The Journal of Chemical Physics
Articles in this Issue
Interfacial thermal conductance between a polyethylene glycol polymer chain and water: A molecular dynamics study
Understanding interfacial heat transfer between polymers and water is crucial for the design of biomaterials, drug delivery platforms, and nano-fluidic systems. In this study, we employed all-atom mol...
The transfer tensor method: An analytical study case
The transfer tensor method (TTM) is a versatile tool for analyzing and propagating general open quantum systems. It captures in a compact manner all memory effects in a non-Markovian system through a...
On intermolecular interactions in the Hamiltonian used in polaritonic chemistry
Experiments have shown that strong coupling between molecular excitations and a mode of a Fabry–Pérot cavity can significantly alter molecular properties, such as reaction rates and equilibrium consta...
q-vSZPs: A polarized, adaptive minimal Gaussian basis set for the elements <i>Z</i> = 1–86 designed for efficient mean-field electronic structure calculations
We present q-vSZPs, a polarized, environment-adaptive minimal Gaussian basis set parameterized for elements Z = 1–86 (excluding lanthanides) and designed for efficient mean-field quantum-mechanical ca...
Unbiased exploration of the transition region in ice nucleation using the <i>NpH</i> ensemble
In this work, we employ the isenthalpic–isobaric (NpH) ensemble to sample the transition region of ice nucleation without any external bias, thereby avoiding potentially artificial memory effects intr...
Para–ortho H2 conversion in collisions with NO: A surprising mechanism
Molecular hydrogen exists in two kinds, para-H2 and ortho-H2, which act as distinct molecules in many physical and chemical processes. Their interconversion is extremely slow but can be catalyzed by c...
Toward viable H2 storage in Ca decorated low-dimensional materials with insights from reference quantum Monte Carlo
Hydrogen technology is set to be a key energy alternative for mitigating pollution and reducing CO2 emissions. However, the current storage mechanism of hydrogen molecules in carbon fiber tanks detrac...
Exploring flat multi-minima potential energy surface by matrix isolation IR spectroscopy: Revisiting methanol–H2S complex
An extensive potential energy surface search of the methanol–H2S binary complex reveals four distinct conformers (two each of S–H⋯O and O–H⋯S H-bonded) within a small energy window (binding energies w...
Validating orbital-optimized linearized coupled-cluster theory for high-accuracy thermochemistry and spectroscopy of prototypical π-systems: Ethylene and its ions
High-level ab initio estimates for the equilibrium structure (rCC = 1.330 79 ± 0.000 31 Å, rCH = 1.080 75 ± 0.000 21 Å, and αCCH = 121.423° ± 0.023°), the adiabatic ionization energy (10.52 eV), and t...
Infrared spectroscopy of H3+ and Hn+ ions in helium nanodroplets
This work reports the infrared laser spectroscopic study of the H3+ and Hn+ (n = 5, 6, 7, 9) ions in helium droplets. The ions were produced upon electron impact ionization of helium droplets and char...
The electron affinity and ionization potential of the solvated uranyl from the quantum embedding approach
The quantum embedding approach offers an efficient way for large-scale electronic-structure calculations, enabling reductions in computational cost while retaining high-level accuracy. This aspect is...
Isomer effects in orbital-resolved photoionization cross sections of C2H4O2: Role of continuum dynamics and shape resonances
We present ab initio calculations of total and orbital-resolved photoionization cross sections for the C2H4O2 isomers glycolaldehyde, acetic acid, and methyl formate from threshold up to 40 eV. The ca...
Canonically consistent quantum master equation for proton-transfer reactions
The canonically consistent quantum master equation (CCQME) method to treat system–bath dynamics is used to describe intramolecular proton transfer in the thioacetylacetone molecule (TAA, C5H8OS), mode...
Tracking water vapor homogeneous nucleation and droplet growth with spectroscopy and holography in a free expansion cloud chamber
We use a newly commissioned rapid expansion aerosol chamber facility to study the homogeneous nucleation of water vapor to form liquid droplets. We perform high-speed measurements to track the partiti...
Publisher’s Note: “Efficient spectra from atomistic simulation: A generalized master equation study of the air–water interface” [J. Chem. Phys. 163, 244709 (2026)]
Toward more accurate natural orbital functional approximations: Including 4-index cumulant contributions
Accurate modeling of bond breaking remains a central challenge for reduced density matrix functional theory (RDMFT). Although some modern functionals can yield reasonably accurate dissociation energie...
Theoretical analysis of high-order harmonic generation from the modeled molecular nanoring by an intense mid-infrared laser
High-harmonic generation (HHG) from an idealized theoretical model of the molecular nanoring is numerically investigated by using an intense mid-infrared laser pulse. The resultant nonperturbative HHG...
Achieving selective photochemistry on a metal surface by tuning the aromatic core
On-surface photochemistry provides a non-thermal strategy that can circumvent the side reactions and structural defects associated with thermal activation, enabling enhanced control over surface react...
Study on the structural stability and electrochemical behavior of high voltage LiNi0.5Mn1.5O4 spinel cathode materials based on aluminum site regulation
At high operating voltages, high-voltage spinel LiNi0.5Mn1.5O4 (LNMO) undergoes serious lattice distortion and Jahn–Teller effect, accompanied by slow Li+ diffusion kinetics, which greatly hinders its...
Potential structure induced effects of the hairpin motif in RNA to form the phase separated droplet like associate in different solution condition
Reversible associations of RNAs among themselves, or with RNA binding proteins through the process of phase separation, are found to be important in many different cellular contexts, including cellula...
Inelastic scattering of H2CCO ketene induced by He atoms and non-LTE analysis
This work deals with the rotational inelastic scattering of ketene (H2CCO) by helium atoms. A new three-dimensional potential energy surface is computed by adopting the explicitly correlated coupled c...
Mesoscale dynamics and the microscopic origin of the <i>Q</i> 0-mode in molecular liquids: A molecular dynamics study of tetrahydrofuran
We investigate the microscopic origin of collective dynamics in molecular liquids at intermediate (mesoscale) length scales using large-scale molecular dynamics simulations of tetrahydrofuran (THF). I...
Single-molecule surface-enhanced Raman scattering: From exceptional sensitivity to reliable interpretation
Single-molecule surface-enhanced Raman scattering (SM-SERS) should no longer be judged mainly by whether it can detect Raman signals from individual molecules but by what conclusions those signals can...
Analysis of a non-LTE hypersonic spectrum of ethylene between 5880 and 6200 cm−1
Hydrocarbons are partly responsible for the opacity of warm Jupiters’ atmospheres in the infrared. Laboratory high-resolution spectroscopic data, including hot band rovibrational transitions, are cruc...
The effect of van der Waals interaction on the microstructure of EPD deposits: A simulation study
Electrophoretic deposition is a method of choice for generating coatings thanks to its ease of implementation and its ability to produce coatings of relatively large thicknesses in a single-step proce...