The Journal of Chemical Physics
Articles in this Issue
Electric double layer studies of Li electrode—PEO-LiTFSI electrolyte by constant potential simulations
Electrochemical interfaces are highly complex, but important to understand to enable new and better battery technologies. Here, the structure and transport properties of the interface between Li metal...
When heating isn’t cooling in reverse: Nosé–Hoover thermostat fluctuations from equilibrium symmetry to nonequilibrium asymmetry
Recent laboratory experimental work has shown that heating and cooling processes exhibit intrinsic asymmetry, with heating occurring more efficiently than cooling. Two decades earlier, nonequilibrium...
Operator commutativity screening and progressive operator block reordering toward many-body inspired quantum state preparation
In the field of quantum chemistry, the variational quantum eigensolver (VQE) has emerged as a highly promising approach to determine molecular energies and properties within the noisy intermediate-sca...
Photo-induced carrier dynamics in InSb probed with broadband THz spectroscopy based on BNA crystals
We report an optical pump–terahertz (THz) probe study of the photo-induced transient carrier dynamics in the low bandgap semiconductor indium antimonide (InSb). Using an organic N-benzyl-2-methyl-nitr...
MAPping dynamic heterogeneity in supercooled glass-formers
A central question in glass physics is whether dynamic heterogeneity of supercooled liquids can be inferred from static structure. Successful models based on supervised and unsupervised machine-learni...
A computational investigation on the counterion-aided thermal and photo isomerizations of potassium ion-coordinated butterfly crown ether
This computational study has captured thermal and photo cis → trans isomerization mechanisms of potassium ion-coordinated azobis(benzo-15-crown-5) aided by counter anions. Earlier, experimental studie...
Multilevel correction adaptive finite element method for Hartree–Fock equation
This paper presents an efficient Hartree–Fock solver that combines multilevel correction with adaptive refinement for enhanced computational efficiency, integrating an optimized framework for streamli...
Nonlinear optical quantum communication with a two-dimensional perovskite light source
Two-dimensional organic–inorganic hybrid perovskite (2D-OIHP) quantum wells are emerging as promising light sources for quantum communication technologies, owing to their ability to generate polarizat...
Confinement-induced collective motion in suspensions of run-and-tumble particles
Collective motion is ubiquitous in active systems at all length and time scales. The mechanisms behind such collective motion are usually alignment interactions between active particles, effective ali...
Mechanisms of free O–H relaxation at the air–water interface revealed by machine learning-accelerated molecular dynamics simulation
Vibrational sum-frequency generation (VSFG) spectroscopy has been widely used to investigate the unique vibrational relaxation dynamics of free O–H groups at the air–water interface. However, there ha...
Predictive correlation and mechanistic understanding of ice nucleation in cryoprotective solutions
Ice crystallization remains a fundamental barrier to successful cryopreservation, with cryoprotective agents (CPAs) employed to suppress ice nucleation. However, CPA development has been largely empir...
Optimal initial condition sampling for multi-configurational Ehrenfest dynamics
The multi-configurational Ehrenfest (MCE) method offers a promising trajectory-based alternative to exact quantum dynamics for simulating non-adiabatic transitions, combining quantum and semiclassical...
The role of ring puckering and non-covalent interactions in the conformational chirality of 2,5-diketopiperazines with identical residues: A theoretical study
2,5-Diketopiperazines (DKPs) are the smallest cyclic peptides whose six-membered ring can pucker and thus generate conformational chirality in symmetric scaffolds. Here, we investigate how non-covalen...
A general method for constructing and searching conformations in molecular rings: From Cremer–Pople coordinates to 3D geometries
We present a general framework to construct and systematically search for ring conformations based on Cremer–Pople (CP) coordinates. To our knowledge, this is the first algorithm that provides reasona...
The role of the parameter landscape in Hartree–Fock quantum computing benchmarks
Google AI Quantum and Collaborators benchmarked the Google Sycamore quantum processor by showing that accurate estimates of the one-electron reduced density matrix could be reproduced for a classicall...
Conductometric study of cellulose phosphate screening with divalent Ca2+ ions
Despite the relevance and abundance of studies on ion exchange processes, the current understanding of actual ionic interactions with charged moieties on the stationary phase is wanting in specificity...
Tip-enhanced sum frequency generation spectroscopy using temporally asymmetric pulse for detecting weak vibrational signals
Vibrational sum frequency generation (SFG) spectroscopy is a powerful technique for investigating molecular structures, orientations, and dynamics at surfaces. However, its spatial resolution is funda...
Negative marginal densities in mixed quantum–classical Liouville dynamics
The mixed quantum–classical Liouville equation (QCLE) provides an approximate perturbative framework for describing the dynamics of systems with coupled quantum and classical degrees of freedom of dis...
Isochoric deformation of molecular glasses
Brittleness of molecular glasses precludes studying their behavior under large deformations; thus, the latter has only been studied for polymeric glasses. This leaves the question of which observed ef...
The quantum method of planes-local pressure definitions for machine learning potentials
Stress, or pressure, is a central quantity in engineering and remains vital in molecular modeling. However, the commonly used virial stress tensor is invalid for an inhomogeneous fluid, which is essen...
Analytical nuclear second derivatives for frozen-density embedding employing self-consistent field methods
We report the derivation and implementation of analytical nuclear ground-state second derivatives for uncoupled frozen-density embedding (FDEu) within Hartree–Fock and Kohn–Sham density functional the...
Planar hexacoordinate sulfur and selenium
Planar hexacoordinate atoms are challenging to achieve. The first planar hexacoordinate sulfur and selenium (phS/Se) X©Li6H62− (X = S, Se) clusters were predicted. High-level quantitative calculations...
Structure and dynamics of sulfur dioxide in water
Sulfur dioxide (SO2) aqueous solutions are pivotal in atmospheric chemistry and geochemistry and have industrial relevance. However, full characterization of the microscopic behavior of SO2–H2O mixtur...
Accurate diabatic potential energy model for NO3 including spin–orbit coupling
Spin–orbit (SO) coupling effects can play an important role in the accurate theoretical treatment of the quantum dynamics and the spectroscopy of molecular systems. It often goes hand in hand with vib...
Brownian dynamics simulations of electric double-layer capacitors with tunable metallicity
We introduce an efficient description of electrodes, characterized by their Thomas–Fermi screening length lTF inside the metal, for Brownian dynamics (BD) simulations of capacitors. Within a Born–Oppe...