The Journal of Chemical Physics
Articles in this Issue
NMR chemical shielding for solid-state systems using spin–orbit coupled ZORA GIPAW
We present an implementation of spin–orbit coupling (SOC) for the computation of nuclear magnetic resonance chemical shielding tensors within linear response theory. Our implementation in the Vienna A...
Accordance of glass formation criteria: Entropic vs structural
Increasing evidences show the significance of low melting entropy in glass formation of substances. Our previous studies have uncovered the strong dependence between melting entropy in the eutectic mi...
The energy landscape of folding in <i>n</i>-C14H30 described by a machine-learned potential
Folding and unfolding in molecules as simple as short hydrocarbons and as complicated as large proteins continue to be an active research field. Here, we investigate folding in n-C14H30 using both den...
Explicitly correlated geminal-based perturbation theory
An explicitly correlated extension of a pair-function based perturbation theory is presented. The reference is obtained as the antisymmetrized product of strongly orthogonal geminals, termed Strictly...
RNA gradients can guide condensates toward promoters: Implications for enhancer–promoter contacts and condensate-promoter kissing
We study how protein condensates respond to a site of active RNA transcription (i.e., a gene promoter) due to electrostatic protein–RNA interactions. Our results indicate that condensates can show dir...
Complex-variable MP2 theory applied to core-vacant states for the computation of Auger spectra
We model Auger spectra using second-order Møller–Plesset perturbation (MP2) theory combined with complex-scaled basis functions. For this purpose, we decompose the complex MP2 energy of the core-hole...
Specific interactions and mechanism of association in highly viscous aldehyde 3-phenylpropanal
In this paper, we investigated the thermal, dynamical, and structural properties, as well as association patterns, in 3-phenyl-1-propanol (3P1Pol) and 3-phenyl-1-propanal (3P1Pal), with special attent...
Modeling the time evolution of the structure factor during polymeric spinodal decomposition using dynamic mode decomposition
The development of the microstructure during polymeric spinodal decomposition can be monitored in real time using small-angle scattering. Information about the microstructure can be deduced from measu...
Directed message passing neural networks enhanced graph convolutional learning for accurate polymer density prediction
Polymer density is a critical factor influencing material performance and industrial applications, and it can be tailored by modifying the chemical structure of repeating units. Traditional polymer de...
Water catalytic effect on the carbinolamine reaction with amine-catalyzed mesoporous silica nanoparticles
The formation of carbinolamine represents the crucial initial step in the aldol reaction, specifically involving the interaction between p-nitrobenzaldehyde and acetone, facilitated by amine-catalyzed...
Atomistically resolved hot exciton relaxation dynamics in CdSe quantum dots: Experiment and theory
Semiconductor quantum dots (QDs) are well known to give rise to a quantum confined structure of excitons. Because of this quantum confinement, new physics of hot exciton relaxation dynamics arises. De...
Theoretical study of Lewis base passivation of <i>p-</i>type surface defects in I–Br mixed-halide tin perovskites
Perovskite–silicon tandem solar cells have attracted considerable attention owing to their high power conversion efficiency (PCE), which exceeds the limits of single-junction devices. This study focus...
Relativistic two-component double ionization potential equation-of-motion coupled cluster with the Dirac–Coulomb–Breit Hamiltonian
We present an implementation of relativistic double ionization potential (DIP) equation-of-motion coupled cluster (EOMCC) with up to 4-hole–2-particle (4h2p) excitations that makes use of the molecula...
Operator forces for coarse-grained molecular dynamics
Coarse-grained (CG) molecular dynamics simulations extend the length and time scales of atomistic simulations by replacing groups of correlated atoms with CG beads. Machine-learned coarse-graining (ML...
Double-hybrid density-functional theory with density-based basis-set correction
We develop the theory justifying the application of the density-based basis-set correction (DBBSC) method to double-hybrid approximations in order to accelerate their basis convergence. We show that,...
Devitrification and melting in vapor deposited ice
The equilibration dynamics of ultrastable glasses subjected to heating protocols has attracted recent experimental and theoretical interest. With simulations of the mW water model, we investigate the...
Quantum state-resolved rotational scattering of C5H+ by H2 in the interstellar medium
The interstellar medium (ISM) is a complex and dynamic environment in which molecular collisions play a crucial role. Among these, protonated carbon chains are of great interest due to the presence of...
Toward electron self-localization in H2 gas: Multiple scattering effects on the electron drift mobility at low temperature and intermediate densities
We report here the first measurements of the electron drift mobility μ in gaseous H2 in the intermediate density range 0.5 × 1026 m−3 ≤ N ≤ 5 × 1026 m−3, at low temperature, T = 49.7 K and T = 29.7 K....
Improved rotational characterization of the E3Σ1+(63S1) Rydberg state of CdAr van der Waals diatom: Excitation of single-isotopologue and <i>J</i>-level population distribution
An improved rotational characterization of the E3Σ1+(63S1) Rydberg state of the CdAr diatom produced in a supersonic beam and studied using laser induced fluorescence (LIF) excitation spectra is prese...
Same-group element replacement enhances superconductivity in clathrate-like YH4
H3S, LaH10, and hydrogen-based compounds have garnered significant interest due to their high-temperature superconducting properties. However, the requirement for extremely high pressures limits their...
Extended non-Markovian stochastic Schrödinger equation with complex frequency modes for general basis functions
We introduce an extended formulation of the non-Markovian stochastic Schrödinger equation with complex frequency modes (extended cNMSSE), designed for simulating open quantum system dynamics under arb...
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer
Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and molecular properties. Fu...
Kinetic rate calculation via non-equilibrium dynamics
This study introduces a novel computational approach based on ratchet-and-pawl molecular dynamics (rMD) for accurately estimating ligand dissociation kinetics in protein–ligand complexes. By integrati...
Reassignment of the vibronic structure in the absorption spectrum of carbon cluster anion C6− exhibiting fast radiative cooling
Linear carbon cluster anions, such as C6−, have been considered to be promising candidate interstellar molecules. Recent experiments have demonstrated that in a collision-free vacuum environment, C6−...
The density isobar of water: A comparative study of vdW-DF-cx and RPBE-D3
Accurately modeling volume-dependent properties of water remains a challenge for density functional theory (DFT), with widely used functionals failing to reproduce key features of the water density is...