The Journal of Chemical Physics
Articles in this Issue
Role of transfer films and interfacial cracking in metallic sliding wear
The origin of wear particles in metallic sliding contacts remains debated. Classical views based on cold-welded junctions suggest that plastic yielding in the real contact area should lead to large we...
A variational method for efficient estimation of diffusion and free-energy profiles along collective variables
An efficient variational method is presented for estimating the diffusion coefficients and free-energy profiles along selected collective variables from projected molecular dynamics trajectories under...
Wertheim association theory for ion pairing in electrolytes: The effect of neutral clusters
We address the problem of the vapor–liquid phase transition in the restricted primitive model (RPM) using Wertheim’s statistical associating fluid theory to capture the effects of ion pairing, which d...
Importance of nonadiabatic effects in modeling absorption spectra of indole and cyanoindole derivatives in solution
Nonadiabatic effects arising from conical intersections between excited states play a crucial role in the optical properties of a wide range of chromophores and must be accounted for in first-principl...
Quantum metrology of pump–probe spectroscopy
Pump–probe spectroscopies form an irreplaceable tool for the investigation of ultrafast dynamics and energy relaxation. The extent to which they can benefit from new quantum technologies is an open qu...
Multivalency-dependent DNA compaction in bridging-induced condensates
Structural maintenance of chromosome complexes, particularly cohesin, plays a pivotal role in bridging DNA and mediating phase separation, which is crucial for chromosome organization. Despite recent...
Eigen-microstate condensation and critical phenomena in the Lennard-Jones fluid
Despite extensive study of the liquid–vapor phase transition, accurately determining the critical point and the critical exponents in fluid systems through direct simulation remains a challenge. We em...
Integrating quantum neural networks with the variational quantum eigensolver to calculate nonadiabatic coupling vectors
Machine learning nonadiabatic coupling vectors (NACVs) is challenging due to the localized value problem and the sign problem. In this study, we integrate quantum neural networks (QNNs) with the varia...
Many-body contributions to polymorphism and polyhexaticity in a water monolayer
Nanoconfined water plays a crucial role in nanofluidics, biology, and cutting-edge technologies. The process of melting water monolayers and quasi-two-dimensional confined water involves, as an interm...
Improving individual committor estimates and data efficiency in reaction coordinate tests with the empirical Bayes method
Several rare event methods for computing rates, for assessing collective variables, and for testing mechanistic hypotheses involve estimating the committor at an ensemble of configurations. Each commi...
Reversal of circular dichroism responses in coupled CdSe magic clusters by electro-chiral control
Group II–VI magic clusters, featuring precise atomic compositions, well-defined geometric structures, and superior stability, hold great potential in atomic-scale manufacturing. While monodispersed ma...
Full-dimensional potential energy surface for the H2 + N2 system and quantum scattering calculations of collision-induced rotational energy transfer
A full-dimensional global potential energy surface (PES) for the H2 + N2 system is constructed using the permutation invariant polynomial-neural network method, based on high-level ab initio energy po...
Twisted intramolecular charge transfer in betaine B30
Transient ground-state bleaching (GSB), stimulated emission (SE), and excited-state absorbance (ESA) are measured for betaine-30 (B30) in the first excited singlet state (S1) on picosecond time scales...
Elliptically polarized high-order harmonic generation by controlling quantum paths with two-dimensional laser fields
Circularly and elliptically polarized high-order harmonics are powerful tools for probing ultrafast dynamics in chiral and magnetic materials. However, previous methods for generating elliptically pol...
Machine learning the order–disorder Jahn–Teller transition in LaMnO3
We investigate the Jahn–Teller structural phase transition in LaMnO3 at TJT ≃ 750 K using molecular dynamics simulations based on machine-learning force fields trained on ab initio data. Analysis of t...
Evaluation of quantum offset in velocity imaging-based electron spectrometry
Velocity-map imaging of electrons is a pivotal technique in chemical physics. A recent study reported a quantum offset as large as 0.2 cm−1 in velocity imaging-based electron spectrometry [C. Blondel...
Benchmark assessment of collinear, mixed-reference, and spin-adapted variants of spin-flip time-dependent density functional theory, for closed- and open-shell molecules
Spin-flip methods provide access to certain electronic states having multireference character while retaining single-reference cost. However, conventional spin-flip time-dependent density functional t...
Investigating tensile fracture mechanisms in bituminous coal microstructure across strain rates using molecular dynamics simulation
The fundamental cause of coal mine dynamic disasters lies in microstructural failure under dynamic loading. This study employed molecular dynamics simulations to investigate the uniaxial tensile mecha...
Evaporation of short-chain alcohols of methanol, ethanol, and propanol: Mechanism, kinetics, and potential of mean force calculations at room temperature
We have performed a comparative study of the process of evaporation of three short-chain alcohols, namely, methanol, ethanol, and propanol, through unbiased and also biased molecular dynamics simulati...
Anisotropic compressibility and structural stability of LLM-105 under high pressure
The structural stability of the energetic material 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105, C4H4N6O5) under high pressure is pivotal for optimizing its detonation performance and safety. Howe...
Renormalization group approach to second-order Green’s function theory
In this work, we introduce a new approach for constructing a renormalized and regularized Fock matrix for self-consistent field calculations. The scheme relies on second-order perturbation theory and...
Composition-dependent hydrogen diffusion in Fe–Cr alloys: A first-principles and <i>ab initio</i> molecular dynamics investigation
Hydrogen diffusion plays a key role in hydrogen–metal interactions and is closely linked to embrittlement in steels. In iron-based alloys, the influence of local atomic environments on hydrogen diffus...
Active subspace learning for coarse-grained molecular dynamics
We introduce Active Subspace Coarse-Graining (ASCG), an interpretable framework for systematic bottom-up coarse-graining trained from atomistic molecular dynamics simulations that simultaneously defin...
Osmolyte mediated modulation of liquid–vapor interfacial water dynamics: A theoretical two-dimensional vibrational sum frequency generation spectroscopic study of aqueous mixtures of trimethylamine N-oxide and urea
Two-dimensional vibrational sum frequency generation (2D-VSFG) spectroscopic calculations and molecular dynamics simulations are employed to investigate the dynamics of interfacial water at the liquid...
Nonadiabatic rare events from transition-path sampling of MASH trajectories
Rare nonadiabatic reactions are a key component of many important molecular processes, but are challenging to capture with direct dynamical simulations. In this paper, we combine our recently develope...