The Journal of Chemical Physics
Articles in this Issue
Accurate machine learning of rate coefficients for state-to-state transitions in molecular collisions
We present an algorithm that combines quantum scattering calculations with probabilistic machine-learning models to predict quantum dynamics rate coefficients for a large number of state-to-state tran...
A computational study on the effect of structural isomerism on the excited state lifetime and redox energetics of archetype iridium photoredox catalyst platforms [Ir(ppy)2(bpy)]+ and Ir(ppy)3
This study investigates the impact of structural isomerism on the excited state lifetime and redox energetics of heteroleptic [Ir(ppy)2(bpy)]+ and homoleptic Ir(ppy)3 photoredox catalysts using ground...
Electronic spectroscopy and excited state mixing of OThF
Electronic spectra for OThF have been recorded using fluorescence excitation and two-photon resonantly enhanced ionization techniques. Multiple vibronic bands were observed in the 340–460 nm range. Di...
Anion photoelectron velocity-map imaging using a tunable laser at a 100 kHz repetition rate
We present velocity-map imaging (VMI) of photoelectrons detached from anions using an optical parametric amplifier operating at a repetition rate as high as 100 kHz. The light source generates femtose...
Pair approximating the action for molecular rotations in path integral Monte Carlo
Typical path integral Monte Carlo approaches use the primitive approximation to compute the probability density for a given path. In this work, we develop the pair discrete variable representation (pa...
Modeling ethanol/water adsorption in all-silica zeolites using the real adsorbed solution theory
A comprehensive set of single-component and binary isotherms were collected for ethanol/water adsorption into the siliceous forms of 185 known zeolites using grand-canonical Monte Carlo simulations. U...
Heterogeneous dynamics in aging phosphate-based geopolymer
The time-evolution of dynamics as well as microstructure and mechanical response of phosphate-based geopolymers was probed using x-ray photon correlation spectroscopy and rheological tests. The analyz...
Phase boundaries promote chemical reactions through localized fluxes
One of the hypothesized functions of biomolecular condensates is to act as chemical reactors, where chemical reactions can be modulated, i.e., accelerated or slowed down, while substrate molecules ent...
Atomistic dynamics of elimination and substitution driven by entrance channel
E2 elimination and SN2 substitution reactions are of central importance in preparative organic synthesis due to their stereospecificity. Herein, atomistic dynamics of a prototype reaction of ethyl chl...
Cluster perturbation theory. XI. Excitation-energy series using a variational excitation-energy function
Traditionally, excitation energies in coupled-cluster (CC) theory have been calculated by solving the CC Jacobian eigenvalue equation. However, based on our recent work [Jørgensen et al., Sci. Adv. 10...
Molecular engineering charge transfer and triplet exciton formation in donor–acceptor cocrystals
Organic donor–acceptor (D–A) cocrystals are gaining attention for their potential applications in optoelectronic devices. This study explores the dynamics of charge transfer (CT) and triplet exciton f...
The role of spin diffusion in endogenous metal ions DNP
The sensitivity of solid state nuclear magnetic resonance spectroscopy can be enhanced via dynamic nuclear polarization (DNP) using unpaired electrons as polarizing agents. In metal ions based (MI)-DN...
Size-dependent phase change in energy storage materials: Comparing the impact of solid-state wetting and of coherency stress
Coherent phase transformations in interstitial solid solutions or intercalation compounds with a miscibility gap are of practical relevance for energy storage materials and specifically for metal hydr...
Phase transitions in chromatin: Mesoscopic and mean-field approaches
By means of a minimal physical model, we investigate the interplay of two phase transitions at play in chromatin organization: (1) liquid–liquid phase separation within the fluid solvating chromatin,...
Analytical derivative approaches for vibro-polaritonic structures and properties. I. Formalism and implementation
Vibro-polaritons are hybrid light–matter states that arise from the strong coupling between the molecular vibrational transitions and the photons in an optical cavity. Developing theoretical and compu...
The bcc coating of Lennard-Jones crystal nuclei vanishes with a change of local structure detection algorithm
Since the influential work of ten Wolde, Ruiz-Montero, and Frenkel [Phys. Rev. Lett. 75, 2714 (1995)], crystal nucleation from a Lennard-Jones fluid has been regarded as a paradigmatic example of meta...
Nanoscale self-assembly and water retention properties of silk fibroin–riboflavin hydrogel
Silk-fibroin hydrogels have gained considerable attention in recent years for their versatile biomedical applications. The physical properties of a complex hydrogel, comprising silk fibroin and ribofl...
Open-boundary molecular dynamics of ultrasound using supramolecular water models
Ultrasound can be used to manipulate protein function and activity, as well as for targeted drug delivery, making it a powerful diagnostic and therapeutic modality with wide applications in sonochemis...
Multidimensional quantum dynamics with explicitly correlated Gaussian wave packets using Rothe’s method
In a previous publication [S. E. Schrader et al., J. Chem. Phys. 161, 044105 (2024)], it has been shown that Rothe’s method can be used to solve the time-dependent Schrödinger equation for the hydroge...
Toward mitigating the impact of non-bulk defects on describing water structure in salt aqueous solutions: Characterizing solution density with a network-based structural indicator
Structural indicators, also known as structural descriptors, including order parameters, have been proposed to quantify the structural properties of water to account for its anomalous behaviors. Howev...
Thermodynamics of nucleosome breathing and positioning
Nucleosomes are fundamental units of chromatin in which a length of genomic DNA is wrapped around a histone octamer spool in a left-handed superhelix. Large-scale nucleosome maps show a wide distribut...
A partition function estimator
We propose an estimator that allows us to calculate the value of a simple system’s partition function using finite sampling. The core idea is to neglect the contribution from high energy microstates,...
Electric dipole moment of excited octupolar molecules: Potential qubit implementation
The first excited state of conjugated donor–acceptor molecules of C3 symmetry (octupolar molecules) is doubly degenerate. Such a doublet is known to be isomorphic to a spin 1/2. It is shown that a lar...
Benchmark computations of nearly degenerate singlet and triplet states of N-heterocyclic chromophores. II. Density-based methods
In this paper, we demonstrate the performance of several density-based methods in predicting the inversion of S1 and T1 states of a few N-heterocyclic triangulene based fused ring molecules (popularly...
Accuracy of approximate methods for the calculation of fluorescence-type linear spectra with a complex system–bath coupling
Much can be learned about molecular aggregates by modeling their fluorescence-type spectra. In this study, we systematically describe the accuracy of various methods for simulating fluorescence-type l...