The Journal of Chemical Physics
Articles in this Issue
Transition from a phosphate to niobate network structure in vitreous Nb2O5–NaPO3
The structure of (Nb2O5)x(NaPO3)1−x glasses was re-visited by combining neutron and high energy x-ray diffraction with Raman scattering over a wide composition range. The results were interpreted by r...
Self-consistent analytical solutions to the kinetics of lipid-induced protein aggregation
The aggregation of proteins into amyloid fibrils is a hallmark of several neurodegenerative disorders, including Parkinson’s disease. A growing body of experimental evidence highlights the significant...
An extremely efficient algorithm for (2,2) dynamically weighted constrained complete active space calculations
Electron transfer at a metal surface lies at the heart of most electrochemical processes, but the process is very challenging to model accurately with modern computational power. Here, we report an ef...
Unique proton transfer and hydrogen evolution reaction at semi-disordered interfaces in confined spaces
Nanoconfinement effect holds significant research implications across multiple disciplines, with interfacial interactions—particularly at solid–water interfaces—playing a central role in the field of...
Thermomechanical relaxation and aging dynamics in La55Al25Co20 metallic glass
This study investigates the thermomechanical response of La55Al25Co20 metallic glass using Dynamic Mechanical Analysis (DMA) and differential scanning calorimetry, which revealed a stable supercooled...
Seniority-zero states are mean-field wavefunctions
We use symbolic computation, numerical experiments, and mathematical arguments to establish that every seniority-zero state can be expressed as a (number-symmetry-broken) antisymmetric product of inte...
Real-time dynamics with bead-Fourier path integrals. I. Bead-Fourier CMD
Developing new methods for the accurate and efficient calculations of real-time quantum correlation functions is deemed one of the most challenging problems of modern condensed matter theory. Many pop...
On the reproducibility of free energy surfaces in machine-learned collective variable spaces
As Machine-Learned Collective Variables (MLCVs) are becoming increasingly relevant in the molecular simulation literature, we discuss the necessary conditions to enable reproducibility in calculating...
Nonadiabatic photodissociation dynamics of indole using multi-configuration time-dependent Hartree method
Indole, being a biologically relevant and abundant chromophore, is a prime molecule of interest in both experimental and computational research. In the current work, the N–H photodissociation dynamics...
Semi-empirical metadynamics simulations for chemical glycosylation reactions
Glycosylation, the formation of glycosidic bonds, is a central yet challenging step in the chemical synthesis of complex carbohydrates due to its intricate regio- and stereochemical control. This stud...
Quenching of long-wavelength non-equilibrium temperature fluctuations in a thermophilic colloidal suspension heated from below
We theoretically investigate the spatial and temporal correlation properties of non-equilibrium temperature and concentration fluctuations in a colloidal suspension of strongly thermophilic silica nan...
A theory for diffusion-controlled reactions within nonequilibrium steady states
We study diffusion-controlled processes in nonequilibrium steady states, where standard rate theory assumptions break down. Using transition path theory, we generalize the relations between reactive p...
Fast enantioconversion of chiral mixtures based on effective two-level models
We propose an interesting method for the fast enantioconversion of chiral mixtures, leveraging a modified four-level double-Δ model that operates entirely through coherent interactions. By simplifying...
On the choice of acceleration amplitude for predicting shear viscosity using the periodic perturbation method
Shear viscosity is a crucial property for optimizing industrial processes. While data are available for common fluids under ambient conditions, viscosity often needs to be estimated at different tempe...
Detecting vibronic excitations of individual pentagon defects with <i>S</i> = 1/2 spin states in graphene nanoribbons
Non-hexagonal rings represent an important type of topological defects to tailor the electronic, magnetic, and vibrational properties in graphene-based nanomaterials. Despite recent advances of on-sur...
The alignment of graphene flakes by electric field: A molecular dynamics simulation study
Graphene, a two-dimensional carbon material with exceptional mechanical, thermal, and electrical properties, has widespread applications in industries ranging from electronics to biomedicine. External...
Spin filtering through circular DNA molecular junctions: External field vs chirality
To gain an in-depth understanding of the so-called Chiral-Induced Spin Selectivity effect in helical molecular chains, we developed a spin–orbit interaction model in second-quantized form to describe...
A numerically exact calculation of vibration–rotation–tunneling levels of water dimer on a new accurate potential energy surface: Achieving sub-cm−1 accuracy from the terahertz to the infrared
Numerically exact vibrational–rotational–tunneling (VRT) levels of (H2O)2 and (D2O)2 have been computed in full dimensionality on a new highly accurate two-body potential energy surface (PES). Inter-m...
Relativistic quintuple-zeta basis sets for the s block
Relativistic basis sets of quintuple-zeta quality are presented for the s-block elements. The basis sets include self-consistent field exponents for the occupied spinors and for the np shell (the latt...
Dynamical heterogeneity in supercooled water and its spectroscopic fingerprints
A growing body of theoretical and experimental evidence strongly supports the existence of a second liquid–liquid critical point (LLCP) in deeply supercooled water leading to the co-existence of two p...
Time-resolved solvation of alkali ions in superfluid helium nanodroplets: Theoretical simulation of a pump–probe study
The solvation process of an alkali ion (Na+, K+, Rb+, and Cs+) inside a superfluid 4He2000 nanodroplet is investigated theoretically using liquid 4He time-dependent density functional theory at zero t...
Comprehensive optical spectroscopy of solid-state polymer electrolytes: Harmonic and anharmonic vibrational activity and charge dynamics from terahertz to ultraviolet
We investigate the vibrational and electronic properties of solid-state polymer electrolytes (SPEs) using optical spectroscopy spanning an ultrabroadband range of frequencies extending from terahertz...
Grassmann extrapolation via direct inversion in the iterative subspace
We present a Grassmann extrapolation method (G-Ext) that combines the mathematical framework of the Grassmann manifold with the direct inversion in the iterative subspace (DIIS) technique to accuratel...
SCAN based non-linear double hybrid density functional
We develop a non-linear and non-empirical (nlane) double hybrid density functional derived from an accurate interpolation of the adiabatic connection in density functional theory, incorporating the co...
Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes
Hydrogen bonded electrolytes that exhibit accelerated proton transport via sequential reactive hops have drawn interest for their promise in clean energy applications. Molecular dynamics simulations o...