The Journal of Chemical Physics
Articles in this Issue
Motional narrowing of spin relaxation in 2D perovskites by correlated exciton fluctuations
Two-dimensional organic–inorganic hybrid perovskite (2D-OIHP) quantum wells exhibit a triplet of bright exciton fine structure states near the band edge, enabling the generation of transient macroscop...
Representing spherical tensors with scalar-based machine-learning models
Rotational symmetry plays a central role in physics, providing an elegant framework to describe how the properties of 3D objects—from atoms to the macroscopic scale—transform under the action of rigid...
Exploring potential reactivity by optical polarization dependent coherent vibrational spectroscopy
Identifying reaction coordinates is a central challenge across all fields of chemistry. While the advancement of femtosecond spectroscopic techniques has enabled direct identification of reaction coor...
Composition-dependent atomic transport properties of liquid Ti–Al alloys: Correlation between local structure and dynamic behavior
This study investigates the composition-dependent atomic transport properties and structural characteristics of liquid Ti–Al alloys across the entire composition range using ab initio molecular dynami...
A density-functional theory study of vapor, liquid, and mesophases in a symmetric, hard-sphere mixture with cross attraction at non-equimolar concentrations
We investigate the phase diagram of a model hard-sphere mixture consisting of two species of equal diameter, featuring a square-well cross attraction. The study is carried out using density-functional...
Efficient evaluation of spin–orbit couplings in single-molecule magnets using DMRG within the DMET framework
The accurate characterization of complex electronic structures in single-molecule magnets (SMMs) is crucial for guiding their rational design. However, conventional multireference wavefunction theory...
Imaging transient molecular configurations in UV-excited diiodomethane
Femtosecond structural dynamics of diiodomethane (CH2I2) triggered by ultraviolet (UV) photoabsorption at 290 and 330 nm are studied using time-resolved coincident Coulomb explosion imaging driven by...
Multi-scale study of cobalt adsorption on TiO2 anatase (101): From DFT to force-field parameterization
Understanding metal–support interactions (MSI) is critical for designing stable and efficient catalysts, such as cobalt catalysts on TiO2, commonly employed in Fischer–Tropsch synthesis. This study in...
QM/MM study of cytochrome P450 TxtE catalysis: Substrate reorganization enables selective aromatic nitration
Cytochrome P450 enzymes are heme-dependent catalysts found in all forms of life (plants, bacteria, and mammals), playing pivotal roles in the transformation of both endogenous and exogenous molecules....
MuAPBEK: An improved analytical kinetic energy density functional for quantum chemistry
Orbital-free density functional theory (OFDFT) enables full quantum-mechanical simulations based solely on electron densities but is limited by the lack of accurate kinetic-energy functionals. We impr...
A kinetic model to simulate charge flow through an electro-chemical half-cell
A kinetic model of the electron transfer at the electrode/electrolyte interface is developed, implemented in a Monte Carlo framework, and applied to simulate this process in idealized systems consisti...
Computing excited eigenstates using inexact Lanczos methods and tree tensor network states
To understand the dynamics of quantum many-body systems, it is essential to study excited eigenstates. While tensor network states have become a standard tool for computing ground states in computatio...
Interlayer multi-level orbital coupling in 2D materials: Beyond the two-level paradigm
The interlayer orbital interaction (IOI) of two-dimensional (2D) materials and their heterostructures triggers diverse property modifications, driving advancements in interlayer engineering. Previous...
Packing and ejection of a semiflexible polymer in a capsid: Effect of helicity
The translocation of semiflexible polymers into confined geometries is central to many biological processes, including viral genome packaging. Understanding how helicity influences these processes off...
High-harmonic generation under electronic strong coupling: A time-dependent combined quantum electrodynamics/quantum chemistry study
The creation of light–matter hybrid states, polaritons, in a cavity offers new intriguing opportunities to manipulate the electronic structure and electron dynamics of atoms and molecules. Here, we in...
When dephasing fails: Thermodynamic consequences of decoherence models in quantum transport
Understanding how decoherence influences heat and information flow is essential for realizing the promise of quantum technologies. Two widely used models for incorporating decoherence in quantum trans...
When does a nanoparticle become a cluster?
We identify physical criteria to differentiate the behavior of aggregates having a number of atoms N < 104, classifying them as nanoparticles or clusters. This is achieved by investigating fini...
Machine learning many-body potentials for charged colloids in primitive 1:1 electrolytes
Effective interactions between charged particles dispersed in an electrolyte are most commonly modeled using the Derjaguin–Landau–Verwey–Overbeek potential, where the ions in the suspension are coarse...
Quantitative structure–spectrum relationship in uranyl complexes: Density functional theory and Raman insights into sodium ions-modulated coordination evolution
Uranium extraction from seawater is a promising strategy to address terrestrial uranium depletion. However, the complex marine environment induces diverse uranium speciation and coordination structure...
Alchemical diastereomers from antisymmetric alchemical perturbations
The energy difference between two iso-electronic systems can be approximated by the first order Hellmann–Feynman derivative with respect to the linear alchemical coupling parameter, evaluated using th...
Enhancement of nuclear spin transitions as a resonance effect of isotope substitution
Mixing of different components of the total nuclear spin in the rovibrational states of isolated molecules is extremely weak. It has only been observed in hyperfine spectra for few systems, including...
Implementing advanced trial wave functions in fermion quantum Monte Carlo via stochastic sampling
We introduce an efficient approach to implement correlated many-body trial wave functions in auxiliary-field quantum Monte Carlo (AFQMC). To control the sign/phase problem in AFQMC, a constraint is de...
Photophysical properties of perylenebisimide derivatives studied by time-resolved transient optical and electron paramagnetic resonance spectroscopy
We studied the intersystem crossing (ISC) of the neutral, monoanionic, and dianionic forms of two perylenebisimide PBI derivatives with twisted π-conjugation framework in the molecular structure: one...
Structural evolution and superionic state of MnOOH under high-pressure and high-temperature
Hydrous minerals are essential for elucidating the mechanisms and forms of water storage in the Earth’s deep interior. Using crystal structure prediction and first-principles calculations, we identify...
From DFT to compact non-local model: Accurate and efficient Hückel-based simulation of molecular electronic devices
The implementation of simple models similar to those used in semiconductor chip design can accelerate progress in molecular electronics. To elaborate a model of such type, we perform ab initio calcula...