The Journal of Chemical Physics
Articles in this Issue
Quadrupolar NMR relaxation as a local probe of collective dynamics in aqueous alkaline and alkaline-earth chloride solutions
While nuclear magnetic resonance (NMR) provides valuable insights into the local environment of many nuclei, the unambiguous interpretation of the signal in terms of microscopic dynamics is often diff...
Schrödinger cat ground state representing two enantiomers of H3O2−
The vibronic ground state of HO–H–OH− represents axial Ra and Sa enantiomers, with equal probabilities. It can be prepared thermodynamically at low temperatures (4K). If the chirality is measured to b...
Considerations in the use of machine learning force fields for free energy calculations
Machine learning force fields (MLFFs) promise to accurately describe the potential energy surface of molecules at the ab initio level of theory with improved computational efficiency. Within MLFFs, eq...
On the origin of the breakloose friction force
We discuss the origin of the static or breakloose friction force and describe a kinetic effect that can manifest itself as an (effective) breakloose friction force. The kinetic effect is important if...
Acidifying the Madrid-2019 force field: A rigid model for H3O+ with scaled charges
A classical and rigid force field for the oxonium cation, H3O+, optimized in solutions of TIP4P/2005 water, is introduced. While the charges of both H3O+ and the selected counteranions (i.e., Cl−, Br−...
Free energy profiles for chemical reactions in solution from high-dimensional neural network potentials: The case of the Strecker synthesis
Machine learning potentials (MLPs) have become a popular tool in chemistry and materials science as they combine the accuracy of electronic structure calculations with the high computational efficienc...
Energy-specific Bethe–Salpeter equation implementation for efficient optical spectrum calculations
We present an energy-specific Bethe–Salpeter equation (BSE) implementation for efficient core and valence optical spectrum calculations. In the energy-specific BSE, high-lying excitation energies are...
Molecular simulation of hybrid polymer nanocomposites with organic nanodimers and inorganic nanorods: From structure and dynamics to viscosity
Polymer nanocomposites (PNCs) are cutting-edge materials that enhance polymer matrices with nanoparticles to achieve superior performance. The properties of these composites are significantly influenc...
Low-energy dissociative recombination of OH+
Dissociative recombination of the OH+ ion with free electrons is modeled theoretically using a recently developed approach that is based on first-principles calculations and multichannel quantum defec...
Prediction of reaction kinetics for CL-20 and host–guest crystals under high temperature and pressure using neuroevolution potential
The energetic host–guest approach has been successfully applied to design various novel crystal structures. A neuroevolution potential was proposed to predict the reactive kinetics of CL-20 crystals u...
An elementary derivation of the “|Δμ| big is good” rule and its implications in several reactivity principles
Recently, Miranda-Quintana, Heidar-Zadeh, and Ayers have elaborated a simple proof of the “Δμ big is good” rule for reactions that are dominated by charge transfer, making use of the smooth quadratic...
Single photon emission from point defects in hexagonal boron nitride nanosheets enabled via ambient annealing
Single photon emitters (SPEs) in two-dimensional van der Waals crystals are essential for developing quantum technologies due to their ready integration into photonic circuits and high photon extracti...
Precision, intelligence, and a new paradigm for chemical research
Chemists have long struggled to precisely regulate and create substances, often relying on trial-and-error methods that are inefficient for complex, high-dimensional research challenges. However, rece...
The scattering function of ideal two-dimensional symmetric pom-pom polymers
The properties of ideal two-dimensional star and pom-pom polymers containing 601–1263 units are investigated with a Monte Carlo growth method. The mean-square radii of gyration, various g-ratios, and...
Aneesur Rahman: Pioneer of molecular simulation
Vacuum ultraviolet photoionization and dissociative photoionization of acetyl (CH3CO) and vinoxy (CH2CHO) radicals
The vacuum ultraviolet photoionization and dissociative photoionization of isomeric radicals, acetyl (CH3CO) and vinoxy (CH2CHO), have been studied using synchrotron radiation double imaging photoelec...
Determination of aqueous solubility of NaCl in molecular dynamics simulation using the Kirkwood–Buff method
Electrolyte solutions are central to a wide range of scientific and industrial applications, with ions in solution affecting properties as diverse as ion diffusion, solvation structure, and chemical p...
Optical spectra of complex aggregates and crystals: Vibronic band structure and Davydov splitting
A thorough understanding of the nature and pattern of intermolecular interactions in molecular aggregates and crystals is a prerequisite for the design of the next generation of functional materials....
Activation of <i>d</i> orbitals under pressure and stability of alkali metal iodides
High pressure has emerged as a powerful tool for synthesizing novel compounds and initiating specific chemical reactions in materials science. In this work, we employed first-principles calculations a...
Instabilities of ring-rivulets: Impact of substrate wettability
Rivulets and droplets are naturally appearing shapes when small amounts of liquid are deposited on a partially wettable substrate. Here, we study, by means of numerical simulations, the dewetting dyna...
Growth of particles in a ternary melt
The growth of particles in the ternary melt considering solute interactions is investigated employing the asymptotic method. The asymptotic solution of the dynamic model of the particle reveals the si...
Rotational excitation of protonated carbon dioxide (HOCO+) in collisions with molecular hydrogen
The protonated carbon dioxide (HOCO+) ion has been observed in the interstellar medium and can provide an indirect probe of carbon dioxide, which cannot be detected by millimeter spectroscopic observa...
Observation of the interaction between Au− and CO2 in Au(CO2)<i>n</i>− anions: Physisorption as the dominant mechanism
In this study, we investigated the structure and bonding of Au(CO2)n− (n = 2, 3) using photoelectron spectroscopy analysis, quantum chemical calculations, and weak interaction analysis. Quantum chemic...
Measuring the velocity autocorrelation function using diffusion NMR
Molecular self-diffusion in the presence of barriers results in time-dependent displacements that are controlled by barrier characteristics, such as thickness, arrangement, and permeability, which man...
Efficient treatment of long-range electrostatics in charge equilibration approaches
A charge equilibration method based on real-space Gaussians as charge densities is presented. The implementation is part of the Electrode package available in the Large-scale Atomic/Molecular Massivel...