The Journal of Chemical Physics
Articles in this Issue
A low-cost four-component relativistic coupled cluster linear response theory based on perturbation sensitive natural spinors
We present an efficient implementation of four-component linear response coupled cluster singles and doubles (4c-LRCCSD) theory that enables accurate and computationally efficient calculation of polar...
Revealing pre-catalytic CO2 recognition in styrene oxide complexes via rotational spectroscopy
High-resolution rotational spectroscopy combined with quantum chemical calculations was employed to investigate the non-covalent interactions between styrene oxide and carbon dioxide. Four low-energy...
Anharmonic infrared spectra of cationic pyrene and superhydrogenated derivatives
Studying the anharmonicity in the infrared (IR) spectra of polycyclic aromatic hydrocarbons (PAHs) at elevated temperatures is important to understand the vibrational features and chemical properties...
On-surface visualization of the influence of the chemical environment on halogen–hydrogen bonds at submolecular scale
The halogen–hydrogen bond has demonstrated remarkable potential in controlling molecular assembly and precisely steering reaction pathways on surfaces. However, few attempts have been devoted to explo...
Condensation vs cavitation in water: A simulation study
Condensation and cavitation in water play a crucial role in industry and atmospheric science. We employ molecular dynamics to investigate and compare both nucleation phenomena at 450 and 550 K, taking...
Approximations of the Iterative Stockholder Analysis scheme using exponential basis functions
In this work, we introduce several approximations of the Iterative Stockholder Analysis (ISA) method based on exponential basis functions. These approximations are categorized into linear and non-line...
Stockmayer fluid simulations for viscosity and glass transition temperature of ionic liquids
We develop a Stockmayer fluid model for molecular dynamics simulations of ionic liquids that captures molecular polarization, ionic conductivity, viscosity, and glass transition temperature, using eth...
Spin-generator coordinate method for electronic structure
We present a new application of the generator coordinate method (GCM) as an electronic structure method for strong electron correlation in molecular systems. We identify spin fluctuations as an import...
String-like collective motion mediates the martensitic <i>α</i>–<i>β</i> transition in titanium
Recent computational studies have examined the structural relaxation time τα of cooled liquids, the atomic diffusivity D within grain boundaries of crystalline materials, and the interfacial regions o...
Spin adaptation of the cumulant expansions of reduced density matrices
We develop a systematic framework for the spin adaptation of the cumulants of p-particle reduced density matrices (RDMs), with explicit constructions for p = 1 to 3. These spin-adapted cumulants enabl...
Microcavity-enhanced exciton dynamics in light-harvesting complexes: Insights from Redfield theory
We investigated the exciton transfer dynamics in photosynthetic light-harvesting complex 2 (LH2) coupled to an optical microcavity. Using computational simulations based on Redfield theory, we analyze...
External field-induced caloric effects in liquid crystals from molecular simulation
In the search for alternative, environmentally friendly refrigeration technologies, caloric effects play an important role. Over the past years, liquid crystals have emerged as promising caloric mater...
Basal dislocations in proton-ordered hexagonal ice
We use molecular dynamics modeling to investigate the core structures and critical resolved shear stresses for glide of basal dislocations in proton-ordered hexagonal ice. Straight and kinked dislocat...
Engineering living worms and active crystals with colloids propelled by attractive time-delayed feedback
Using computer simulations, we study the dynamics of colloidal particles with time-delayed feedback interactions. In particular, here, we consider “feedback-pullers,” i.e., colloidal particles that ar...
Probing plexciton dynamics with higher-order spectroscopy
Coupling molecular transition dipole moments to surface-plasmon polaritons (SPPs) results in the formation of new optical quasiparticles, i.e., plexcitons. Mixing the specific properties of matter exc...
Energy transduction in complex networks with multiple resources: The chemistry paradigm
We extend the traditional framework of steady state energy transduction—typically characterized by a single input and output—to multi-resource transduction in open chemical reaction networks (CRNs). T...
Conductivity of concentrated salt solutions
The conductivity of concentrated salt solutions has posed a real puzzle for theories of electrolytes. Despite a quantitative understanding of dilute solutions, an analytical theory for concentrated on...
Convolutional neural network approach to ion Coulomb crystal image analysis
This paper reports on the use of a convolutional neural network methodology to analyze fluorescence images of calcium-ion Coulomb crystals in the gas phase. A transfer-learning approach is adopted usi...
Ehrenfest dynamics accelerated with SPEED
Mixed quantum-classical methods, such as surface hopping and Ehrenfest dynamics, have proven useful for describing molecular processes involving multiple electronic states. These methods require propa...
Multielectron dynamics, polarization, and Stark shifts for carbon monoxide molecule and molecular ions in a strong laser field
The ionization of CO, CO+, and CO2+ are quantified in an ultrafast, strong laser field. Measurements were performed over the intensity range from 1014 to 1017 W cm−2. Across this span, the intensity-d...
Infrared spectra of propargyl alcohol dimers in helium nanodroplets
Propargyl alcohol (HC≡C–C(H2)–OH) and its clusters have been isolated in helium nanodroplets and probed using infrared spectroscopy. The global energy minimum of the dimer, in which a strong hydrogen...
Unifying measurement schemes in 2D terahertz spectroscopy
Two distinct measurement schemes have emerged for the new technique of two-dimensional terahertz spectroscopy (2DTS), complicating the literature. Here, we argue that the “conventional” measurement sc...
Diffusion-mediated passing of molecular species in linear nanopores constrained by orientational alignment
For diffusion-mediated catalytic conversion reactions in materials with narrow linear nanopores, e.g., mesoporous silica MCM-41, a key parameter is the propensity for product species to be able to pas...
Free energy of self-avoiding polymer chain confined between parallel walls
Understanding and computing the entropic forces exerted by polymer chains under confinement is important for many reasons, from research to applications. However, extracting properties related to the...
Microsecond-scale sucrose conformational dynamics in aqueous solution via molecular dynamics methods
Molecular dynamics methods have proven their applicability for the reproduction and prediction of molecular conformations during the past decades. However, most of works considered dilute solutions an...