The Journal of Chemical Physics
Articles in this Issue
Flocking as a continuous phase transition in self-aligning active crystals
We study a two-dimensional crystal composed of active units governed by self-alignment. This mechanism induces a torque that aligns a particle’s orientation with its velocity and leads to a phase tran...
Exact factorization of unitary transformations with spin-adapted generators
Preserving spin symmetry in variational quantum algorithms is essential for producing physically meaningful electronic wave functions. Implementing spin-adapted transformations on quantum hardware, ho...
Coupled concentration-charge dynamics in 1:1 electrolytes with unequal diffusion coefficients: Local transient response and fluctuations
We investigate the coupled dynamics of concentration and charge in asymmetric 1:1 electrolytes, focusing on the interplay between diffusion asymmetry and external electric fields. Using Brownian dynam...
Transport properties of monodisperse and bidisperse hard-sphere colloidal suspensions from multiparticle collision dynamics simulations
The shear viscosities, long-time self-diffusion coefficients, and sedimentation velocities in monodisperse and bidisperse hard-sphere colloidal suspensions are simulated for volume fractions up to 0.4...
Dynamics and charge transport in PVDF-HFP/protic ionic liquid (PIL) membranes: The effect of PIL concentration
The performance of high-temperature proton exchange membranes is critically determined by the interplay between polymer segmental dynamics and ionic transport. In this work, we investigate how the inc...
A staging Monte Carlo algorithm for sampling off-diagonal density matrix elements via open-chain path integrals
We introduce a computationally simple algorithm for sampling open-chain distributions within the framework of imaginary-time Feynman path integration. The present method is based on the staging algori...
A computational approach for the calculation of two-dimensional infrared spectra: Application to the amide I band
Two-dimensional (2D) vibrational spectroscopy provides a powerful means to probe molecular interactions, structure, and dynamics in condensed phases with high temporal and spectral resolution. Theoret...
Excitation of low-frequency modes and the effects of protein dynamics on spectral densities of bacteriochlorophyll molecules
In the theory of open quantum systems, spectral densities are key quantities for modeling the dynamics and spectroscopic properties of the system under investigation. In the case of light-harvesting c...
Inverted perovskite solar cells with N-type organic small molecule dopant optimization
The interface contact properties, charge recombination behavior, and energy level alignment of inverted perovskite solar cells (PSCs) constitute core bottlenecks that restrict their performance improv...
Simulating non-Markovian open quantum dynamics by exploiting physics-informed neural network
This work integrates the physics-informed neural network (PINN) approach into the neural quantum state framework to simulate open quantum system dynamics and to circumvent the computationally expensiv...
Evaluating the role of anion structure in the physisorption contribution to CO2 solvation in [BMIm]-based systems: A molecular dynamics study
The urgent need for sustainable carbon capture has established imidazolium-based ionic liquids (ILs) as revolutionary solvents. However, the specific role of physisorption in their capture mechanisms...
Designing quantum chemistry algorithms with just-in-time compilation
We introduce just-in-time (JIT) compilation to the integral kernels for Gaussian-type orbitals to enhance the efficiency of electron repulsion integral computations. For Coulomb and exchange (JK) matr...
The influence of a type I antifreeze protein and its mutants on methane hydrate adsorption-inhibition: A molecular dynamics simulation study
The formation of methane hydrates in oil and gas pipelines poses significant challenges to flow assurance, driving the urgent need for efficient and environmentally friendly kinetic hydrate inhibitors...
A scalable diagonalization framework for tensor-product bitstring selected configuration interaction
Selected configuration interaction (SCI) methods are effective for treating strongly correlated electronic systems, yet their scalability has long been limited by implementations that replicate the co...
Guest Editorial: David Jonas Festschrift
The David Jonas Festschrift is a collection of 67 contributions that cover the latest developments and applications in multidimensional and ultrafast spectroscopies, spanning a wide range of topics. T...
Atomic-scale structural inversion of interfacial water from atomic force microscopy
The atomic-scale structure of interfacial water plays a central role in electrochemistry, catalysis, friction, and biological engineering. Although atomic force microscopy (AFM) provides high spatial...