The Journal of Chemical Physics
Articles in this Issue
Universal diabatic representation of operators using C<i>n</i>v/D<i>n</i>h symmetry. I. General derivation
The diabatic representation of operators of any irreducible representation is derived for the Cnv and the Dnh symmetry groups. Both Jahn–Teller and pseudo Jahn–Teller systems are considered. The resul...
Construction of strongly orthogonal geminals and group functions with general spinorbitals
Ab initio variational treatment of the antisymmetrized product of strongly orthogonal geminals (APSG) allowing for full mixing of singlet and triplet geminals, presented in our previous study [Nakatan...
Molecular-sized bubbles in a liquid: Free energy of formation beyond the capillarity approximation
We investigate the transient bubbles that spontaneously appear in a simple liquid using molecular simulations. The objective is to deduce the free-energy of formation of the bubbles W(s) from the bubb...
Dynamical classification of metallic supercooled liquids: Critical cooling rates and entropic signatures
Using molecular dynamics simulations, we systematically investigate supercooled liquids formed at cooling rates below and above the critical cooling rate (CCR). By analyzing the distribution of short-...
Simulation of pulsed dynamic nuclear polarization in the steady state
In pulsed dynamic nuclear polarization (DNP), enhancement of bulk nuclear polarization requires the repeated application of a microwave pulse sequence. So far, analysis of a one-time transfer of elect...
Implicit neural representations for chemical reaction paths
We show that neural networks can be optimized to represent minimum energy paths as continuous functions, offering a flexible alternative to discrete path-search methods such as Nudged Elastic Band (NE...
Ultrafast photodissociation dynamics of dichloromethane on three-dimensional potential energy surfaces and its Coulomb explosion signature
We present efficient and reliable molecular dynamics simulations of the photodissociation of dichloromethane, followed by Coulomb explosion. These simulations are performed by calculating trajectories...
Sub-picosecond photoinduced hole and electron transfer of water-soluble graphitic carbon nitride in the presence of tryptophan and methyl viologen dichloride
The electron and hole extraction kinetics are fundamental processes in graphitic carbon nitride related materials and play important roles in their applications. Herein, we designed two systems, water...
Role of small additive particles in hexagonal structure formation by colloidal heteroepitaxy
In an experiment, two types of hexagonal structures, the primitive translation vector of which was parallel to that of substrate or rotated by 30°, were generated during colloidal heteroepitaxy. When...
Imperfect diffusion-controlled reactions on a torus and on a pair of balls
We employ a general spectral approach based on the Steklov eigenbasis to describe imperfect diffusion-controlled reactions on bounded reactive targets in three dimensions. The steady-state concentrati...
Impact of the damping function in dispersion-corrected density functional theory on the properties of liquid water
Accounting for dispersion interactions is essential in approximate density functional theory (DFT). Often, a correction potential based on the London formula is added, which is damped at short distanc...
Charge regulation effects on colloidal mixture nanoparticles
Changes in pH within a system containing dissociable sites affect the protonation and deprotonation of these groups, thereby influencing their physical properties. In response, the system modifies the...
Mass transport in LiBr–H2O solutions: Coupling between diffusion, thermodiffusion, and composition
We present an experimental investigation of mass transport phenomena in aqueous lithium bromide (LiBr–H2O) solutions, focusing on both molecular diffusion and thermodiffusion (Soret effect). Our resul...
Temperature-induced structural evolution in liquid Bi86.8Au13.2 alloy
Temperature-induced structural evolution of a liquid Bi86.8Au13.2 alloy has been investigated by combining in situ high-energy x-ray diffraction with ab initio molecular dynamics simulations. It shows...
Theoretical study on the effects of N-confused and substituted groups on ESIPT mechanism and photophysical properties of NCTPP derivatives
Recently, the solvation preferences of N-confused tetraphenylporphyrin (NCTPP) within dichloromethane mixed solvent systems have been investigated. Findings indicate that the significance of interacti...
Critical role of dynamic structure on ion migration in H2V2O5 cathode material for rechargeable batteries
Understanding ionic migration mechanisms in solid-state materials is of paramount importance for advancing rechargeable batteries technologies. Combining first-principle calculations and ab initio mol...
Quantitative consistency between the intensity and phase-resolved sum frequency generation vibrational spectra of the air/neat-water interface
We report the first sub-1 cm−1 resolution high-resolution broadband sum-frequency generation vibrational spectroscopy ssp intensity spectra of the air/neat-water interface across the 1500–3900 cm−1 sp...
Revisiting shooting point Monte Carlo methods for transition path sampling
Rare event sampling algorithms are essential for understanding processes that occur infrequently on the molecular scale, yet they are important for the long-time dynamics of complex molecular systems....
Intermolecular bending states and tunneling splittings of water trimer from rigorous 9D quantum calculations. II. Characterization of the states
In a recent work, we reported on the computation of intermolecular bending states in water trimer, a 9D problem when the monomers are treated as rigid and the intermonomer distances are fixed. In this...
Toward <i>ab initio</i> realizations of Collins’s conjecture
An ab initio approach formulated under an entropy-inspired repartitioning of the electronic Hamiltonian is presented. This ansatz produces orbital eigenvalues each shifted by entropic contributions ex...
Ionization and rotational wave packet dynamics of near-prolate top NO2 in an intense laser field
We examine the ionization of NO2 in an ultrashort-pulsed near-IR intense laser field (790 nm, 100 fs, 8 × 1013 W/cm2) by recording the NO2+ yield as a function of time delay between a pump laser pulse...
Erratum: “Cold H + O2 collisions: Impact of resonances, geometric phase, and alignment” [J. Chem. Phys. 162, 074301 (2025)]
Parameterized attenuated exchange for generalized TDHF@<i>v</i> <i>W</i> applications
Building upon our previously developed time-dependent Hartree–Fock (TDHF)@vW method, based on many-body perturbation theory and, specifically, the Bethe–Salpeter Equation (BSE), we introduce a paramet...
Assaying the nature of the chemical bond by visualizing and counting the electrons with negative energies
We propose here a new unbiased theoretical method to assay the nature of the chemical bond. It relies on the graphical representation of the local electron energy density H(r) and on the quantitative...
Experimental study on collision-induced rotational energy transfer between D2(1, 15) and N2
The ro-vibrationally excited state D2(X1∑g+, v = 1, J = 15) was prepared using stimulated Raman pumping, and its collisional rotational relaxation behavior with D2 and N2 molecules was experimentally...