The Journal of Chemical Physics
Articles in this Issue
Voltage-dependent surface IR spectra of water at gold electrodes from machine-learned <i>ab initio</i> dipoles
Surface vibrational spectroscopy is a powerful tool for characterizing electrochemical interfaces. In particular, when supported by atomistic simulations, it can provide critical information on the ro...
C T symmetry in nonlinear time-dependent electronic structure theories
Nonlinear time-dependent (NLTD) electronic structure theories with effective Hamiltonians depending on the time-dependent state can exhibit “complex excitation energy” solutions with exponential rathe...
Determining the complex second-order optical susceptibility in macroscale van der Waals heterobilayers
We report on the experimental characterization of the second-order susceptibility in MoSe2/WS2 heterobilayers, including their hidden complex phases. To this end, we developed a heterodyne-detection s...
Water–solid interactions on NaCl: Tracking adsorption to deliquescence with <i>in situ</i> scanning probe microscopy under a wide range of water vapor pressure
Water adsorption and phase transitions on NaCl surfaces before dissolution play a crucial role in understanding interfacial water–solid interactions. In this study, we employ variable-pressure scannin...
First-principles open quantum dynamics for solids based on density-matrix formalism
The theoretical description of materials’ properties driven out of equilibrium has important consequences in various fields such as semiconductor spintronics, nonlinear optics, and continuous and disc...
Unified theory of internal conversion and fluorescence under macroscopic quantum electrodynamics framework
We develop a unified first-principles formulation of fluorescence and internal conversion (IC) within the framework of macroscopic quantum electrodynamics (QED). For molecules with negligible spin–orb...
Optical spectra of small silver clusters with the Bethe–Salpeter formalism: A reassessment
We study the optical absorption spectra of small Agn (n = 2, 4, 6, 8) clusters using the Bethe–Salpeter equation (BSE) formalism with a Hamiltonian built from GW quasiparticle energies. Calculations a...
Plasmon-mediated nonlinear optics and dynamics
X-ray absorption spectroscopy of a coordinatively unsaturated 3d transition metal complex
Coordinatively unsaturated transition-metal complexes are employed as active catalysts in a wide range of homogeneous chemical reactions, including C–H bond activation. Because of their high reactivit...
Automated bias potential optimization via position and variance control in umbrella sampling
Free-energy landscapes (FELs) play a crucial role in understanding molecular processes via molecular dynamics (MD) simulations. However, standard umbrella sampling (US), a common technique for enhanci...
How does flexibility shape anomalies in core-softened dimeric fluids?
Many liquids display water-like anomalies—such as density maxima, diffusion anomalies, and nonmonotonic structural order—that originate from the competition between interaction ranges or local motifs....
Two-dimensional fluids under triangle-well-like interactions: A tunable phase behavior
We carried out a detailed molecular dynamics study to investigate the phase behavior of two-dimensional fluids where particles interact through triangular-like pair potentials. Focusing on three repre...
How does hydrofluoroether affect the liquid structure, transport properties, and electrochemistry of localized high-concentration electrolytes?
Understanding the effects of non-coordinating diluents on the physicochemical properties of localized high-concentration electrolytes (LHCEs) is essential for the rational design of battery electrolyt...
Investigating the ultraviolet photodissociation of bromocyclopropane with ultrafast electron diffraction
We have studied the photodissociation of gas-phase bromocyclopropane by 200 nm wavelength ultraviolet radiation using ultrafast electron diffraction. Bromocyclopropane is a prototypical molecule in th...
Fine tuning of long-range interactions to describe the binding of adamantane and diamantane derivatives to a Cucurbit[7]uril-based synthetic receptor: Insights from metadynamics simulations
High-affinity host–guest systems, such as Cucurbit[n]uril (CBn) macrocycles, are vital across various scientific and technological fields—such as targeted drug delivery, smart (self-healing) materials...
A Python tutorial for 3DRISM solvation calculations of chemical and biological molecules
The 3-Dimensional Reference Interaction Site Model (3DRISM) provides a powerful grid-based solvation model for chemical and biological solutes, which balances the calculation accuracy and efficiency....
Practical software engineering for software-writing scientists
Scientists have long developed software as an integral part of their research, creating tools to simulate models or analyze data. As these projects grow in scope and longevity, they often encounter ch...
On the electronic path integral normal modes of the Meyer–Miller–Stock–Thoss representation of nonadiabatic dynamics
Accurate and efficient simulation of nonadiabatic dynamics is highly desirable for understanding charge and energy transfer in complex systems. A key criterion for obtaining an accurate method is cons...
2D-block geminals: Guidelines to choose effective excitations
A new family of geminal Ansätze called antisymmetrized product of 2D-block geminals (AP2D-BG) has been introduced recently to solve the electronic Schrödinger equation of molecules. They build on an a...
Relationship between structure and dynamics of an icosahedral quasicrystal using unsupervised machine learning
We present a comprehensive study of the structure, formation, and dynamics of a one-component model system that self-assembles into an icosahedral quasicrystal (IQC). Using molecular dynamics simulati...
Cavity-modified Zeeman effect via spin-polariton formation
We study the electronic spin Zeeman effect for an effective spin-1/2-system subject to both strong coupling to a low-frequency optical cavity and an external static magnetic field. In particular, we a...
Dissecting exciton-polariton transport in organic molecular crystals: Emerging conductivity assisted by intermolecular vibrational coupling
In this work, we systematically investigate the spectral and transport properties of exciton-polaritons under the explicit influence of intermolecular vibrational coupling, which introduces dynamic di...
A study of Heisenberg spin exchange in paramagnetic ionic liquids
The paramagnetic ionic liquids 1-ethyl-3-methylimidazolium tetrachloroferrate ([Emim][FeCl4]) and 1-butyl-3-methylimidazolium tetrachloroferrate ([Bmim][FeCl4]), exhibiting Heisenberg spin exchange, w...
Escape dynamics of active Brownian particles with multimodal diffusion
Escape dynamics of active particles plays a critical role in understanding biochemical reactions. Previous experiments have revealed multimodal protein diffusion in live Escherichia coli, with a distr...
Improvement of the density fitting approach for the Gaussian electrostatic model via the use of the discrete Picard condition in Tychonov regularization
The Gaussian Electrostatic Model (GEM) is a density-based force field that employs Hermite Gaussian auxiliary basis sets (ABSs) to represent molecular electronic densities for accurate intermolecular...