The Journal of Chemical Physics
Articles in this Issue
Double-quantum two-dimensional electronic–vibrational spectroscopy: Theory. Vibronic coherences in nonadiabatic phenomena
Nonadiabatic phenomena are ubiquitous in polyatomic molecular systems and are responsible for many ultrafast dynamics occurring outside of the Born–Oppenheimer approximation. In particular, electronic...
Nonmonotonic concentration dependence of the self-diffusion coefficient of surfactants in wormlike micellar solutions
We investigate the concentration dependence of surfactant diffusion in wormlike micellar solutions using dissipative particle dynamics simulations. The simulations show that the self-diffusion coeffic...
Scattering-based structural reconstruction by dimensional elevation
This study outlines a conceptually new approach for reconstructing the neutron scattering length density profile, Δρ(r), directly from small-angle neutron scattering (SANS) intensity profiles, I(Q). T...
Size-controlled fabrication of silicon nanopore arrays by silver-assisted chemical etching
Silicon nanopore arrays are widely used in applications such as solution exchange, biomolecule detection, chemical analysis, and plant pathogen detection due to their high stability, long service life...
An iterative and automatic collective variable optimization scheme via unsupervised feature selection with CUR matrix decomposition
Phase transitions frequently involve surmounting significant energy barriers, necessitating the construction of collective variables (CVs) to facilitate enhanced sampling of high-energy structures in...
DNA relaxation dynamics in crowded environments: Influence of PEG molecular weight and viscosity
The coil–globule transition is a key phenomenon in polymer physics, where polymer chains shift between collapsed and extended states. This study investigates the relaxation dynamics of T4 DNA transiti...
Femtosecond laser-induced diffusion and desorption of CO adsorbed on a weak electron–phonon coupling surface: Cu(110)
In this work, we perform molecular dynamics (MD) simulations of CO molecules chemisorbed on Cu(110) under femtosecond laser irradiation. We use the two temperature model and a previously developed pot...
Distinguishing packing configurations of molecular dimers using excited-state absorption peaks in two-dimensional electronic spectra
Packing conformations of molecular aggregates are known to strongly influence the locations and intensities of spectral peaks. Here, we develop the third-order nonlinear spectroscopy signals for a pur...
Acceleration and twisting of neutral atoms by strong elliptically polarized short-wavelength laser pulses
We have investigated non-dipole effects in the interaction of a hydrogen atom with elliptically polarized laser pulses of intensity (0.25–100) × 1014 W/cm2 with about 8 fs duration. The study was perf...
Ultrafast dynamic compression of cyclohexane
Cyclohexane, a key saturated cyclic hydrocarbon in petroleum, is a prospective molecular framework for energetic materials, making its phase diagram a subject of critical interest. Our work pushes the...