The Journal of Chemical Physics
Articles in this Issue
Onsager’s real cavity model near solid interfaces
We develop an extended Onsager real-cavity framework to describe the Casimir–Polder interaction of small molecules dissolved in dielectric liquids near planar interfaces. By analytically resolving the...
Molecular electron transfer in optical cavities: From excitonic to vibronic polaritons
Strong coupling between molecular excitations and quantized electromagnetic fields in optical cavities provides a powerful means to control the physical and chemical properties of molecular systems. H...
A simple, physically intuitive alternative for fitting temperature-dependent kinetic data
A new “global Arrhenius” approach for fitting temperature-dependent data, inspired by a dynamical Maxwell relation, is introduced as an alternative to the widely used Vogel–Fulcher–Tammann (VFT) and A...
Dataset distillation for machine learning force field in phase transition regime
Machine learning force fields (MLFFs) have emerged as powerful data-driven tools for atomistic simulations, enabling large-scale and complex atomic systems to be simulated with accuracy comparable to...
Modeling the coincident three-ion momentum imaging of diiodomethane photodissociation on reduced-dimensional potential energy surfaces
We present an efficient theoretical model to simulate observables in the time-resolved coincident three-ion Coulomb explosion experiment of diiodomethane. The model employs two degrees of freedom to d...
Geometric diagnostics of scrambling-related sensitivity in a Bohmian preparation space
Out-of-time-ordered correlators (OTOCs) provide algebraic diagnostics of operator growth and scrambling-related sensitivity, while Lagrangian descriptors (LDs) provide trajectory-based geometric diagn...
Thermal conductivity of aligned polymers with kinks
The thermal conductivity of aligned polymer molecules can be exceptionally high along the alignment direction due to energy transport through strong covalent bonds. At the same time, it is highly sens...
State-resolved vibrational dynamics of Ar–Kr+
We report a state-resolved study of ultrafast vibrational dynamics in the singly ionized heteronuclear dimer Ar–Kr using a femtosecond pump–probe reaction microscope. A linearly polarized pump pulse i...
Active Brownian particles in quenched matrices
Active particles convert stored energy into directed motion and can display complex emergent behavior arising from non-equilibrium effects. In many cases, e.g., living cells, the environment is comple...
Elucidating the synergetic interplay between average intermolecular coupling and coupling disorder in short-time exciton transfer
Exciton transport in molecular aggregates is a fundamental process governing the performance of organic optoelectronics and light-harvesting systems. While most theoretical studies have emphasized lon...
Electronic orbital response to static magnetic fields. II. A general theoretical method
As a part of an ongoing project devoted to the development of theoretical foundations and computational methods for treating systems in external electro-magnetic fields, we present a new method here f...
Nonadiabatic dynamics starting from reactant and transition state in luminol chemiluminescence
The role of the starting configurations in nonadiabatic dynamics is investigated, and it is found for the first time that the dissociation times of the surface hopping trajectories initializing with t...
Partial oxidation of methane to methanol is made possible with metal monoxide anions
Previous calculations have shown that certain transition metal monoxide anions have an advantage in catalyzing the partial oxidation of CH4 to CH3OH, viz., MO− + CH4 → M− + CH3OH, because their anioni...
Neural network based molecular structure retrieval from Coulomb explosion imaging data
Determining the structure and following the structural evolution of molecules undergoing chemical reactions is one of the key goals of ultrafast molecular physics and chemistry. Recently, Coulomb expl...
Shadow Hamiltonian in molecular dynamics simulations: Against a possible suggested misuse of its physical meaning
Symplectic integrators are largely employed in MD due to their long-term stability and near conservation of invariants. Their numerical robustness can be rationalized by the existence of a shadow Hami...
Spectral convergence of sum-of-Gaussians tensor neural networks for many-electron Schrödinger equation
An improved version of the sum-of-Gaussians tensor neural network (SOG-TNN) architecture is presented for solving the many-electron Schrödinger equation for one-dimensional soft-Coulomb systems. Model...
Surface and mass fractals in patchy particle aggregation
The fractal study plays an important role in predicting the properties of materials and the underlying growth mechanisms in self-aggregating systems such as colloids and proteins, since such systems f...
Orthogonally constrained CASSCF framework: Newton–Raphson orbital optimization and nuclear gradients
In a recent work [S. Yalouz and V. Robert, J. Chem. Theory Comput. 19, 1381 (2023)], we introduced the foundations of an orthogonally constrained complete active space self-consistent field (OC-CASSCF...
Finite-bath open quantum systems: Exact dynamics
In this study, we introduce a method for deriving exact master equations from the dynamical map for finite open quantum systems coupled to (in)finite reservoirs, using the principle of minimal dissipa...
A reduced-cost third-order algebraic diagrammatic construction method based on state-specific frozen natural orbitals: Application to the electron-attachment problem
We have developed a reduced-cost non-Dyson third-order algebraic diagrammatic construction theory for the electron-attachment problem based on state-specific frozen natural orbitals. Density fitting a...
From Gibbs–Shannon entropy and microscopic reversibility to entropy production, heat, and fluctuation theorems
This work provides a self-contained derivation of several fundamental results in stochastic thermodynamics, including the Jarzynski equality, Crooks fluctuation theorem, and the Clausius inequality. A...