The Journal of Chemical Physics
Articles in this Issue
Decoherence and vibrational energy relaxation of the electronically excited PtPOP complex in solution
Understanding the ultrafast vibrational relaxation following photoexcitation of molecules in a condensed phase is essential to predict the outcome and improve the efficiency of photoinduced molecular...
Using pretrained graph neural networks with token mixers as geometric featurizers for conformational dynamics
Identifying informative low-dimensional features that characterize dynamics in molecular simulations remains a challenge, often requiring extensive manual tuning and system-specific knowledge. Here, w...
Time-resolved vibronic spectra with nuclear–electronic orbital time-dependent configuration interaction
Time-resolved spectroscopy is an important tool for probing photochemically induced nonequilibrium dynamics and energy transfer. Herein, a method is developed for the ab initio simulation of vibronic...
Molecular dynamics simulations of functionalized hBN nanopores in water: <i>Ab initio</i> force field and implications for water desalination
Heteropolar two-dimensional materials, including hexagonal boron nitride (hBN), are promising candidates for seawater desalination and osmotic power harvesting, but previous simulation studies have co...
Interstellar spectroscopic detection of HC(S)NC and DC(S)NC
The detection of HC(S)CN in TMC-1 suggests that HC(S)NC may also exist. To aid in its possible detection, HC(S)NC and its deuterated isotopologue DC(S)NC were investigated via high-level ab initio met...
How well do empirical molecular mechanics force fields model the cholesterol condensing effect?
Membrane properties are determined in part by lipid composition, and cholesterol plays a large role in determining these properties. Cellular membranes show a diverse range of cholesterol compositions...
Extending Badger's rule. I. The relationship between energy and structure in hydrogen bonds
We derive a new expression for the strength of a hydrogen bond (VHB) in terms of the elongation of the covalent bond of the donor fragment participating in the hydrogen bond (ΔrHB) and the intermolecu...
Nature and stability of the chemical bond in H3C–XHn (XHn = CH3, NH2, OH, F, Cl, Br, I)
We have quantum chemically analyzed the trends in bond dissociation enthalpy (BDE) of H3C–XHn single bonds (XHn = CH3, NH2, OH, F, Cl, Br, I) along three different dissociation pathways at ZORA-BLYP-D...
Rationalizing protein–ligand interactions via the effective fragment potential method and structural data from classical molecular dynamics
The Effective Fragment Potential (EFP) method, a polarizable quantum mechanics-based force field for describing non-covalent interactions, is utilized to calculate protein–ligand interactions in seven...
Molecular dynamics investigation of structural, thermal, and dynamic properties of maghemite through thermal cycling
We analyzed the thermal, structural, and dynamic properties of maghemite using classical molecular dynamics, focusing on bulk and nanoparticle systems. We explored their behavior when heated to high t...
Isovalent substitution-induced pseudodoping in ZrxTi1−xSe2 transition metal dichalcogenides
The crystal and electronic structure of ZrxTi1−xSe2 (0 &lt; x &lt; 1) compounds and their electrical resistivity have been studied in detail for the first time. A combination of soft x-ray spe...
Erratum: “Exciton and biexciton transient absorption spectra of CdSe quantum dots with varying diameters” [J. Chem. Phys. 160, 014708 (2024)]
Slowly quenched, high pressure glassy B2O3 at DFT accuracy
Modeling inorganic glasses requires an accurate representation of interatomic interactions, large system sizes to allow for intermediate-range structural order, and slow quenching rates to eliminate k...
Analysis of intramolecular modes of liquid water in two-dimensional spectroscopy: A classical hierarchical equations of motion approach
Two-dimensional (2D) vibrational spectroscopy is a powerful means of investigating the structure and dynamics of complex molecules in condensed phases. However, even in theory, analysis of 2D spectra...
Multiple and transforming vibrational identities of atoms in amorphous solids
Identifying the diverse roles of disorderly packed atoms inside an amorphous solid has been a highly pursued but daunting task in glass physics. By analyzing the full-frequency vibrational modes of a...
How to correct Ehrenfest nonadiabatic dynamics in open quantum systems: Ehrenfest plus random force (E + <i>σ</i>) dynamics
One key challenge in the study of nonadiabatic dynamics in open quantum systems is to balance computational efficiency and accuracy. Although Ehrenfest dynamics (ED) is computationally efficient and w...
Structural evolution of particle configurations: Zero-temperature phases under increasing confinement
In this study, we investigate the phase behavior and structural organization of colloidal particles in a two-dimensional (2D) system under isotropic harmonic confinement using overdamped Langevin dyna...
Mixed atomistic–implicit quantum/classical approach to molecular nanoplasmonics
A multiscale quantum mechanical (QM)/classical approach is presented that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticl...
Low-energy electron driven reactions in 2-bromo-5-nitrothiazole
Thiazole derivatives are biologically relevant molecules, used also in pharmaceutical applications. Herein, we report results for electron attachment to 2-bromo-5-nitrothiazole (BNT) in the gas phase....
Exploring low barrier quantum tunneling and structural planarity in 3-methylstyrene conformers: Insights from microwave spectroscopy
The first ground-state rotational spectrum of 3-methylstyrene (3MS) was measured by Fourier transform microwave spectroscopy under supersonic jet-cooled conditions. Transitions were assigned for two c...
Hydroxysilylene (HSi–OH) in the gas phase
The hydroxysilylene (HSiOH) molecule has been spectroscopically identified in the gas phase for the first time. This highly reactive species was produced in a twin electric discharge jet using separat...
Alchemical harmonic approximation based potential for iso-electronic diatomics: Foundational baseline for Δ-machine learning
We introduce the alchemical harmonic approximation (AHA) of the absolute electronic energy for charge-neutral iso-electronic diatomics at fixed interatomic distance d0. To account for variations in di...
A NiAl-layered double hydroxides memristor with artificial synapse function and its Boolean logic applications
In the era of artificial intelligence, there has been a rise in novel computing methods due to the increased demand for rapid and effective data processing. It is of great significance to develop memr...
Entropy-based methods for formulating bottom-up ultra-coarse-grained models
Bottom-up coarse-grained (CG) modeling is an effective means of bypassing the limited spatiotemporal scales of conventional atomistic molecular dynamics while retaining essential information from the...
Optimizing oil–water separation using fractal surfaces
Oil has become a prevalent global pollutant, stimulating the research to improve the techniques to separate oil from water. Materials with special wetting properties—primarily those that repel water w...