The Journal of Chemical Physics
Articles in this Issue
Boroxol ring dissolution in molten and glassy B2O3 by neutron and x-ray diffraction difference methods
The structure of 11B2O3 boron oxide glass and its liquid have been measured over a wide temperature range by pulsed neutron diffraction, from T = 14 K up to 1500 K. Contrary to prior neutron scatterin...
Photoionization-induced charge separation for efficient solar energy conversion
The most important primary process in solar energy conversion systems is photo-induced charge separation. This Perspective summarizes our current understanding of the photoionization-induced charge se...
Oxygen K-edge inner-shell calculations of polymers in solutions realized by the extraction of local structures from molecular dynamics simulations
Inner-shell quantum chemical calculations of large molecular systems, such as polymers and soft matter in solution, were performed to understand the phase transition dynamics of these systems using so...
On the performance of QTP functionals applied to second-order response properties
Correlated orbital theory (COT) is an exact one-particle treatment that adds essential electron correlation into its molecular orbitals, potentially reducing correlated treatments of response properti...
State selective preparation and nondestructive detection of trapped O2+
The ability to prepare molecular ions in selected quantum states enables studies in areas such as chemistry, metrology, spectroscopy, quantum information, and precision measurements. Here, we demonstr...
Development of interatomic potential suitable for molecular dynamics simulation of Ni oxidation and Ni–NiO interface
Large-scale molecular dynamics (MD) simulations enabled by computationally efficient semiempirical potentials are an invaluable tool for materials modeling. In the case of metallic alloys, embedded at...
Autonomous walking dynamics of a nanorobot on a nanopore track driven by salt concentration gradients
The walking of a nanorobot with DNA legs requires a preset track to serve as footholds for the DNA legs and a track-matched driving mechanism to propel the nanorobot. Recently, a newly suggested track...
RADE: A reduced approach to density-functional expansion
Density-functional theory (DFT) has become an extensively and successfully used tool in the studies of molecules and materials. However, DFT remains computationally expensive, especially for exploring...
Correlating the low-temperature photoluminescence with electron transport properties in cerium oxide thin film
The complex interaction between the intrinsic and extrinsic state variables of strongly correlated insulator thin films is drawing interest as it shows memristive behavior that may be applicable to ne...
Automated search of minimum-energy conical intersections with projected metadynamics
We present a new method for the automated search of minimum-energy conical intersections (MECIs) based on metadynamics. In this method, two independent forces are constructed and projected into the mi...
Fast passage effect in cw-ODMR of an ensemble of NV− centers
A rapid scan technique of the magnetic field has been developed to improve excitation efficiency in continuous wave (cw)-electron spin resonance. The resulting passage effects induce significant respo...
Nonlinear Kondo transport through serially coupled double quantum dots
We study the transport property through the serially coupled double quantum dots (DQDs) system with Kondo resonance based on the dissipation equation of motion theory. A nonlinear behavior of the tran...
Theoretical study of the structure and vibrational sum frequency generation spectroscopy of liquid–vapor interface of aqueous acetic acid
We have investigated the liquid–vapor interface of aqueous acetic acid solution through calculations of the structure and vibrational sum frequency generation (VSFG) spectra of the interfaces for vary...
Considerable spin asymmetry of deep valence states induced by partial neutralization of charged SrTiO3(011) surfaces
Recently, spin asymmetry in O 2p related deep valence states was evidenced in SrTiO3(001) [Popescu et al., Phys. Scr. 99(10), 105925 (2024)]. In this work, we report the detection of a much higher (ab...
Shock compression of liquefied gases: Molecular dissociation and radiance change at the sample/LiF interface
This study investigates the behavior of nitrogen and other liquefied gases under shock compression, with a focus on temperature variations and molecular dissociation. Through dynamic compression exper...
Polyampholyte sequence controls the type of electrostatic coil-globule transition in good solvent
Coarse-grained molecular dynamics simulations are employed to explore the conformational behavior of globally neutral polyampholytes under good solvent conditions. The interplay between non-Coulomb re...
Data-driven signal-to-noise enhancement in scattering near-field infrared microscopy
This study introduces a machine-learning approach to enhance signal-to-noise ratios in scattering-type scanning near-field optical microscopy (s-SNOM). While s-SNOM offers a high spatial resolution, i...
Superoxide anion (O2−) collisions with CO2 molecules in the energy range of 50–950 eV
A novel gas-phase molecular scattering study is reported for O2− collisions with CO2 for impact energies ranging from 50 to 950 eV in the lab frame. The absolute total electron detachment, relative to...
When theory meets experiment: What does it take to accurately predict 1H NMR dipolar relaxation rates in neat liquid water from theory?
In this contribution, we compute the 1H nuclear magnetic resonance (NMR) relaxation rate of liquid water at ambient conditions. We are using structural and dynamical information from Coupled Cluster M...
Combining crystal planes and heterojunctions of ZnS/SnS2 boosts photocatalytic performance
A reasonable construction of hybrid heterogeneous photocatalysts possessing fast charge separation and transfer and visible light utilization ability is of great significance for enhancing and achievi...
Investigation on phase formation and thermoelectric transport properties of CoTe2–CoSe2 solid solution alloys
CoTe2 and CoSe2 alloys have garnered considerable attention in thermoelectric applications due to their high electrical conductivity, tunable electronic properties, and potential for high power factor...
Electric-dipole-momentum sensitive Coulomb explosion in doubly ionized CO dimer and trimer: An environmental effect at molecular-scale
Molecular clusters are aggregates of molecules weakly bound by the van der Waals force between molecules. Removing one electron from each constitutive molecule results in van der Waals bond cleavages...
Microscopic dynamics of enhanced glass-forming ability with minor oxygen addition in bulk metallic glasses
Minor oxygen addition has been proposed as a promising strategy to enhance the performance of metallic glasses, particularly their glass-forming ability. In this work, we investigate the microscopic d...
Influence of surface chemistry on Li nucleation energetics on graphene-based surfaces
Lithium metal is a promising high-capacity anode material for solid-state batteries, but it typically suffers from poor cyclability. Carbon scaffold hosts have the potential to improve this performanc...
Comparative study on charge photogeneration dynamics of Y small molecule and polymerized Y small molecule based polymer solar cells
Understanding charge photogeneration processes in polymer solar cells utilizing polymerized Y-molecule acceptors (PYMAs) is of great importance for design and optimization of high-performance solar ce...