The Journal of Chemical Physics
Articles in this Issue
Electron repulsion integral evaluation over f-type functions on GPUs via OpenMP offloading
Evaluation of electron repulsion integrals over f-type basis functions on graphics processing units (GPUs) in the LibERI library is presented. The GPU architecture is targeted via the OpenMP programmi...
Tensor structure and transport of centrifugal distortion constants: A representation-independent framework connecting spectroscopy and quantum chemistry beyond the linear regime
Centrifugal distortion constants provide a key link between high-resolution rotational spectroscopy and quantum-chemical rovibrational calculations. Within Watson’s Hamiltonian, the underlying structu...
Fluctuation–dissipation framework for size-dependent surface tension
The size-dependent liquid–vapor surface tension controls phase change, wetting, and transport at nanoscales, yet its first curvature correction, the Tolman length, remains difficult to determine. We d...
Interplay of ion availability and mobility in the loss of cation selectivity for CaCl2 in negatively charged nanopores: Molecular dynamics using scaled-charge models
Ion transport through charged nanopores is commonly interpreted in terms of the electrical double layer structure, leading to the expectation of cation-selective conduction in negatively charged pores...
Charge regulation and orientation dictate protein uptake into polyelectrolyte brushes
The phenomenon of charge regulation is of central importance in the interaction of many proteins with soft, electrically charged environments. Here, we used coarse-grained simulations to study the int...
MixPI: Mixed-time slicing path integral software for quantized molecular dynamics simulations
We introduce the MixPI software to implement path integral molecular dynamics (PIMD) simulations for the study of condensed phase systems where nuclear quantum effects (NQEs) are important. In contras...
On the subtleties of cluster construction when defining crystalline nuclei in atomistic simulations
Molecular dynamics is routinely used to investigate crystal nucleation rates via computer simulations. According to classical nucleation theory, the size of the largest cluster should be the best appr...
Improved <i>ab initio</i> molecular dynamics–based vibrational spectroscopy for indirect hard modeling for bulk-phase vibrational spectroscopy using vibrational scaling and sampling diagnostics
Ab initio molecular dynamics (AIMD)-derived vibrational spectra provide a promising route toward calibration-free quantitative spectroscopy when combined with indirect hard modeling (IHM). Reliability...
Highly localized water librational transitions as sensitive far-infrared spectroscopic observables for hydrogen-bonded ether and amine monohydrates
A combined mid-IR and Raman jet investigation of strongly hydrogen-bonded monohydrates of tertiary amines [Lwin et al., Phys. Chem. Chem. Phys. 27, 5808–5820 (2025)] recently reported strong anharmoni...
A CPD-enabled low-scaling environment solver in a coupled cluster based static quantum embedding theory
We incorporate a canonical polyadic decomposition (CPD)-based low-level solver as a means to accelerate the environment-level solver for the recently developed Møller–Plesset Coupled-Cluster (MPCC) em...
Ionic modulation of the charge transfer transitions in host–guest complexes of carbon nanorings and fullerenes
The hoop-shaped π-conjugated cycloparaphenylenes (CPPs), which constitute powerful hosts for complexation with fullerenes, were investigated by time-dependent density functional theory calculations an...
Fluorescence microscopy imaging and molecular dynamics simulation studies on methylamphetamine solvation fluctuation disturbing lipid bilayer integrity and permeability
Methylamphetamine (METH) is a smaller neuronal stimulant molecule with a distinctive dipolar nature. This specific chemical structure enables it to interact and partition into both the hydrophobic and...
CO2 dissociative sticking on Cu(110)
In this work, we perform quasi-classical trajectory calculations using an artificial neural network potential parameterized from ab initio calculations, to investigate the dynamics of CO2 interacting...
Quantum control of isotope-selective rotational contrast for H2O/T2O in the gas phase with nonresonant laser pulses
Isotope-selective rotational control of asymmetric-top molecules is a challenging task owing to their complex rotational dynamics. Here, we extend a simulation framework for isotope-selective rotation...
First-principles computation of electronic circular dichroism spectra of solvated molecules using RISM-SCF-cSED
We propose a practical first-principles protocol for computing electronic circular dichroism (ECD) spectra of chiral molecules in aqueous solution by combining time-dependent density functional theory...
Finite-size effects and energy alignment in molecular XANES under periodic boundary conditions: A systematic comparison of core-hole treatments
X-ray absorption near-edge structure (XANES) provides element-specific insights into local electronic and structural environments, but quantitative interpretation of molecular XANES under periodic bou...
<i>GW</i> -BSE for molecular excited states in REST: State-of-the-art methods, acceleration strategies, and the LAMB approximation
We present a comprehensive implementation of the GW-BSE approach for molecular excited states within the Rust-based electronic structure toolkit. Utilizing the resolution-of-identity approximation and...
Cryogenic photoelectron and photodetachment spectroscopy of complex anions
While supersonic cooling revolutionized spectroscopic studies of neutral molecules, cooling molecular ions remains far more challenging, especially for ions generated from electrospray ionization (ESI...
Velocity formulations for hyper-Rayleigh scattering optical activity spectroscopy: Addressing the origin-dependence problem
The theory of hyper-Rayleigh scattering optical activity (HRS-OA) spectroscopy has previously been described within the length formulation of the pure electric-dipole and mixed (electric-dipole/magnet...
Eliminating delocalization error through localized orbital scaling correction with orbital relaxation from linear response
Despite the great success that Kohn–Sham density functional theory (KS-DFT) has achieved, the delocalization error remains a major challenge for commonly used density functional approximations, result...
Implementation of analytical excited state gradients for open-shell systems in time-dependent density functional theory plus tight binding (TDDFT+TB) method
Excited state potential energy surfaces are essential for understanding molecular behavior in excited states, including electronic transitions, reaction dynamics, and other photochemical and photophys...
Random phase approximation-based local natural orbital coupled cluster theory
Practical applications of fragment embedding and closely related local correlation methods depend critically on a judicious choice of low-level theory to define the local embedding subspace and to acc...
Modeling the flow-driven disassembly and extensional rheology of end-linking telechelic polymers
End-linking telechelic polymers can self-assemble into supramolecular chains that act as high-molecular-weight viscosity modifiers in linear response, but disassemble rather than degrade in nonlinear...
Concurrently coupling particle and continuum simulations to study block copolymer membrane fabrication
We present a concurrent multiscale simulation framework for membrane fabrication from a block copolymer solution via self-assembly and nonsolvent-induced phase separation, combining simulations of a s...
Radial gausslets
Gausslets are one of the few examples of basis sets for electronic structure that allow for two-index/diagonal electron–electron interaction terms. A weakness of gausslets is that, because of their 1D...