The Journal of Chemical Physics
Articles in this Issue
Polymorph selection in charged colloids in the second nucleation step
We study polymorph selection in a model of charged colloids, with a focus on the higher-order structure prior to and during nucleation. Specifically, we carry out molecular dynamics simulations of a r...
Path-integral calculation of the second and third density virial coefficients of 4He
We present a comprehensive study of the second and third density virial coefficients, B(T) and C(T), of 4He across an extended temperature range from 1 K to 10 000 K, utilizing the path-integral Monte...
Electron transfer in confined electromagnetic fields: A unified Fermi’s golden rule rate theory and extension to lossy cavities
With the rapid development of nanophotonics and cavity quantum electrodynamics, there has been growing interest in how confined electromagnetic fields modify fundamental molecular processes such as el...
Effect of polyelectrolyte mixing ratio and hydrophobic interactions on dynamics of (HM-)PDMAEMA/PEO-PMAA complexes
The complexation of oppositely charged polyelectrolytes leads to Polyelectrolyte Complexes (PECs). PECs can exist in many different states, depending on the architecture of the polymers and the enviro...
Definitions of atoms in molecules with the modified Dirac equations
In this work, we present calculations of the basins and electronic population at the relativistic level, with expressions derived from a total Lagrangian density associated with the modified Dirac Ham...
Open quantum–classical systems: A hybrid MASH master equation
We propose a method that combines the quantum–classical mapping approach to surface hopping with the dissipative quantum dynamics of the Lindblad master equation. Like conventional surface-hopping met...
Nonadiabatic H-atom scattering channels on Ge(111) elucidated by the hierarchical equations of motion
Atomic and molecular scattering at semiconductor interfaces plays a central role in surface chemistry and catalysis, yet predictive simulations remain challenging due to strong nonadiabatic effects, c...
The weakly bound CO molecule adsorbed on the low-index CeO2 surfaces: A case for a CCSD(T) benchmark study using an embedded-cluster model
The binding energy and the vibrational stretching frequency of the probe molecule CO adsorbed on the low-index CeO2 surfaces [(100), (110), and (111)] were benchmarked using the coupled-cluster single...
GPU-accelerated continuum dynamics of block copolymer blends and solutions
We present an open-source, graphics processing unit (GPU)-accelerated software implementation of the Uneyama–Doi model (UDM) for studying the collective dynamics of block copolymer blends and solution...
A Haldane–Anderson Hamiltonian model for hyperthermal hydrogen scattering from a semiconductor surface
Collisions of atoms and molecules with metal surfaces create electronic excitations in the metal, leading to nonadiabatic energy dissipation, inelastic scattering, and sticking. Mixed quantum-classica...
A study on cross peaks in two-dimensional optical spectroscopy: Quantum cross-correlation functions and interplay with excitonic coupling
We present a comprehensive theoretical framework for simulating the two-dimensional (2D) optical spectra of molecular systems with complex-valued quantum frequency fluctuation cross-correlation functi...
Microscopic elasticity from MD. I. Bulk solid and fluid systems
Computational modeling, such as molecular dynamics and Monte Carlo simulations, can be used to estimate the elastic properties of materials through various stress and strain relationships. Here, we de...
Microscopic elasticity from MD. II. Liquid interfaces and lipid membranes
Lipid membranes not only play critical roles in many cellular functions but are also unique in that they have properties of both fluid and elastic materials. While 2D elasticity theories, such as Canh...
Comparison between explicit and implicit discretization strategies for a dissipative thermal environment
We investigate strategies for simulating open quantum systems coupled to dissipative baths by comparing explicit wave function-based discretization [via multi-layer multi-configuration time-dependent...
Faradaic and capacitive charging of an electrolyte-filled pore in response to a small applied potential
Electrochemical devices often charge both through Faradaic reactions and electric double layer formation. Here, we study these coupled processes in a model system of a long electrolyte-filled pore sub...
Rethinking the evidence for a liquid–liquid transition in water: What decompression experiments reveal
The possibility of a liquid–liquid transition (LLT) in supercooled water has sparked decades of debate. Recent pump–probe experiments interpret two peaks in the structure factor S(q) during and after...
The application of a fluctuating charge model for boron nitride networks
A fluctuating charge model (FCM) is developed to consider two-dimensional networks of boron nitride. In the FCM, the charge on each atom site is controlled by parameters linked to the atom’s electrone...
Hybrid Monte Carlo metadynamics (hybridMC-MetaD)
We propose the powerful integration of the Hybrid Monte Carlo (hybridMC) algorithm and well-tempered metadynamics. This new algorithm, hybridMC-MetaD, enhances the flexibility and applicability of met...
Accurate learning of long-range interatomic potentials by coupling Cartesian atomic cluster expansion and sum-of-Gaussians neural networks
Accurately capturing long-range interactions is critical for molecular dynamics simulations based on machine learning interatomic potentials. We recently proposed the sum-of-Gaussians neural network (...
Observation of terahertz transitions in iron–molybdenum cofactor from nitrogenase via multiple spectroscopies
Inelastic x-ray scattering spectroscopy (IXS) is a modern synchrotron based vibrational spectroscopy, which measures transitions in the terahertz vibrations. This paper presents the first IXS on a met...
Component-resolved dynamics of glass-forming dipeptide–water-mixtures
We combine differential scanning calorimetry, broadband dielectric spectroscopy, and 1H and 2H nuclear magnetic resonance (NMR) for component-selective studies of molecular reorientation and diffusion...
Gauge-invariant long-wavelength TDDFT without empty states: From polarizability to Kubo conductivity across heterogeneous materials
Electromagnetic response is commonly computed in two languages: length-gauge molecular polarizabilities and velocity-gauge (Kubo) conductivities for periodic solids. We introduce a compact, gauge-inva...
A four-component relativistic perspective on an <i>E</i> ⊗ <i>e</i> Jahn–Teller model
Most advances in electronic spin-dependent non-adiabatic dynamics focus on refining the underlying dynamics methods. In contrast, this work considers an improved description of spin–orbit coupling by...
Universality classes of Anderson localization transitions in disordered three-dimensional non-Hermitian systems with exceptional points
We conduct a numerical study of wave localization in disordered three-dimensional non-Hermitian systems featuring exceptional points. The energy spectrum of a disordered non-Hermitian Hamiltonian, exh...
Vibrational state control of HPCO photodissociation in the S1 band
Control of molecular photodissociation process is expected to be achieved owing to its relatively fast and direct dynamics that fulfill the criteria to achieve mode specificity in chemical reactions....