The Journal of Chemical Physics
Articles in this Issue
Beyond effective mass increase: Optimal range of carrier concentration for thermoelectric efficiency enhancement in Pb-doped Sb1.85In0.15Te3 alloys
Sb2Te3-based alloys have excellent thermoelectric transport properties in the medium-temperature range of 500–700 K, and In-doped Sb2Te3 compositions are widely recognized as having high thermoelectri...
An atomic cluster expansion (ACE) potential for water under extreme conditions
We present a machine learning interatomic potential for water designed to capture its complex multiphase behavior, including both molecular and superionic ice phases. The potential is based on the ato...
Steady-state free precession NMR in solids undergoing magic angle spinning
Although nuclear magnetic resonance (NMR) is well established to study crystalline and amorphous solids, such experiments are often challenged in sensitivity and resolution. A common approach to impro...
Growth of structural lengthscale in Kob–Andersen binary mixtures: Role of medium range order
A central and extensively debated question in glass physics concerns whether a single, growing lengthscale fundamentally controls glassy dynamics, particularly in systems lacking obvious structural mo...
Dielectric behavior of propylene carbonate solutions with LiPF6, LiClO4, and LiBF4. I. Dielectric relaxation and Raman spectroscopic study
Dielectric relaxation spectroscopy (DRS) is an evolving technique for extracting molecular-level information on orientational polarization and dielectric relaxation in liquids. It reveals fundamental...
Dielectric behavior of propylene carbonate solutions with LiPF6, LiClO4, and LiBF4. II. Molecular dynamics simulation study
Propylene carbonate (PC) solutions with three different lithium salts (LiPF6, LiClO4, and LiBF4) were investigated by combining experimental dielectric relaxation spectroscopy (DRS) and molecular dyna...
Highly regioselective cyclodehydrogenation reactions of tetraphenyldibenzoperiflanthene (DBP) on metal substrates
Regioselective cyclodehydrogenation reactions enable the direct, high-efficiency construction of complex multi-ring structures. Tetraphenyldibenzoperiflanthene (DBP), an exceptional organic semiconduc...
Reaction dynamics and isotope effects in the D + CD4 → D2 + CD3 reaction
The H + CH4 reaction and its isotopic variant reactions serve as a benchmark reaction system to understand the dynamics of polyatomic reactions. In this paper, we report a vibrationally state-resolved...
Solvation of lithium iodide cluster cations via bridging diamine coordination
Diamines are well-known bidentate ligands that coordinate with metal cations; however, their solvation behavior with ionic clusters remains largely unexplored. In this study, we investigated the struc...
Origin of normal stress difference in consolidating strong depletion gels
In this study, we employ large scale numerical simulations complemented by a micromechanical model to investigate the consolidation process of a strong depletion gel. We clearly demonstrate that the o...
State-selective fragmentation of singly ionized HNCS: Experiment and theory
We report a combined experimental and theoretical investigation into the fragmentation dynamics of the HNCS+ ion formed by single photon ionization, with relevance to its possible occurrence in astroc...
Communication: Modeling layered mosaic perovskite alloy microstructures across length scales via a packing algorithm
Layered “mosaic” metal-halide perovskite materials display a wide-variety of microstructures that span the order–disorder spectrum and can be tuned via the composition of their constituent B-site octa...
Structure of alkali magnesium, zinc, and calcium metasilicate glasses
The structure of the metasilicate composition glasses (A2O)x(XO)0.50−x(SiO2)0.50, with A = Na or K, X = Mg, Zn, or Ca, and x = 0.25 or 0.33, was investigated by combining neutron and high-energy x-ray...
Simulating plastic ice VII with the data-driven many-body MB-pol potential
Computational studies using effective potentials that treat water as a rigid molecule were the first to predict the existence of a plastic phase of ice VII. Fifteen years later, this prediction was co...
Ultrafast non-adiabatic molecular energy conversion into photons induced by quantized electromagnetic fields
Molecular polaritons within the mid-infrared regime have emerged as a source for modifying and manipulating molecular and photonic properties. However, the development of new methodologies for photon...
Optical signatures of coherence in molecular dimers
We calculate experimentally measurable signatures of quantum correlations in a coupled molecular dimer that strongly interacts with its vibrational environment. We investigate intensity and mode-resol...
Tuning effect of vanadium substitution on the structural and electronic properties of potassium hollandite surfaces
Metal oxide surfaces possess unique properties that are crucial for a wide variety of applications. Herein, density functional theory calculations are performed to study surfaces of potassium hollandi...
Chirality-encoded molecular wavefunctions
For enantiomers, the ground-state charge densities are mapped into one another by spatial reflection, yet—when spin–orbit coupling (SOC) is present—their occupied spinors need not coincide beyond a gl...
pyTTN: An open-source toolbox for open and closed system quantum dynamics simulations using tree tensor networks
We present the Python Tree Tensor Network (pyTTN) package for the evaluation of dynamical properties of closed and open quantum systems that makes use of Tree Tensor Network (TTN) based representation...
Vibrational spectra of materials and molecules from partially adiabatic elevated-temperature centroid molecular dynamics
Centroid molecular dynamics (CMD) incorporates nuclear quantum statistics into the calculation of vibrational spectra. However, when CMD is performed in Cartesian coordinates, it shows unphysical arti...
Minimum theoretical model of viral capsid self-assembly on a spherical scaffold
The formation of the protective shell, or capsid, of many large icosahedral viruses requires the aid of scaffold proteins to initiate nucleation, ensure correct size and shape, and facilitate interact...
Theoretical study on the conformational diversity and dynamic effect in Pd-catalyzed atroposelective Suzuki–Miyaura cross coupling
Atroposelective Suzuki–Miyaura cross coupling serves as a powerful synthetic approach for the direct assembly of biaryl products with axial chirality. However, theoretical understanding and prediction...
Indirect communication between non-Markovian baths
In this work, we show that information transfer occurs between two baths, even in the absence of a direct coupling between the baths. This bath–system–bath-mediated information transfer leads to intri...
Graph-based block-diagonalization of full configuration interaction Hamiltonian
We developed a graph-based block-diagonalization (GBBD) method for the full configuration interaction (FCI) Hamiltonian of molecular systems to efficiently calculate the exact eigenvalues of low-energ...
Thermal boundary conductance at the myoglobin–water interface: Heme cooling mechanism in light and heavy water environments
The molecular mechanism of heme cooling following the photoexcitation of heme proteins has been a central issue in biological chemical physics for several decades. We expect that such a non-equilibriu...