represent the DNA molecule, we use two models...
Wavefunction-based simulations of 2D electronic spectroscopy of conjugated polymers: Signatures of exciton transport and coherent vibronic dynamics at finite temperature
Spectroscopic signatures of exciton transport and vibronic coupling in two-dimensional electronic spectroscopy (2DES) are studied for an oligothiophene chain as a minimal model for intra-chain exciton...
Self-alignment and anti-self-alignment suppress motility-induced phase separation in active systems
In this article, we investigate the impact of self-alignment and anti-self-alignment on collective phenomena in dense active matter. These mechanisms correspond to effective torques that align or anti...
Predicting the morphology of cobalt, copper, and ruthenium on TaN for interconnect metal deposition
Downscaling of metal interconnects has become a bottleneck in the back-end-of-line processing of CMOS semiconductor devices. The conductivity of the commonly used Cu metal drastically reduces at nanos...
Machine learning meets su(n) Lie algebra: Enhancing quantum dynamics learning with exact trace conservation
Machine learning has emerged as a promising tool for simulating quantum dissipative dynamics. However, existing methods often struggle to enforce key physical constraints, such as trace conservation,...
Electronic structure theory with molecular point group symmetries on quantum annealers
Quantum computation has the potential to revolutionize quantum chemistry through major speedups in computation times and an exponential reduction in computational resources. Here, we combine the symme...
Extending the information-theoretic approach from the (one) electron density to the pair density
Within the framework of chemical reactivity theory, information-theoretic descriptors have predominantly focused on global and local measures, while nonlocal descriptors beyond Shannon entropy remain...
The nature of water interactions and the molecular signatures of hydrophobicity
Despite being of utmost relevance in central fields ranging from biophysics to self-assembly processes in materials science, we still lack a precise comprehensive definition of hydrophobicity to repla...
Translational diffusion in supercooled water at and near the glass transition temperature—136 K
The properties of amorphous solid water at and near the calorimetric glass transition temperature, Tg, of 136 K have been debated for years. One hypothesis is that water turns into a “true” liquid at...
Symmetry breaking as predicted by a phase space Hamiltonian with a spin Coriolis potential
We perform electronic structure calculations for a set of molecules with degenerate spin-dependent ground states (CH23, CH3•2, O23) going beyond the Born–Oppenheimer approximation and accounting for n...
Towards a robust approach to infer causality from molecular dynamics simulations
The ability to distinguish between correlation and causation of variables in molecular systems remains an interesting and open area of investigation. In this work, we probe causality in a molecular sy...
Water tree damage self-healing properties of plasma modified tri-layer shell-nucleated microcapsules/cross-linked polyethylene composites
This paper proposes a self-repairing material for cross-linked polyethylene (XLPE) based on a microcapsule system to solve the problem of insulation degradation caused by water tree aging. The microca...
Viscosity of polymer melts using non-affine theory based on vibrational modes
Viscosity, a fundamental transport and rheological property of liquids, quantifies the resistance to relative motion between molecular layers and plays a critical role in understanding material behavi...
Wavepacket and reduced-density approaches for high-dimensional quantum dynamics: Application to the nonlinear spectroscopy of asymmetrical light-harvesting building blocks
Excitation-energy transfer (EET) and relaxation in an optically excited building block of poly(phenylene ethynylene) (PPE) dendrimers are simulated using wavepackets with the multilayer multiconfigura...
Assisting calculation of vibrational circular dichroism spectra by molecular tailoring approach
Theoretical investigation of the vibrational circular dichroism (VCD) spectrum requires computationally demanding construction of Hessian matrix elements along with atomic polar- and atomic axial-tens...
Unraveling electronic structure and aromaticity differences in cyclo[12]carbon (C12), B4C4N4, and B6N6 isoelectronic ring molecules
Cyclo[12]carbon (C12) is the smallest recently synthesized carbon ring molecule that conforms to Hückel anti-aromaticity. Unraveling the electronic structure and aromaticity differences between C12 an...
Role of molecular structure in defining the dynamical landscape of deep eutectic solvents
The molecular dynamics of deep eutectic solvents (DESs) are highly complex, characterized by pronounced spatial and temporal heterogeneity. Understanding these dynamics is crucial for tailoring transp...
A simulation study on Raman cross sections of OH and OD stretches in isotopically pure and diluted liquid water
The Raman scattering activity spectra of isotopically pure and diluted liquid water are theoretically calculated to examine the mole-fraction dependence of the OH- and OD-stretch cross sections. This...
Motors based on photo-magnetic materials
Absorption of light by a substance does not change its magnetic properties. However, if redox reactions occur on the surface of a material when irradiated with light and a current loop is formed, it t...