The Journal of Chemical Physics
Articles in this Issue
Modeling interfacial electron transfer using path integral molecular dynamics
Outer sphere electron transfer rates can be calculated from simulation data by sampling the equilibrium statistics of the vertical energy gap. For this calculation, electron transfer is typically repr...
QMeCha: Quantum Monte Carlo package for fermions in embedding environments
We present the first open access version of the QMeCha (Quantum MeCha /’mεkə/) code, a quantum Monte Carlo package developed to study many-body interactions between different types of quantum particle...
Incorporating Coulomb interactions with fixed charges in moment tensor potentials and equivariant tensor network potentials
In this work, we incorporate long-range electrostatic interactions in the form of the Coulomb model with fixed charges into the functional form of short-range machine-learning interatomic potentials (...
Phase behavior and defect structure of soft rods on a sphere
Using particle-resolved molecular-dynamics simulations, we compute the phase diagram for soft repulsive spherocylinders confined on the surface of a sphere. While crystal (K), smectic (Sm), and isotro...
The impact of geometric blockade on thermoelectric transport in triangular triple quantum dots
We investigate the transport properties of a triangular triple quantum dot (TTQD) system connected with two reservoirs under a linear response regime. By employing the hierarchical equations of motion...
Thermo-osmotic flows in closed channels
Thermal forces are an elusive phenomenon in the realm of out of equilibrium statistical physics. Fluids confined in nanochannels, pores, or membranes can be efficiently set into motion by thermal grad...
Dipolar cohesion in densely packed confined columns
We investigate theoretically the dipolar cohesion of densely packed columnar assemblies of identical magnetic spheres confined in a cylinder, whose dipole moments are aligned by a tunable strong exter...
Relativistic quintuple-zeta basis sets for the p block
Relativistic quintuple-zeta basis sets for the p elements are presented. The basis sets for the occupied spinors were optimized at the Dirac–Coulomb self-consistent field level on the ground configura...
Thermodynamic description of glasses: The case of amorphous ice
Glasses are out-of-equilibrium amorphous solids that can be formed by different thermodynamic paths, including isobaric cooling. The thermodynamic description of these materials is challenging since t...
Dynamics studies for the C(3P) + H2 reaction: Based on new global diabatic potential energy surfaces
The diabatic potential energy surfaces (PESs) for the 13A″ and 23A″ states of the CH2 system were constructed using a neural network approach combined with a constraint function. The ab initio calcula...
Response of hydrogels and microgels to nanoparticle crowding
Internal degrees of freedom of cross-linked polymer networks enable compressible hydrogels and microgels to swell or deswell by absorbing or expelling solvent in response to environmental changes. Mac...
Molecular origins of viscoelasticity in biomolecular condensates
Biomolecular condensates are membraneless organelles that compartmentalize functions in living cells. Formed by the phase separation of biomolecules, condensates possess a wide range of mechanical res...
<tt>metatensor</tt> and <tt>metatomic</tt> : Foundational libraries for interoperable atomistic machine learning
Incorporation of machine learning (ML) techniques into atomic-scale modeling has proven to be an extremely effective strategy to improve the accuracy and reduce the computational cost of simulations....
Finite elements and moving asymptotes accelerate quantum optimal control—FEMMA
Quantum optimal control is central to designing spin manipulation pulses. Gradient-based pulse optimization can be facilitated by either accelerating gradient evaluation or enhancing the convergence r...
Dynamic exciton for materials, biology, and energy conversion
Taming polymorphism of tubule self-assembly using templated growth
Self-closing assembly is prone to polymorphism due to thermally excited bending fluctuations, which permit the formation of off-target assemblies at the point of self-closure. One way to overcome this...
Molecular dynamics reveals H-bonding and desolvation energy changes of the Ca2+ hydration shell triggered by terahertz wave
Terahertz (THz) wave is a promising and newly developed technology in biological medicine, especially in neuro-related treatments and devices. The effects of THz waves on ion channels are being reveal...
Estimation by a SAFT-based density functional theory of the structure and thermodynamic properties of water films confined between graphite slices and an ice crystal
In this study, a water model has been formulated within the framework of classical density functional theory coupled with the SAFT-VR Mie–HS approach in the bulk. It is first used to evaluate the phas...
Mechanistic insights into nitric oxide (NO) release following UV photolysis of nitromethane
The dynamics of nitric oxide (NO) release following 225/213 nm excitation of nitromethane is investigated and compared with the corresponding investigations on nitrobenzene to elucidate the mechanisti...
Spinor double-quantum excitation in the solution NMR of near-equivalent spin-1/2 pairs
A family of double-quantum excitation schemes is described for the solution nuclear magnetic resonance (NMR) of near-equivalent spin-1/2 pairs. These new methods exploit the spinor behavior of two-lev...
Rational design of amorphous CoS coupling with crystalline Ni3B toward efficient oxygen evolution reaction: Computation and experiment
Constructing amorphous/crystalline heterostructures has been viewed as an effective strategy to modulate the electronic structure and enrich the active sites for catalysts, resulting in efficient oxyg...
Cluster-mediated assembly of lipid-coated carbon nanotubes for biomimetic water channels
The biomimetic design of artificial water channels, particularly carbon nanotube porins (CNTPs), seeks to replicate the exceptional permeability and selectivity of biological aquaporins for water puri...
Electronic–nuclear entanglement in Born–Oppenheimer wave functions and beyond
We analyze the entanglement between electronic and nuclear motions in molecular wave functions widely used by theoretical chemists, namely, (i) Born–Oppenheimer factorization in the adiabatic picture,...
Bananas for Tonks’ gas: Structural transitions in bent-core molecule bi-layers
We study the role of particle geometry in the ordering of bilayers of bent-core particles using a simplified two-dimensional model. Particles are confined to two parallel one-dimensional layers and ca...
Comparing dimensionality reduction methods for local structural identification in colloidal systems
Quantifying local structures in self-assembled systems is a central challenge in soft matter and materials science. When no a priori knowledge of the relevant structures is available, traditional orde...