The Journal of Chemical Physics
Articles in this Issue
Quasi-infinite order vibronic coupling expansions with neural networks for linear systems: The C4H radical
We present a generic scheme for the development of coupled diabatic potential energy surfaces for Renner–Teller systems. The derived method re-expresses an infinite-order vibronic coupling expansion i...
Unusual swelling and anomalous block diffusion of di- and tri-block coploymers made of active and passive monomers
Block copolymers exhibit rich morphological and dynamic properties. Motivated by that and considering the recent interest in designs of polymers with self-propelled monomers, here using Brownian dynam...
Photoelectron spectroscopy of metastable AlF− negative ion
We present the first experimental observation of the metastable AlF− negative ion. Velocity map imaging of the photoelectrons revealed that an electron is bound by 2.53 eV for AlF− with respect to the...
Parameter-free ionization model for atomic and molecular high-harmonic generation spectra using Gaussian basis sets
High-Harmonic Generation (HHG) has become crucial in attosecond science and time-resolved spectroscopy, providing insights into ultrafast electron dynamics. One approach to calculating HHG spectra for...
Instabilities govern the low-frequency vibrational spectrum of amorphous solids
Amorphous solids exhibit an excess of low-frequency modes in their vibrational density of states (VDoS) beyond the Debye prediction, contributing to their anomalous mechanical and thermal properties....
The singlet excited states of fulvene and of its 6,6-dimethyl derivative: A combined study of their energy levels by absorption spectroscopy, configuration interaction, and density functional calculations
The ultraviolet and vacuum ultraviolet (VUV) photo absorption spectra of fulvene were reconsidered by a combination of configuration interaction and density functional methods and extended to the newl...
The polarized-signal density matrix: A practical way to recover molecular frame information from isotropic samples
We present a novel approach to model ultrafast time-dependent nonlinear optical polarization sensitive signals emitted from randomly oriented molecules. By projecting the laboratory-frame analyzer pol...
Antisymmetry rules of response properties in certain chemical spaces
Understanding chemical compound space (CCS), a set of molecules and materials, is crucial for the rational discovery of molecules and materials. Concepts of symmetry have recently been introduced into...
Multi-mode water dynamics in hydration shells of villin headpiece subdomain protein in the solid state using deuterium and oxygen-17 NMR spectroscopy
Hydration shell properties in proteins remain an active topic of investigation due to their complexity and importance for biological processes. We focused on hydration shell dynamics in the solid stat...
Benchmarking data efficiency in Δ-ML and multifidelity models for quantum chemistry
The development of machine learning (ML) methods has made quantum chemistry (QC) calculations more accessible by reducing the computational cost incurred in conventional QC methods. This has since bee...
Hydrogen bond topology reveals layering of LDL-like and HDL-like water at its liquid/vapor interface
The discovery of high-density liquid (HDL) and low-density liquid (LDL) water has been a major success of molecular simulations, yet extending this analysis to interfacial water is challenging due to...
How Laplace pressure reshapes local structure: Voronoi analysis of water and argon droplets
Curvature induces pressure differences across liquid–vapor interfaces and introduces corrections to surface tension that are described by classical thermodynamics in the macroscopic limit via the Tolm...
Multifunctional control of oxide interface via surface-oxygen-vacancy engineering
Interfacial properties of oxide heterostructures, such as LaAlO3 (LAO)/SrTiO3 (STO), are closely related to the surface physicochemical states, offering unprecedented avenues for device tuning. Herein...
Machine learning approach toward quantum error mitigation for accurate molecular energetics
Despite significant efforts, the realization of the hybrid quantum–classical algorithms has predominantly been confined to proof-of-principles, mainly due to the hardware noise. With fault-tolerant im...
Synthesis of cerium oxynitride and oxoguanidinate at high pressures
The pursuit of novel materials with tunable properties has driven significant interest in mixed-anion compounds, such as carbon nitrides and oxynitrides. In this study, we explored the Ce–O–N–C system...
Nanoparticles as adsorbents for hydrophobic molecules: Exploring size, pH, and structural dependencies
Understanding the adsorption mechanism of hydrophobic molecules, such as fluorescent xanthene dyes is crucial for applications in sensing, imaging and nanoparticle characterization. Using molecular dy...
Electric field control of monomer and dimer emissions in the EMIM–BF4 ionic liquid
Achieving fine control over the thrust and specific impulse from electrospray thrusters requires fundamental understanding of the microscale mechanisms governing the types of ion emissions at the emit...
Graph neural networks to predict atomic transition charges and exciton couplings in organic semiconductors
Exciton couplings between molecules in organic semiconductors are important parameters for simulating exciton diffusion, but they are time-consuming to compute from first-principles. Previous works ha...
Modeling thermal effects in Heisenberg dimers initiated by fast magnetic field switching off
In this article, we analyze the thermal processes induced in the Heisenberg-type exchange coupled binuclear clusters by suddenly switching off the magnetic field initially applied to the system. The k...
Utilizing redundancies in qubit Hilbert space to reduce entangling gate counts in the unitary vibrational coupled-cluster method
We present a new method for state preparation using the unitary vibrational coupled-cluster (UVCC) technique. Our approach utilizes redundancies in the Hilbert space in the direct mapping of vibration...
Predicting magnetic Janus particle assembly with differential evolution algorithm
Magnetic Janus particles allow access to complex, nonlinear assembled structures that may enable interesting new magnetorheological fluids with uniquely engineered field responses. However, the overwh...
Graph neural network-based structural classification of glass-forming liquids and its interpretation via self-attention mechanism
Glass-forming liquids exhibit slow dynamics below their melting temperatures, maintaining an amorphous structure reminiscent of normal liquids. Distinguishing microscopic structures in the supercooled...
Symmetry-projected spin-AGP methods applied to spin systems
Symmetry-projected wave function methods capture static correlation by breaking and restoring the symmetries of a system. In this article, we present the symmetry-projected spin antisymmetrized gemina...
Tethered Gaussian wavepackets for quantum dynamics simulations: Sticking together for better convergence
Standard Gaussian products are frequently employed as a basis to represent potential energy surfaces (PESs) or time-dependent wavefunctions. The effective “volume” of standard Gaussian products decrea...
Quantum dynamics in multistate harmonic models using tensor-train thermofield dynamics and semiclassical mapping dynamics
We present quantum dynamics of the multi-state harmonic (MSH) model using numerically exact tensor-train (TT)-based calculations. The MSH model provides a general framework for mapping a realistic sys...