The Journal of Chemical Physics
Articles in this Issue
MOLPIPx: An end-to-end differentiable package for permutationally invariant polynomials in Python and Rust
In this work, we present MOLPIPx, a versatile library designed to seamlessly integrate permutationally invariant polynomials with modern machine learning frameworks, enabling the efficient development...
Tracking spin flip-flop dynamics of surface molecules with quantum dissipation theory
The integration of scanning tunneling microscopy (STM) and electron spin resonance spectroscopy with voltage pulses is an emerging technique to probe the local spin dynamics of surface-adsorbed molecu...
Unitary vibrational coupled cluster: General theory and implementation
Along with the surge in interest in quantum computing, interest in the unitary coupled cluster (UCC) Ansatz has reemerged. Although extensively studied within electronic structure theory, the UCC Ansa...
Detection of atomic oxygen and its electronic coherence decays using time-resolved ultrafast coherent Raman scattering
We report the detection of atomic oxygen and quantitative measurements of its electronic Raman coherence decays in flames and low-temperature plasmas using time-resolved hybrid femtosecond/picosecond...
Microstructural geometry revealed by NMR line shape analysis
We introduce a technique for extracting microstructural geometry from NMR line shape analysis in porous materials at angstrom-scale resolution with the use of weak magnetic field gradients. Diverging...
Machine learning delta-T noise for temperature bias estimation
Delta-T shot noise is activated in temperature-biased electronic junctions, down to the atomic scale. It is characterized by a quadratic dependence on the temperature difference and a nonlinear relati...
Two-component relativistic equation-of-motion coupled cluster for electron ionization
We present an implementation of the relativistic ionization-potential (IP) equation-of-motion coupled-cluster (EOMCC) with up to 3-hole–2-particle (3h2p) excitations that makes use of the molecular me...
The XPS of pyridine: A combined theoretical and experimental analysis
A detailed analysis of the N(1s) and C(1s) X-Ray Photoelectron Spectroscopy (XPS) is made, where the measured XPS is compared with theoretical Sudden Approximation (SA) intensities and theoretical XPS...
Efficient sampling of free energy landscapes with functions in Sobolev spaces
Molecular simulations of biological and physical phenomena generally involve sampling complicated, rough energy landscapes characterized by multiple local minima. In this work, we introduce a new fami...
Pulsed discharge jet laser spectroscopy of the stibino (SbH2) free radical: Hyperfine and isotopic structure in the high-resolution electronic spectrum
The Ã2A1–X̃2B1 0-0 bands of the overlapping LIF spectra of 121SbH2 and 123SbH2 have been recorded at high resolution under supersonic expansion conditions. The radicals were made by a pulsed electric...
Bridge connectivity effects on photoinduced ground-state electron spin polarization
Transient electron paramagnetic resonance (TREPR) spectroscopy has been used to probe photoinduced electron spin polarization in the recovered ground states of four radical-elaborated (CAT)Pt(bpy) don...
<i>Ab initio</i> spin-mapping non-adiabatic dynamics simulations of photochemistry
We perform on-the-fly non-adiabatic molecular dynamics simulations using the recently developed spin-mapping formalism. Two quantum dynamics approaches based on this mapping formalism, (i) the fully l...
Accelerated linear algebra for large scale DFT calculations of materials on CPU/GPU architectures with CRYSTAL
We discuss the implementation strategy, numerical accuracy, and computational performance of the acceleration of linear algebra operations through graphics processing units (GPUs) for the self-consist...
Research on PVDF/BNNSs/MXene multilayer films with high energy density and thermal conductivity for dielectric capacitors
Polyvinylidene fluoride (PVDF) has promising applications in the field of dielectric capacitors. However, its low dielectric constant and thermal conductivity limit energy storage density. To address...
Prediction of hydration energies of adsorbates at Pt(111) and liquid water interfaces using machine learning
Aqueous phase heterogeneous catalysis is important to various industrial processes, including biomass conversion, Fischer–Tropsch synthesis, and electrocatalysis. Accurate calculation of solvation the...
Application of the noncollinear Scalmani–Frisch formalism to current density functional theory
We generalize the noncollinear formalism proposed by Scalmani and Frisch [J. Chem. Theory Comput. 8, 2193 (2012)] to include the particle and spin current densities for meta-generalized gradient appro...
Metastable states assisted homogeneous nucleation in supercooled liquid aluminum alloys: Insights from a phenomenologically coupled atomistic, phase-field, and machine learning investigation
Crystallization due to liquid → solid transformation is observed in many natural and engineering processes. Extant literature indicates that crystallization in supercooled liquids is initiated by prec...
Perturbative spin–orbit couplings for the simulation of extended framework materials
A comprehensive description of photo-chemical processes in materials, comprising spin-forbidden processes such as intersystem crossing and phosphorescence, implies taking into account spin–orbit coupl...
Peptide classification from statistical analysis of nanopore sensing experiments
Peptide classification using nanopore-based devices promises to be a breakthrough method in basic research, diagnostics, and analytics. However, the measured blockage currents suffer from a low signal...
From predictors and SHAKE toward unified integration scheme for molecular dynamics
Molecular dynamics (MD) simulations applied to various special tasks such as thermostats, barostats, external volume control, or external magnetic fields often require tailored integration methods, co...
Picosecond imaging of dynamics of solvated electrons during femtosecond laser-induced plasma generation in water
The dynamics of solvated electrons were visualized using absorption imaging with sub-picosecond time resolution based on a pump–probe measurement during the early stages of femtosecond laser-induced p...
Zero-point energies from bond orders and populations relationships
We report two analytical quantum mechanics (QM) models for approximating appropriately scaled harmonic zero-point energies (ZPEs) without Hessian calculations. Following our earlier bond energies from...
Effects of amino-acid functionalization and pH value on temperature-dependent water dynamics in silica confinement
2H nuclear magnetic resonance (NMR) field-cycling relaxometry and broadband dielectric spectroscopy (BDS) studies show that water dynamics in silica pores with similar diameters (∼6 nm) strongly depen...
Density fluctuations, solvation thermodynamics, and coexistence curves in grand canonical molecular dynamics simulations
Fluid transport across nanometric channels induced by electric, pressure, and concentration gradients is ubiquitous in biological systems and fosters various applications. In this context, computer si...
N-doped MoS2 nanoflowers for the ultrasonic-vibration-driven high piezoelectric catalytic degradation
In this study, N-doped few-layer MoS2 piezocatalysts were successfully prepared by a one-pot hydrothermal method with urea as a nitrogen source. Benefiting from the optimized proportion of minority la...