The Journal of Chemical Physics
Articles in this Issue
Locally tuned hydrodynamics of active polymer chains
We employ mesoscopic simulations to study active polymers in a solvent via multi-particle collision dynamics. We investigate linear chains in which either the head or tail monomer exerts an active for...
Nonparametric analysis of noisy, multivariable time series using high-order correlation functions: Single-molecule FRET as an example
High-order correlation functions offer a model-free (nonparametric) method of analyzing single-molecule data with high resolution in both time and state space. However, they have only been demonstrate...
A temperature-dependent effect of Na2CO3 on water structure investigated from Raman spectroscopy
The hydrating structure of CO32− is investigated based on the solute-correlated (SC) OD/OH stretch bands obtained using Multivariate Curve Resolution on the Raman spectra of D2O/H2O–Na2CO3 solutions a...
It matters which double-hybrid is applied: On the sensitivity of singlet–triplet energy gaps in MR-TADF emitters to the ingredients of new models
In the quest for high-performance organic light-emitting diodes (OLEDs), the multiresonant thermally activated delayed fluorescence (MR-TADF) emitters are prominent choices owing to their narrowband e...
Charge-to-spin conversion in chiral monoatomic Te chains investigated using relativistic cylindrical waves technique
Using the relativistic symmetrized linearized augmented cylindrical waves method, we investigated electronic and spin states and transport properties of the chiral monoatomic Te chains. The qualitativ...
Phenomenological determination of the isomerization transition state energy of carbonyl sulfide
Signatures of excited-state quantum phase transitions in the bending degree of freedom of triatomic systems that undergo an isomerization reaction have been recently evinced. In this work, we study th...
Machine learning-enhanced multiple time-step <i>ab initio</i> molecular dynamics
The efficiency of molecular dynamics is limited by the time step that can be used to integrate equations of motion, which is dictated by the highest frequency motion in the system. Multiple time step...
He-tagged action spectroscopy of C70 fullerene oligomers
Fullerenes are among the most abundant carbon-bearing molecules in the interstellar medium. Their ionic forms, as well as clustered structures, might exhibit strong absorption features in the infrared...
Vibrational energy of the ν6 vibrational mode of ZnCH3(X̃2A1)
Dimethyl zinc Zn(CH3)2 in He was photolyzed at 223 nm in a flow cell at 298 K, and the photoproduct ZnCH3 was detected with laser-induced fluorescence via the Ã2E−X̃2A1 transition. The excitation spe...
A new thermodynamic function for binary mixtures: The co-molar volume
We have developed a new theory relating partial molar volumes of binary mixtures to the intrinsic (Voronoi) volumes. The theory gives detailed insights into the physical meaning of partial molar volum...
Infrared spectral signatures of interfacial water at TiO2–electrolyte interfaces from deep potential molecular dynamics
Vibrational spectroscopy is a powerful tool for probing water at oxide–electrolyte interfaces, but its molecular interpretation can be challenging. Here, we employ deep potential long-range molecular...
Deconstructing the origins of interfacial catalysis: Why electric fields are inseparable from solvation
Over the past decade, a surge of experiments have shown that certain chemical reactions undergo an enormous boost when transferred from bulk aqueous conditions to microdroplet environments. The micros...
Spatially separated exciplex emission with spacer thickness- and content-tunable properties: Experimental and computational investigations
The tunability of long-range charge-transfer (CT) states in spatially separated exciplex systems presents a fundamental challenge in excited-state physics. This study systematically examines how contr...
Analysis and simulation of generalized Langevin equations with non-Gaussian orthogonal forces
The generalized Langevin equation (GLE) is a useful framework for analyzing and modeling the dynamics of many-body systems in terms of low-dimensional reaction coordinates, where the specific form of...
Open quantum dynamics theory for Coulomb potentials: Hierarchical equations of motion for atomic orbitals (AO-HEOM)
We investigate the quantum dynamics of Coulomb potential systems in thermal baths. We study these systems within the framework of open quantum dynamics theory, focusing on preserving the rotational sy...
Time-resolved nonlinear microspectroscopy with Gaussian beams: Spatial coherence dynamics in quantum materials
We present a theoretical framework for time-resolved nonlinear microspectroscopy using structured light to probe spatial coherence transfer in condensed-matter systems. Unlike traditional photon echo...
D2O trimer: Intermolecular vibration-tunneling states, low-frequency spectrum, and the effects of the three-body interactions from rigorous 12D quantum calculations
We present the first rigorous 12D quantum calculations of the intermolecular vibration-tunneling (VT) states of (D2O)3, in which the monomers are treated as rigid. They are performed using the recentl...
Thermodynamic properties of ammonia–water mixtures in the vapor–liquid, critical, and Widom regions
Due to growing fertilizer demand and new energy applications, ammonia–water mixtures are poised to become even more important than they already are. Under milder conditions, high-accuracy equations of...
Simulations of dielectric permittivity of water by machine learned potentials with long-range Coulombic interactions
The dielectric permittivity of liquid water is a fundamental property that underlies its distinctive behaviors in numerous physical, biological, and chemical processes. Within a machine learning frame...
Probing the partition function for temperature-dependent potentials with nested sampling
Thermodynamic properties can, in principle, be derived from the partition function, which, in many-atom systems, is hard to evaluate as it involves a sum over the accessible microscopic states. Recent...
A foundation model for atomistic materials chemistry
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understandin...
Structural and orientational transitions in dibenzopentacene thin films on Bi(111)
The structural and orientational transitions in the thin films of dibenzopentacene grown on Bi(111) have been investigated with low temperature scanning tunneling microscopy. At the initial stage, dib...
cQTP25: A new exchange–correlation functional for core-electron ionization energy
We present a new exchange–correlation (XC) functional inspired by correlated orbital theory and designed to enhance the accuracy of core-electron ionization energy predictions as measured by x-ray pho...
Erratum: “Position-dependent memory kernel in generalized Langevin equations: Theory and numerical estimation” [J. Chem. Phys. 156, 244105 (2022)]
Characterization of water in (glucose+urea+water) deep eutectic solvent through dielectric relaxation spectroscopy: Temperature dependent measurements and computer simulations
We report here experiments and computer simulations of dielectric relaxation (DR) in (glucose+urea+water) deep eutectic solvent (DES), where one glucose and one urea molecule are statistically competi...