The Journal of Chemical Physics
Articles in this Issue
Strong coupling assisted high-Q and giant chiroptical responses at near-ultraviolet frequency in planar metasurfaces
Circular dichroism (CD) spectroscopy represents a crucial technique for probing the structural details of chiral molecules. In recent years, emerging chiral metasurfaces have emerged as a promising pl...
Longitudinal and transverse excitations: How nominally forbidden signals can be detected in autocorrelation functions relevant to liquids dynamics
This work provides evidence for the crucial role played by the self-part of functions as important as the dynamic structure factor S(Q, ω) and the spectrum of the transverse current autocorrelation CT...
A simulation-based comparative study on the reaction-controlled terminal relaxation of associative and dissociative CANs using a mesoscopic coarse-grained single-chain model
Covalent adaptable networks (CANs) are polymer networks that engage in chemical reactions. Their dynamic covalent linkages permit topology fluctuations, making them processable. Here, we demonstrate t...
Response properties from frozen-density embedding approximate second-order coupled-cluster theory
We present an implementation of the coupled frozen-density embedding (FDEc) formalism for the calculation of ground-state and excited-state properties, linear-response properties, and transition momen...
Femtosecond-and-atom-resolved solvation dynamics of a Na+ ion in a helium nanodroplet
Recently, it was shown how the primary steps of solvation of a single Na+ ion, instantly created at the surface of a nanometer-sized droplet of liquid helium, can be followed at the atomic level [Albr...
Response to “Comment on ‘A random batch Ewald method for charged particles in the isothermal–isobaric ensemble’” [J. Chem. Phys. 162, 177101 (2025)]
Fractional differentiation method: Application to the trapping reactions in the comb-like structures with relaxation
The theory of subdiffusion and reactions occurring in confined domains such as comb structures has widespread applications in various fields of science. We study trapping diffusion-controlled reaction...
Ensemble density functional theory with spherically symmetric densities
The spherical ensemble theory of excited states is developed. The Hohenberg–Kohn theorems are extended to ensembles with spherically symmetric densities via constrained search, and spherical ensemble...
Evaluating wavefunction methods, the counterpoise correction, and the frozen core approximation for the optimization of van der Waals dimers
A number of benchmarking studies have assessed the accuracy of various electronic structure methods for computing the interaction energies of van der Waals dimers, but fewer have systematically assess...
A strict and internally consistent diabatic representation for coupled <i>N</i>-state diatomics: A hybrid asymptotic-property-based diabatization method
A robust regularization procedure for the radial non-adiabatic coupling (NAC) elements of the diatomic nuclear kinetic energy operator for the N-state diatomic problem is presented. This method ensure...
Adsorption and reaction of 2-methylbenzimidazole molecules on a partially oxidized Cu(110) surface
N-Heterocyclic carbenes (NHCs) have emerged as a promising candidate for functionalizing and modifying metal surfaces. Despite extensive research, the influence of oxides, which frequently occur on me...
Hydrogen-atom-assisted thione–thiol tautomerization of thiourea derivatives in <i>para</i>-H2 matrix
Thiourea (TU) and its N-methylated derivative, N-methyl thiourea (NMTU), were exposed to H atoms generated in cryogenic para-H2 matrices. The reactions were followed online by FT-IR spectroscopy. The...
Quantum electrodynamics formulation of multidimensional spectroscopy
We present a description of multidimensional spectroscopy, where all the light pulses are treated quantum-mechanically and the signal is expressed as a quantum dynamical map of the broadband light fie...
Ag/Cu2O nanoarray sensors for rapid detection of Bio-H2S in human blood
The concentration of hydrogen sulfide (H2S) in human blood is closely associated with various chronic diseases. Therefore, it is imperative to design a sensor that can conveniently, rapidly, and accur...
Analysis of variants of non-adiabatic ring polymer molecular dynamics for calculating excited state dynamics
The non-adiabatic ring polymer molecular dynamics (NRPMD) method, which combines the path-integral ring polymer molecular dynamics framework for the nuclei with the Meyer–Miller–Stock–Thoss mapping of...
Low energy electron induced fragmentation of hot asparagine and aspartic acid molecules
Asparagine (Asn) and aspartic acid (Asp) are not only amino acids found in proteins but also building blocks for synthesis of eco-friendly polymers with techniques such those in which electrons play a...
Comment on “A random batch Ewald method for charged particles in the isothermal–isobaric ensemble” [J. Chem. Phys. 157, 144102 (2022)]
On the modeling of hydrocarbon combustion in external electric fields with reactive molecular dynamics
The use of electric fields may provide a mechanism to enable fuel-flexible technologies in aviation. The development of such technologies requires methodologies able to accurately quantify electric fi...
Data-driven discovery of single-atom catalysts for CO2 reduction considering the pH-dependency at the reversible hydrogen electrode scale
The electrochemical carbon dioxide reduction reaction (CO2RR) represents a promising approach to mitigating climate change and addressing energy challenges by converting CO2 into value-added chemicals...
Dynamics of an active chiral polymer in shear flow
We explore the complex formation of an active flexible polymer chain in linear shear flow by using monomer-resolved Brownian dynamics simulations in two spatial dimensions. The chiral head monomer is...
Exact constraint of density functional approximations at the semiclassical limit
We introduce the semiclassical limit to electronic systems by taking the limit ℏ → 0 in the solution of Schrödinger equations. We show that this limit is closely related to one type of strong correlat...
Superfluidity of quasi-2D 4He droplets on graphite
The superfluid response of nanoscale size quasi-2D 4He droplets adsorbed on a graphite substrate is investigated by computer simulations. It is found that clusters comprising as few as 7 atoms are sta...
Two-dimensional infrared spectroscopy using a fast-scanning interferometer and chirped pulse upconversion at 100 kHz
We report on a 100-kHz two-dimensional infrared (2DIR) spectrometer in the pump–probe geometry, which we apply to the measurement of the 2DIR spectrum of carboxyhemoglobin. The probe pulses are spectr...
Elastic and exchanged atom–molecule collisions in 4He–4He–X (X = 40K, 85Rb, 133Cs) systems at low energy
We investigate the low-energy collision properties of the 4He–4He–X (X = 40K, 85Rb, 133Cs) systems using the R-matrix propagation method within the hyperspherical coordinate framework. The atom–dimer...
Ultrafast vibrational spectroscopic analysis of the ubiquitous precatalyst [Mn2(CO)10] in different solvents
Infrared (IR) absorption and time resolved IR (IRpump–IRprobe, 2D-IR) spectroscopies have been combined to study the vibrational dynamics and solvent interactions of the carbonyl ligand stretching vib...