The Journal of Chemical Physics
Articles in this Issue
Autobiography of Louis E. Brus
How to control a polymer conformation using active forces and sequence design
Active monomer units capable of absorbing external energy and converting it into directed translational motion drive polymers to a peculiar nonequilibrium self-ordering even in the absence of other sp...
Acoustic shock-wave induced structural phase transition (ordered-to-disordered) associated dielectric transition (space charge-to-dipolar polarization): A case study of structure–property relationship in lithium sulfate monohydrate single crystal
The purpose of this study is to investigate the structure–property correlations of Li2SO4 · H2O to better understand the function of the disordered phase with respect to its dielectric and thermal pro...
Molecular dynamics study of pervaporation of water–methanol mixtures through graphene nanotubes
By means of extensive molecular dynamics simulations, we explore the concentration enhancement of alcohol from water/methanol solutions induced by the preferential flow of alcohols through single-laye...
Thermal neutron cross sections of aluminum and magnesium fluorides and quantum kinetic energy of fluorine
We provide the modeling and experimental validation of thermal neutron cross sections, including scattering and absorption contributions, of aluminum fluoride and magnesium fluoride, as well as MgF2–A...
Hierarchical dynamics of hydronium ions in polymer electrolyte membranes revealed by all-atom molecular dynamics simulations
Understanding the transport dynamics of hydronium ions (H3O+) in polymer electrolyte membranes is critical for improving the performance of polymer electrolyte fuel cells. In this study, we performed...
Segregation of lipids to cellular poles
A simple mechanism is suggested for the segregation of lipid domains to the poles of bacterial cells. The cell is modeled as a capsule (or spherocylinder), and the lipids are particles that are confin...
Optical and excited state properties of Au30(S-Adm)18 and Au38S2(S-Adm)20 nanoclusters: Accuracy from TD-DFT and TDDFT + TB approaches
Gold nanoclusters display intriguing photoluminescence properties that are vital for advancements in biomedical imaging and optoelectronic technologies. However, the fundamental mechanisms underlying...
Two-body fragmentation dynamics of cyclopropane dication following 5.8 MeV/u Ni19+ impact
The dissociation of cyclopropane dication (c-C3H62+) induced by 5.8 MeV/u Ni19+ was investigated using cold target recoil ion momentum spectroscopy. Five primary two-body dissociation channels were id...
Quantum dynamics of C7N− and C10H− anions in collision with H2 at interstellar medium conditions
We present quantum calculations for two of the longest linear anions, recently detected in the interstellar environments: C7N− and C10H−, in collision with the most abundant neutral partner in the sam...
Partially active polymer barrier crossing retains kink mechanism similar to a long passive polymer
Using Brownian dynamics simulations (BD), we study two-dimensional (2D) barrier crossing of a long passive self-avoiding polymer that becomes active upon reaching the trans side, mimicking biomolecula...
Machine learning workflow for analysis of high-dimensional order parameter space: A case study of polymer crystallization from molecular dynamics simulations
Currently, identification of crystallization pathways in polymers is being carried out using molecular simulation-based data on a preset cutoff point on a single order parameter (OP) to define nucleat...
From heteropolymer stiffness distributions to effective homopolymers. II. Conformational analysis of intrinsically disordered proteins
Intrinsically disordered proteins (IDPs) are characterized by a lack of defined secondary and tertiary structures and are thus well-suited for descriptions within polymer theory. However, the intrinsi...
Abinit 2025: New capabilities for the predictive modeling of solids and nanomaterials
Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper presents the novel fe...
From heteropolymer stiffness distributions to effective homopolymers. I. Theoretical modeling and computational verification
Synthetic copolymers and biopolymers, such as polypeptides and double-stranded DNA, often exhibit strong variations in bending stiffness along their contours, which can significantly impact conformati...
Ultrafast proton transfer in a photoionized glycine by a mixed quantum–classical and quantum dynamics
We have theoretically investigated the ultrafast intramolecular hydrogen transfer in the glycine molecule after ionization, as observed by Castrovilli et al., J. Phys. Chem. Lett. 9, 6012–6016 (2018),...
Neural operators for forward and inverse potential–density mappings in classical density functional theory
Neural operators are capable of capturing nonlinear mappings between infinite-dimensional functional spaces, offering a data-driven approach to modeling complex functional relationships in classical d...
Accelerating self-consistent field theoretic simulations for disordered systems with deep learning
Polymer science holds a pivotal role in areas such as advanced materials design, drug delivery systems, and biological systems, where being able to efficiently predict polymer thermodynamics and self-...
Erratum: “Third density and acoustic virial coefficients of helium isotopologues from <i>ab initio</i> calculations” [J. Chem. Phys. 160, 244305 (2024)]
Modeling the P3HT microcavity reflectance spectrum: Introducing a partitioning scheme for treating large disordered chromophore ensembles
Analysis of the microcavity reflectivity spectrum of a thin poly(thiophene) (P3HT) film is presented, based on the Frenkel–Holstein–Tavis–Cummings Hamiltonian and a Lindblad formalism to describe rela...
Delayed fragmentation of methane induced by femtosecond laser pulses
We experimentally investigated the delayed fragmentation process of methane (CH4) molecules in a strong linearly polarized femtosecond laser field by cold target recoil-ion momentum spectroscopy. The...
Machine learning on frontier orbital energy of atomically precise gold nanoclusters
The highly promising application of atomically precise gold nanoclusters (Au NCs, protected by organic ligands such as thiolate, phosphate, etc.) in electrochemical and photochemical catalysis has hig...
Cr3+-doped TiNb2O7 nanorods for ultra-fast charging lithium-ion batteries: Enhanced through structural and electronic engineering
TiNb2O7 is regarded as an ideal anode candidate for next-generation lithium-ion batteries because of the high theoretical specific capacity and operating potential. However, poor multiplicity performa...
Photodynamics of Renner–Teller rovibronic coupling within a mixed parallel–perpendicular polarization manifold
The Renner–Teller (RT) effect, arising from the breakdown of the Born–Oppenheimer approximation in linear molecules, couples degenerate electronic states with rovibrational motion, profoundly influenc...
Nudged-elastic band calculations of polymorph transitions and solid-state reactions in molecular crystals
The modeling of solid-state transformations, such as polymorphic transitions and chemical reactions in molecular crystals, is vital for many applications, including drug design and the development of...