The Journal of Chemical Physics
Articles in this Issue
Emergence of accurate atomic energies from machine-learned noble-gas potentials
The quantum theory of atoms in molecules gives access to well-defined local atomic energies. Due to their locality, these energies are potentially interesting in fitting atomistic machine learning mod...
apoCHARMM: High-performance molecular dynamics simulations on GPUs for advanced simulation methods
We present apoCHARMM, a high-performance molecular dynamics (MD) engine optimized for graphics processing unit (GPU) architectures, designed to accelerate the simulation of complex molecular systems....
Assessment of RPA and <i>σ</i>-functional methods for the calculation of dipole moments and static polarizabilities and hyperpolarizabilities
In the present paper, we assess the performance of methods based on the random phase approximation (RPA) and on σ-functionals for predicting static optical properties, i.e., dipole moment, polarizabil...
GPU acceleration of hybrid functional calculations in the SPARC electronic structure code
We present a Graphics Processing Unit (GPU)-accelerated version of the real-space SPARC electronic structure code for performing hybrid functional calculations in generalized Kohn–Sham density functio...
Why do histone monomethylation and dimethylation cause a significant difference in binding to LEDGF?
Lens epithelium-derived growth factor (LEDGF) is a chromatin-binding protein. It regulates gene transcription and is associated with acquired immunodeficiency syndrome and cancer. Its PWWP domain bind...
Nanoscale surface effects on heterogeneous vapor bubble nucleation
Understanding the mechanisms underlying vapor bubble nucleation on solid surfaces is critical for multiple scientific and engineering applications, such as two-phase thermal management systems and tur...
Two-dimensional electronic spectroscopy of Betaine-30
Betaine-30 is well-established as a standard dye for solvatochromism and has long been studied by ultrafast spectroscopy. Electronic excitation leads to rapid intramolecular electron transfer, while t...
<i>Ab initio</i> simulation of spin-vibronic spectra of methoxy radical
Despite the fact that experimental and theoretical work on the spectrum of methoxy has stretched from the microwave to the ultraviolet and proceeded for nearly 50 years, parts of the spectrum have rem...
<i>Ab initio</i> phase diagrams of binary alloys in the low solute concentration limit
Phase diagrams are crucial to the design of new materials, to understand their phase stability and metastability under different thermodynamic conditions, such as composition, temperature, and pressur...
You reap what you sow: On the impact of nuclei morphology on seeded molecular dynamics simulations
Seeded molecular dynamics represents an increasingly popular approach to investigate crystal nucleation via computer simulations. This method involves the insertion of crystalline seeds into the super...
Temperature-dependent local and global dynamics of atactic polystyrene: A coarse-grained molecular dynamics simulation study
A systematic coarse-grained (CG) model, as a promising and helpful tool to access the accurate knowledge of the local and global polymer dynamics of real polymers, is required to preserve structural,...
Multiscale modeling of charge transfer in hole-transporting materials: Linking molecular morphology to charge mobility
Hole-transporting materials (HTMs) play a pivotal role in the performance and stability of organic electronic devices by enabling efficient hole transport. This study employs a multiscale approach to...
Non-uniform Brillouin zone sampling for thermal transport in layered materials
Lattice thermal conductivity in layered materials is typically dominated by long-wavelength phonon modes and is traditionally computed by uniform phonon sampling in the Brillouin zone, which is often...
Theoretical investigation of vibrational energy transfer of water at the gas/liquid interface around 3400 cm−1
Using molecular dynamics simulations based on neural network potentials and a mixed quantum/classical approach, we theoretically explore vibrational energy transfer pathways for OH groups around 3400 ...
Imaging the photochemical dynamics of cyclobutanone with MeV ultrafast electron diffraction
We study the photoinduced chemical dynamics of cyclobutanone upon excitation at 200 nm to the 3s Rydberg state using MeV ultrafast electron diffraction (UED). We observe both the elastic scattering si...
Facile synthesis of carbon-coated silicon nanocomposite with tremella-like porous structure for superior lithium-ion storage
Silicon/carbon (Si/C) composites have been envisaged as one of the most promising anode materials for the next-generation lithium-ion batteries (LIBs) with high energy density, and constructing reason...
Terahertz waves facilitate capsaicin expulsion from TRPV1
Transient receptor potential vanilloid 1 (TRPV1) is a critical non-selective cation channel involved in various biological and physiological processes, making it a promising drug target for treating m...
Learning mappings between equilibrium states of liquid systems using normalizing flows
Generative models and, in particular, normalizing flows are a promising tool in statistical mechanics to address the sampling problem in condensed-matter systems. In this work, we investigate the pote...
Δ-model correction of foundation model based on the model’s own understanding
Foundation models of interatomic potentials, the so called universal potentials, may require fine-tuning or residual corrections when applied to specific subclasses of materials. In the present work,...
Phase behavior and dissociation kinetics of lamins in a polymer model of progeria
One of the key structural proteins in the eukaryotic cell nucleus is lamin. Lamins can assemble into a two-dimensional protein meshwork at the nuclear periphery, known as the nuclear lamina, which pro...
Probing intrinsic noise correlation time in non-Markovian diffusive systems
The generalized Langevin equation describes molecular motion in complex systems using memory and random noise terms. Memory effects, the inherent time correlation in random noise, significantly influe...
Bimodality of local structural ordering in extremely confined hard disks
By combining computer simulations and a unit cell model approach, we study the apparent bimodality of local structural ordering in a system of confined hard disks. It is shown that a two-dimensional (...
Dissociation and radiative stabilization of the indene cation: The nature of the C–H bond and astrochemical implications
Indene (C9H8) is the only polycyclic pure hydrocarbon identified in the interstellar medium to date, with an observed abundance orders of magnitude higher than predicted by astrochemical models. The d...
Revisiting crosslinking density effects on pNIPAM microgel properties: Size, electrophoretic mobility, and transition temperatures
Poly(N-isopropylacrylamide) (pNIPAM) microgels exhibit a reversible thermoresponsive behavior, undergoing a volume phase transition. This property makes pNIPAM microgels highly appealing for diverse a...
A perspective marking 20 years of using permutationally invariant polynomials for molecular potentials
This Perspective is focused on permutationally invariant polynomials (PIPs). Since their introduction in 2004 and first use in developing a fully permutationally invariant potential for the highly flu...