The Journal of Chemical Physics
Articles in this Issue
Biomolecular dynamics using optical methods—Theory and experiment
DoNOF 2.0: A modern open-source electronic structure program for natural orbital functionals
In this work, we present the second version of the Donostia natural orbital functional software, an open-source program for natural orbital functional calculations. The new release incorporates improv...
A universal phase-plane model for in vivo protein aggregation
Neurodegenerative diseases are driven by the accumulation of protein aggregates in the brain of affected individuals. The aggregation behavior in vitro is well understood and driven by the equilibrati...
Spontaneous enrichment of client molecules at phase boundaries of biomolecular condensates
The interface of biomolecular condensates plays a critical role in regulating many biochemical processes, such as protein aggregation and enzymatic activity. Targeted modulation of these interfaces of...
Impact of electron–phonon interaction on the electronic structure of interfaces between organic molecules and a MoS2 monolayer
By means of first-principles calculations, we investigate the role of electron–phonon interaction on the electronic structure of hybrid interfaces formed by MoS2 and monolayers of the organic molecule...
Universal tellurization-mediated buffer layer strategy derived from substrate-induced decomposition for large-area PbTe monolayer growth on metal substrates
Atomically thin two-dimensional (2D) materials possess a wide range of remarkable properties, making them promising candidates for the development of next-generation electronic and optoelectronic devi...
Background-free measurement of exciton–exciton annihilation by two-quantum fluorescence-detected pump–probe spectroscopy
We introduce two-quantum (2Q) fluorescence-detected pump–probe (F-PP) spectroscopy as a tool to probe ultrafast multiparticle interactions in many-body systems. We describe a pulse-shaper-based fully...
Self-assembly networks of azobenzene with hydrogen and halogen bonds on Au(111)
The self-assembly of azobenzene, a prototypical photo-switchable molecule, has been extensively studied through hydrogen-bond-driven motifs. However, systems incorporating halogen bonds, which often c...
Interplay between shape and composition in bimetallic nanoparticles revealed by an efficient optimal-exchange optimization algorithm
Despite the large relevance of bimetallic metal nanoparticles for heterogeneous catalysis, the relation between their shape and elemental composition remains elusive. Here, we investigate this relatio...
Small matrix path integral propagation for long-time quantum dynamics of multistate systems in one and two dimensions
The small matrix path integral (SMatPI) methodology allows fully quantum mechanical calculations on system–bath Hamiltonians under a variety of conditions with minimal array storage and is thus applic...
Efficient and robust optimization of nuclear and electronic orbitals within the nuclear Hartree product representation
The nuclear–electronic orbital (NEO) approach treats electrons and specified nuclei quantum mechanically on the same level, providing a straightforward framework for including nuclear quantum effects...
Beyond Boltzmann transport: Green–Kubo prediction of lattice thermal conductivity with machine-learned potentials
We investigate the microscopic origin of the ultralow lattice thermal conductivity in Rb2ZnTe by combining anharmonic lattice dynamics based on first-principles density functional theory with the Bolt...
Controlling the photoactuation in free-standing polydopamine/rGO nanofilms
Graphene derivatives, such as graphene oxide (GO), hold significant potential in photonics, photoelectronics, photosensing, and photoactuation. However, their widespread application is hindered by a t...
On the relation between self-diffusion and structural relaxation in the presence of strong mobility gradients across confinements: Water in nanopores as a case study
Molecular dynamics simulations are used to investigate the relation between the self-diffusion and structural relaxation of water in cylindrical pores with varying diameters of 2–6 nm over a wide temp...