The Journal of Chemical Physics
Articles in this Issue
Efficient exploration of reaction pathways using reaction databases and active learning
The fast and accurate simulation of chemical reactions is a major goal of computational chemistry. Recently, the pursuit of this goal has been aided by machine learning interatomic potentials (MLIPs),...
Structural effects of the insertion of large rings in two-dimensional networks
The structural effect of inserting large central rings into a two-dimensional network of three-coordinate nodes is investigated using a ring-growth Monte Carlo procedure. The size of the central ring...
Laser spectroscopic study of the electronic states of palladium monoxide (PdO)
Among the group 10 transition metal monoxides, only the palladium monoxide (PdO) radical has hitherto eluded detection in optical spectra. In this study, we report the first optical spectra of the gas...
Ultrafast fragmentation dynamics of carbon dioxide trication induced by an intense laser field: Transient deformation route vs direct Coulomb repulsion
We present a combined experimental and theoretical study of the detailed fragmentation process of CO23+→ CO2+ + O+ induced by an intense laser field. Through multicoincidence fragment measurements tog...
Gas-phase reactivity of protonated oxazolone: Chemical dynamics simulations and graph theory-based analysis reveal the importance of ion–molecule complexes
This study delves into the fragmentation mechanisms of the oxazolone form (OXA) of protonated cyclo-di-glycine using chemical dynamics simulations at multiple internal energies. While we focus our in-...
Correlation between entropy fluctuations and the dielectric relaxation of glass-forming systems: The central role of dipolar–dipolar cross correlations
The premise that the dielectric α relaxation has a one-to-one correspondence with entropy fluctuations in equilibrium near the glass transition was experimentally verified in a systematic and quantita...
Pressure-induced structural and dielectric changes in liquid water at room temperature
Understanding the pressure-dependent dielectric properties of water is crucial for a wide range of scientific and practical applications. In this study, we employ a deep neural network trained on dens...
Transition path and interface sampling of stochastic Schrödinger dynamics
We study rare transitions in Markovian open quantum systems driven with Gaussian noise, applying transition path and interface sampling methods to trajectories generated by stochastic Schrödinger dyna...
Exploring combined spin-labeling approach for structural studies of mRNA in the human ribosome
In this study, we investigated the structural variability of mRNA in the human ribosome by comparing two spin-labeling strategies: one involving an mRNA analog bearing two spin labels attached to the...
A comparison of probabilistic generative frameworks for molecular simulations
Generative artificial intelligence is now a widely used tool in molecular science. Despite the popularity of probabilistic generative models, numerical experiments benchmarking their performance on mo...
What have the XH4+ (X = C, Si, Ge) ions in common? An updated summary
A high level quantum mechanical study has been performed to explore the structural rearrangement and relative stability of the XH4+ (X = C, Si, Ge) radical cations at their X̃2T2 ground electronic sta...
Adaptive-precision potentials for large-scale atomistic simulations
Large-scale atomistic simulations rely on interatomic potentials, providing an efficient representation of atomic energies and forces. Modern machine-learning (ML) potentials provide the most precise...
Molecular structures with spectroscopic accuracy at DFT cost by the templating synthon approach and the PCS141 database
The computation of accurate geometric parameters at density functional theory cost for large molecules in the gas phase is addressed through a novel strategy that combines quantum chemical models with...
How the choice of exchange–correlation functional affects DFT-based simulations of the hydrated electron
Hydrated electrons are anionic species that are formed when an excess electron is introduced into liquid water. Building an understanding of how hydrated electrons behave in solution has been a long-s...
Emergent marginality in frustrated multistable networks
We study disordered networks of coupled bistable elastic elements, representing a coarse-grained view of amorphous solids. We find that such networks self-organize to a marginally stable state, in whi...
Perturbation of water–ethanol solvent structural relaxation by a bis-urea supramolecular gel and paracetamol
Understanding structural dynamics on the picosecond/nanometer scale in complex fluids is crucial for advancing various fields, from material chemistry to drug delivery. We employ polarized quasi-elast...
Effect of structural bending on the photophysical properties of perylene bisimide
The effect of nonplanarity on the electronic properties of π-systems has been difficult to study systematically because of the limited availability of suitable model compounds. Our group recently synt...
SHARC-VQE: Simplified Hamiltonian approach with refinement and correction enabled variational quantum eigensolver for molecular simulation
Quantum computing is finding increasingly more applications in quantum chemistry, particularly to simulate electronic structure and molecular properties of simple systems. The transformation of a mole...
The synergy between compartmentalization and motorization in chromatin architecture
High-resolution techniques capable of manipulating from single molecules to millions of cells are combined with three-dimensional modeling followed by simulation to comprehend the specific aspects of...
Hydrogen-bond induced non-linear size dependence of lysozyme under the influence of aqueous glyceline
Natural deep eutectic solvents (NADESs) are environmentally friendly green solvents and hold great promise in the pharmaceutical industry. The secondary structure of a protein, lysozyme, follows a non...
Mid-infrared strong nonreciprocal thermal radiation with extremely small applied magnetic field
The ability to break the reciprocity between absorbance and emittance provides new ideas to develop advanced light harvesting devices and thermal management. However, the existing designs with magneti...
Unraveling internal friction in a coarse-grained protein model
Understanding the dynamic behavior of complex biomolecules requires simplified models that not only make computations feasible but also reveal fundamental mechanisms. Coarse-graining (CG) achieves thi...
The many faces of vibrational energy relaxation in N2(<i>v</i>) + O(1D) collisions: Dynamics on 1Π and 1Δ potential energy surfaces
Complete datasets of rate coefficients for the vibrational quenching of molecular nitrogen by collision with electronically excited atomic oxygen O(1D) over a wide temperature range are calculated for...
Pareto-based optimization of sparse dynamical systems
Sparse data-driven approaches enable the approximation of governing laws of physical processes with parsimonious equations. While significant effort has been made in this field over the last decade, d...
The puzzling structure and bonding of the methanol radical cation
Electron spin resonance indicates that the unpaired electron in the methanol radical cation is delocalized, however, the molecular geometry has not been experimentally resolved. In this work, high lev...