The Journal of Chemical Physics
Articles in this Issue
The simplest planar tetracoordinate carbon: CLi3H+
Although numerous planar hypercoordinate atoms have been reported, we describe the first planar tetracoordinate carbon (ptC) stabilized by a distinct electronic mechanism. In the global minimum C2v st...
AO-HEOM: A computational platform for non-Markovian quantum dissipative dynamics in atomic orbital spaces
Building upon our previous implementation for the hydrogen atom [Y. Zhang and Y. Tanimura, J. Chem. Phys. 163, 184108 (2025)], we have developed source code for atomic orbital–hierarchical equations o...
Perturbatively corrected ring-polymer instanton rate theory rigorously captures anharmonicity and deep tunneling
We derive a perturbatively corrected instanton rate theory in the ring-polymer framework (RPI+PC), which significantly enhances the accuracy of instanton theory by using third and fourth derivatives o...
How to efficiently characterize the interaction pathways of protein–ligand recognition? A comparative analysis on enhanced sampling approaches
It is evidenced that many elaborately designed molecules that can interact well with the binding pocket of their target fail to exhibit activity in wet-lab experiments. This may associate with the int...
Analytic rate theory of polariton relaxation that explains long polariton lifetime
Hybridization of a molecular exciton with a quantized photon creates a polariton. Despite extensive experimental investigations, the apparent lifetime of the exciton–polariton is not well-understood....
Thermal conductivity of commodity polymers under high pressures
Heat flow in polymers under high-pressure conditions is essential for a range of applications, from aerospace and deep-sea engineering to common lubricants. However, the complex relationship between p...
Fragmentation dynamics of CS2 dications and trications following S 2p ionization
We present the results from a detailed study of the fragmentation dynamics of CS22+ and CS23+, formed in intense femtosecond soft x-ray pulses above the sulfur 2p edge, primarily through single core p...
Geometric features and a neural network classifier for detecting melting-like transitions in clusters
Melting-like transitions in clusters are normally identified by a peak in the heat capacity curve C(T) at T = Tc. Computing C(T) requires costly simulations with millions of steps. We discuss four eas...
Ferroelectric domain relaxation enables reliable multi-bit storage in hafnia-based memristors
We demonstrate reliable triple-level cell operation in HfZrO2-based ferroelectric memristors by precisely modulating partial-switching voltages to define eight distinct polarization states. Although s...
Effect of ice nucleating proteins on the structure-property relationships of ice: A molecular dynamics study
Ice-nucleating proteins (INPs) are a unique class of biological macromolecules that catalyze the freezing of supercooled water with remarkable efficiency, exceeding that of most other known heterogene...
Dynamic slowdown and spatial correlations in viscous silica melt: Perspectives from dynamic disorder
The dynamic slowdown in glass-forming liquids remains a central topic in condensed matter science. Here, we report a theoretical investigation of the microscopic origin of the slowdown in amorphous si...
A multifidelity Monte Carlo approach for simulating the diffusion coefficient of water. I. Forward problem
A multifidelity Monte Carlo framework for molecular dynamics simulations of the diffusion coefficient of liquid water is presented. The model hierarchy is constructed based on the size of the simulati...
A machine learning and explainable AI framework for adsorption energy prediction via effective representation of the adsorbate chemical environment
Adsorption energies, which capture the interactions between adsorbates and solid surfaces, are central to heterogeneous catalysis. Machine learning (ML) offers a powerful approach for rapidly and accu...
Ultrafast x-ray scattering of photodissociation dynamics in 2-iodothiophene
A time-resolved x-ray scattering (TRXS) investigation of the photodissociation dynamics of gas-phase 2-iodothiophene molecules following 252 nm excitation is presented. Structural evolution of the mol...
Quantum stereodynamic control of the Ne + H2+ ( <i>v</i> 0 = 0–2, <i>j</i> 0 = 1) proton transfer reaction
This study explores the quantum stereodynamic control of proton transfer in the Ne + H2+ (v0 = 0–2, j0 = 1) → NeH+ + H reaction using the time-dependent wave packet approach. The calculated isotropic...
(Almost) Perfect heteronuclear system—NMR relaxation theory vs experiment
1H and 19F spin–lattice relaxation studies were performed for partially deuterated 3-fluoroaniline-2,4,6-d3,ND2 (FC6HD3ND2) in the frequency range from 10 kHz to 20 MHz (referring to 1H resonance freq...
Density of deeply supercooled alkali chloride aqueous solutions: Experimental and simulation results
The density of supercooled aqueous solutions of lithium, sodium, and potassium chloride was experimentally determined at atmospheric pressure down to −60 °C using dilatometry. To avoid freezing of the...
Applying the modified mean-field model to superparamagnetic nanoparticles
Over the past decade, magnetic nanoparticles have been actively used in biomedicine to develop new diagnostic and therapeutic methods based on the magnetic response of tissues/cells with embedded part...
Effect of sequence variations on the phase behavior of a functional IDP fragment
Biomolecular phase separation can potentially influence processes such as signaling, transcription, and protein assembly. The driving force for phase separation is inter-molecular interactions, which...
Rigidity-driven tail extension controls interfacial thickness in polymer–nanoparticle composites
We employ coarse-grained molecular dynamics simulations to investigate interfacial reorganization in polymer–nanoparticle composites, focusing on the competing effects of chain rigidity (Kbend) and at...
Decoding atomic landscapes: Integrating electronic structure theory and high-resolution atomic force microscopy
High-resolution atomic force microscopy (HR-AFM) has emerged as a transformative technique for imaging and manipulating matter with atomic precision. By functionalizing the scanning probe with a CO mo...
Statistical mechanical theory and computational study on thermodynamic stability of clathrate hydrates
Clathrate hydrates are non-stoichiometric inclusion compounds with critical relevance to energy resources and CO2 sequestration, formed by guest molecules encapsulated in water cages. This perspective...
Supercritical water at ten densities from 0.1 to 1.0 gr/cc at 1000 K using <i>ab initio</i> molecular dynamics simulations
Supercritical water is found inside Earth’s mantle, where water is subjected to very high temperatures and pressures. It exhibits extraordinary properties, such as having a low dielectric constant and...
Restricted open-shell time-dependent density functional theory with perturbative spin–orbit coupling: Inclusion of spin-flip-down states
Calculating electronically excited states for molecular systems with an electronic configuration that has two or more unpaired electrons remains a challenge in quantum chemistry. The electronically ex...