The Journal of Chemical Physics
Articles in this Issue
Structure and dynamics of sulfur vacancies in monolayer MoS2 studied by DFT-based machine learning potentials
We have developed a multi-step strategy for training stable and precise machine learning potentials (MLPs) for activated processes that are accurate for both in-domain interpolation and out-of-domain...
Universal structure in the relaxation of photoactive proteins
The nonequilibrium relaxation of a series of, in part, very different photoactive proteins is compared, ranging over up to eleven decades in time. The series comprises various PDZ domains and MCL 1/pe...
A simple extension of the Nosé thermostat
We introduce a one-parameter generalization of Nosé’s thermostat that rescales coordinates and momenta in the virtual system by a tuning parameter a. The resulting real-time equations of motion preser...
Dynamics of gold nanocluster on MgO surface with F-center defect and its implication for CO oxidation
Gold nanoclusters supported on oxide surfaces exhibit enhanced catalytic activity due to charge redistribution at defect sites and strong metal–support interactions. In this study, we employ machine-l...
A tuned double hybrid range-separated functional: Accurate reproduction of inverted singlet–triplet gap
Conventional density functional theory (DFT) is unable to predict inverted singlet–triplet gaps, largely because the underlying Kohn–Sham framework does not capture correlation effects arising from do...
Matrix infrared spectroscopic studies of a singlet heptafulvene carbene (C9H6) in solid neon
In this study, we generated and characterized two C3-benzene compounds through the reaction of a C3 carbon molecule with benzene at 4 K. These compounds were identified using infrared spectroscopy wit...
Hyperuniformity and conservation laws in non-equilibrium systems
We demonstrate that hyperuniformity, the suppression of density fluctuations at large length scales, emerges generically from the interplay between conservation laws and non-equilibrium driving. The u...
Decoding noise in nanofluidic systems: Adsorption vs diffusion signatures in power spectra
Adsorption processes play a fundamental role in molecular transport through nanofluidic systems, but their signatures in measured signals are often hard to distinguish from other processes, such as di...
Classical combination frequencies in vibrational spectra
In theoretical vibrational spectroscopy, methods based on classical dynamics are widespread. In this paper, I examine the controversial presence of overtones and combination bands—features typically a...
Scalable machine learning model for energy decomposition analysis in aqueous systems
Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals provides detailed insights into intermolecular bonding by decomposing the total molecular binding energy into physi...
Monte Carlo methods, 70 years after “Equation of state calculations by fast computing machines” by Nicholas Metropolis, Arianna Rosenbluth, Marshall Rosenbluth, Augusta Teller, and Edward Teller (1953)
Investigations into precipitation membrane growth
In nature, hollow precipitation tubes form around deep sea hydrothermal vents and generate an electric potential across the material membrane. These structures are of significant scientific interest d...
Pressure–composition phase diagram of diblock copolymers
Phase diagrams of diblock copolymers as functions of pressure and composition, essential for the molecular design of energy-efficient polymeric materials with pressure processability, are presented. W...
Ehrenfest dynamics with spontaneous localization
We propose Ehrenfest Dynamics with Spontaneous Localization (SLED), a decoherence-corrected extension of Ehrenfest dynamics based on the Gisin–Percival quantum-state diffusion equation. In SLED, the e...
Multi-reference perturbation theories based on the DOCI wavefunction
We developed an alternative approach to access the full configuration interaction (FCI) energy based on perturbation expansions using the seniority-number basis. In this study, we started from the gro...
Protonated phosphorus mononitride: Spectroscopic parameters and formation routes relevant for astrochemistry
Phosphorus-bearing molecules are of growing interest in astrochemistry because of the essential role of phosphorus in biochemistry. Understanding their interstellar chemistry requires both accurate sp...
Molecular understanding of ion transport in a zwitterionic electrolyte
Zwitterions (ZIs) are unique molecules that carry both positive and negative charges, resulting in overall charge neutrality and high dielectric constants. These distinctive properties have enabled br...
Tuning 1,3-dioxolane concentration for optimized methane storage in sII hydrates
Natural gas hydrates are a promising energy resource for achieving sustainable development goals; however, their effective and economical storage and transportation remain challenging. While the effec...
Adsorption of short-chain perfluoroalkyl substances (PFAS) on functionalized activated carbon from first principles
The adsorption energies of perfluorobutanesulfonic acid, perfluorobutanoic acid, and trifluoroacetic acid on functionalized activated carbon are calculated from first principles. We introduce a novel...
Chromatin structure and dynamics: Recent advancements
Facet-dependent structure and dissociation of water at pristine IrO2/water interfaces
Understanding the microscopic structure of water at metal oxide interfaces is crucial for advancing electrocatalysis. IrO2, specifically, has shown exceptional activity for electrochemical water oxida...
Sum-frequency vibrational spectroscopy of interfacial water under Fermi resonance
We present the investigation of sum-frequency vibrational spectroscopy (SFVS) for interfacial OH stretching modes, employing a mixed quantum/classical approach coupled with artificial neural network-b...
Balancing affinity and confinement: Structural tuning of MOFs for synergistic hydrogen isotope sieving
Efficient separation of hydrogen isotopes, especially H2 from D2, is critical for applications such as heavy-water production and fueling nuclear fusion. Achieving high selectivity at low energy cost...
DLPNO-MP2 for periodic systems. I. Periodic boundary conditions
We present domain-based local pair natural orbital Møller–Plesset second-order perturbation theory (DLPNO-MP2) with Born–von Kármán boundary (BvK) conditions. The approach is based on well-localized W...
DLPNO-MP2 for periodic systems. II. Megacell embedding
We present a domain-based local pair natural orbital Møller–Plesset second-order perturbation theory (DLPNO-MP2) for periodic systems, working within a linear combination of atomic orbitals formalism...