The Journal of Chemical Physics
Articles in this Issue
Collective excitations in active solids featuring alignment interactions
With increasing emphasis on the study of active solids, the features of these classes of nonequilibrium systems and materials beyond their mere existence shift into focus. One concept of active solids...
Evaluating multi-state free energy profiles from splitting probability
Single molecule experiments monitor the structural transitions of biomolecules under a constant mechanical force to study their fold–unfold transitions. The activation barrier for such transitions is...
The interplay of heterogeneity and product detachment in templated polymer copying
Templated copolymerization, in which information stored in the sequence of a heteropolymer template is copied into another polymer product, is the mechanism behind all known methods of genetic informa...
Joint approximate diagonalization approach to quasiparticle self-consistent <i>GW</i> calculations
We introduce an alternative route to quasiparticle self-consistent GW calculations (qsGW) on the basis of a joint approximate diagonalization of the one-body GW Green’s functions G(εnQP) taken at the...
Bridging scales in chromatin organization: Computational models of loop formation and their implications for genome function
Chromatin loop formation plays a crucial role in 3D genome interactions, with misfolding potentially leading to irregular gene expression and various diseases. While experimental tools such as Hi-C ha...
Prediction of induced fluxes in reverse nonequilibrium molecular dynamics
Reverse nonequilibrium molecular dynamics (RNEMD) simulations impose a flux by swapping the velocities of two particles. This method allows for the calculation of transport coefficients, such as therm...
The first step of cyanine dye self-assembly: Dimerization
Self-assembling amphiphilic cyanine dyes, such as C8S3, are promising candidates for energy storage and optoelectronic applications due to their efficient energy transport properties. C8S3 is known to...
Applicability of the thermodynamic and mechanical route to Young’s equation for rigid and flexible solids: A molecular dynamics simulations study of a Lennard-Jones system model
The wetting properties of a liquid in contact with a solid are commonly described by Young’s equation, which defines the relationship between the angle made by a fluid droplet onto the solid surface a...
Reevaluating infrared spectroscopic signatures of polaron trapping in a chemically doped conducting polymer
Charge conductivity in conducting polymers is typically improved by increasing carrier density via chemical oxidation. However, the resulting electrostatic stabilization of the carriers by the dopant...
Time-resolved vacuum-ultraviolet photoelectron spectroscopy of the Ã1Au state of acetylene
Ultrafast time-resolved photoelectron spectra are reported for the vacuum-ultraviolet (VUV) photoionization of acetylene following excitation to the Ã1Au state via UV absorption at 200 nm. The excita...
Simulation of electron and nuclear spin dynamics in many-spin charge-separated states
This study presents a numerical simulation approach to investigate singlet–triplet interconversion effects in organic materials with rigid molecular structures that facilitate the photogeneration of c...
Developing orbital-dependent corrections for the non-additive kinetic energy in subsystem density functional theory
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on...
Transient 19F photo-CIDNP: A practical tool to distinguish intermediate radical species and determine isotropic hyperfine coupling constants of 19F nuclei
Fluorine-containing flavin derivatives can be used as probes in flavin-binding proteins forming radical pairs to exploit the photo-chemically induced dynamic nuclear polarization (photo-CIDNP) effect....
High temperature melting of dense molecular hydrogen from machine-learning interatomic potentials trained on quantum Monte Carlo
We present results and discuss methods for computing the melting temperature of dense molecular hydrogen using a machine learned model trained on quantum Monte Carlo data. In this newly trained model,...
Combined molecular and spin dynamics simulation of BCC iron with vacancy defects
Utilizing an atomistic computational model, which handles both translational and spin degrees of freedom, combined molecular and spin dynamics simulations have been performed to investigate the effect...
Analytic calculation of transition dipole moment using four-component relativistic equation-of-motion coupled-cluster expectation value approach
We have developed an efficient scheme for the calculation of transition properties within the four-component relativistic equation-of-motion coupled cluster (EOM-CC) method using the expectation value...
Growth of crystalline thin films of picene on semimetallic Bi(111) surface
We report the scanning tunneling microscopy/spectroscopy (STM/STS) studies on structural and electronic properties of picene films grown on the semimetallic Bi(111) substrate held at different tempera...
Study of the electronic structure of NixTiSe2 by EMF method
The electron structure of the NixTiSe2 system has been studied by the electromotive force (EMF) method in Cu|Cu+|NixTiSe2 and Na|Na+|NixTiSe2 electrochemical cells. Two critical transitions have been...
Optimal control design strategies for pulsed dynamic nuclear polarization
We present optimal control methods for the optimization of periodic pulsed dynamic nuclear polarization (DNP) sequences. Specifically, we address the challenge of the optimization of a basic and repea...
Repartitioning the Hamiltonian in many-body second-order Brillouin–Wigner perturbation theory: Uncovering new size-consistent models
Second-order Møller–Plesset perturbation theory is well-known as a computationally inexpensive approach to the electron correlation problem that is size-consistent with a size-consistent reference but...
Inferring interphase chromosomal structure from multiplexed fluorescence <i>in situ</i> hybridization data: A unified picture from human and mouse cells
We analyze multiplexed fluorescence in situ hybridization (m-FISH) data for human and mouse cell lines. The m-FISH technique uses fluorescently-labeled single-stranded probes which hybridize to specif...
Comment on “Long-range asymptotics of exchange energy in the hydrogen molecule” [J. Chem. Phys. 152, 174308 (2020)]
Theoretical design of nanocatalysts based on (Fe2O3)<i>n</i> clusters for hydrogen production from ammonia
The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the artificial force induced reaction method wi...
Influence of counterion substitution on the properties of imidazolium-based ionic liquid clusters
Due to their unique physiochemical properties that may be tailored for specific purposes, ionic liquids (ILs) have been investigated for various applications, including chemical separations, catalysis...
Anisotropic activations controlling doublet–quartet spin conversion of linked chromophore-radical molecular qubits in fluid
Light-energy conversion processes causing alternations in spin multiplicity are attracting attention, but the development of quantum sensing technology applicable to fluid environment such as inside c...