The Journal of Chemical Physics
Articles in this Issue
Mode-specific low barrier tunneling dynamics in the à state of formaldehyde: The <i>ν</i>1 fundamental and <i>ν</i>4 + <i>ν</i>5 combination levels
We present a joint experimental and theoretical study of mode-specific tunneling splittings in the à state of formaldehyde. We report the first observation of the symmetric CH stretch fundamental lev...
Steady-state free precession NMR in the presence of heteronuclear couplings and decoupling: More than meets the eye
Fourier Transform (FT) has been a mainstay of analytical 13C/15N NMR. On the other hand, it has been shown that Steady-State Free Precession (SSFP) experiments, which depart from this scheme, can, und...
Probing nuclear quantum effects in HCl clusters with high accuracy machine learning potentials
Nuclear quantum effects (NQEs) in hydrogen chloride (HCl) clusters up to the trimer are investigated using a combination of robust path integral simulations and highly accurate machine-learning potent...
The thermoelectric transport properties in strongly correlated single quantum dot with splitting spin
We study properties of thermocurrent through a single quantum dot (QD) system, which has an energy difference between levels of the spin-up and the spin-down as well as a Coulomb interaction between t...
Ligand effects on the angular momentum fine structure of CdTe quantum dots
Ligand effects on the angular momentum fine structure of 3.2 nm diameter CdTe quantum dots have been studied using room temperature static spectroscopy and lifetime measurements. This study focuses on...
Optimizing thermoelectric efficiency in Sn-doped Sb2Te3 alloys through Se alloying by modulating carrier and phonon transport
Sb2Te3-based alloys have attracted considerable attention owing to their favorable thermoelectric transport properties in the mid-temperature range. Herein, the thermoelectric transport properties of...
Realistic vibronic modeling of H and J excitonically coupled dimers benchmarked with femtosecond stimulated Raman spectroscopy
Coupling between vibrations and electronic excitations in molecular aggregates is a critical issue in energy transfer and exciton diffusion dynamics in light-harvesting by photosynthetic proteins and...
Ground and excited-state properties of the extended Hubbard dimer from the multichannel Dyson equation
We have recently presented the multichannel Dyson equation as an alternative to the standard single-channel Dyson equation. While the latter involves a single many-body Green’s function, the former us...
Potentials of mean force fail to describe chemical bond-breaking in solution
Many liquid phase studies assume that the potential energy surfaces of reacting molecules are the same as in the gas phase, neglecting complex solvent dynamics that can completely alter the nature of...
Anomalous interplay of confinement, wettability, and salt concentration toward diffusion of saline water in nanochannels
Water, characterized by its anomalous behavior, is a polar fluid whose transport properties can undergo counterintuitive modifications under confinement, especially with solvated microions, resulting...
Influence of counterion valency on the scattering properties of highly charged polyelectrolyte solutions revisited
In light of recent simulations showing the importance of hydration in the thermodynamic properties and structural organization of polyelectrolytes in solution, we revisit small-angle neutron scatterin...
Heterogeneous ice nucleation on model substrates
Ice nucleation is greatly important in areas as diverse as climate change, cryobiology, geology, or food industry. Predicting the ability of a substrate to induce the nucleation of ice from supercoole...
The quantification of polyelectrolyte charge density effect on the chain segment dynamics of polymer nanocomposites of ultra-small nanoparticles
The complexation with ultra-small nanoparticles brings in great opportunity in polymer nanocomposite research due to the significantly varied chain dynamics from their extremely high specific surface...
RANGE: A robust adaptive nature-inspired global explorer of potential energy surfaces
With the growing demand for realistic representations of chemical structures and the advent of exascale computing, the intelligent sampling of potential energy surfaces and efficient identification of...
Successive chiral transfer from molecular to mesoscopic scale in a controlled 2D hierarchical nanostructure on Ag(111)
The understanding of the transferring of chiral information across wide dimensions is vital for both fundamental chemistry and biological processes. In this article, we successfully synthesized large-...
Impact of ligand (OH) deformation on LuOH+ rovibrational spectra
Triatomic cation 175LuOH+, featuring near-degenerate, opposite-parity l-doublets, offers enhanced sensitivity to P- and T-violating interactions. We present ab initio calculations of its electronic st...
Refined approach to cellularization: Going from Heller’s thawed Gaussian approximation to Herman–Kluk’s initial value representation
We present a refined cellularization (Filinov filtering) scheme for the semiclassical Herman–Kluk propagator, which employs the inverse Weierstrass transform and optimal scaling of the cell size with...
Translational dynamics of diatomic molecule in magnetic quadrupole trap
We study the translational motions of homonuclear diatomic molecules prepared in their 3Σ electronic states, deeply bound vibrational states, and rotational states of well-defined parity. The trapping...
Molecular axis distribution moments in ultrafast transient absorption spectroscopy: A path toward ultrafast quantum state tomography
In ultrafast time-resolved experiments with gas phase molecules, the alignment of the molecular axis relative to the polarization of the interacting laser pulses plays a crucial role in determining th...
Formation of hexagonal binary crystals in additive hard disk mixtures
The hard disk model is a foundational system for understanding two-dimensional phase behavior. Its extension to binary mixtures introduces additional structural complexity and kinetic constraints that...
A single-GPU implementation of first-principles molecular dynamics
We present a single-Graphics Processing Unit (GPU) implementation of First-Principles Molecular Dynamics (FPMD) using plane wave basis functions and pseudopotentials, for the NVIDIA CUDA platform. We...
Visualizing host–guest co-assembly of π-expanded radialene macrocycle with C60
In this study, an electron-rich π-conjugated hexameric radialene macrocycle (HRM) was rationally designed and synthesized to function as a host for the encapsulation of electron-deficient fullerene C6...
Bayesian inference of anisotropic 2D small-angle scattering from sparse measurement
We present a Bayesian inference framework for reconstructing anisotropic two-dimensional small-angle scattering (2D SAS) patterns from sparse, noisy, or partially missing data. The method combines a s...
Accurate noncovalent interactions in atomistic systems via quantum Drude oscillators
Accurately modeling polarization and van der Waals (vdW) interactions in atomistic systems typically requires high-level quantum-mechanical methods that are computationally expensive, hence limited in...
Photoinduced electronic excitations drive polymerization of carbon monoxide: A first-principles study
Under pressure, carbon monoxide (CO) transforms into a polymer that can be recovered to ambient conditions. While this transformation can occur without additional stimuli, experimental observations ha...