The Journal of Chemical Physics
Articles in this Issue
Erratum: “Machine learning of kinetic energy densities with target and feature smoothing: Better results with fewer training data” [J. Chem. Phys. 159, 234115 (2023)]
On the <i>in</i>existence of a “splay(-bend)” nematic phase
On the basis of the application of the (Onsager) second-virial density functional theory to an artificial system that is so designed as to be the best promoter of a “splay(-bend)” nematic phase, it is...
Advances in unveiling water’s molecular mysteries
The strain-stiffening critical exponents in polymer networks and their universality
Disordered athermal biopolymer materials, such as collagen networks that constitute a major component in extracellular matrices and various connective tissues, are initially soft and compliant but sti...
An automated QM/MM average protein electrostatic configuration approach for flavoproteins: APEC-F 2.0
Flavoproteins are a ubiquitous class of redox proteins, enzymes, and photoreceptors that derive their versatility from the flavin cofactor—a prosthetic group that serves as the main locus of their spe...
A double-U approach to more accurate metal adsorption energies on ceria
An empirical approach based on density functional theory (DFT)+U is proposed to provide adsorption energies for atoms of transition metals adsorbed on ceria that are more accurate than those found in...
Modulation of spin states and electronic excitation via molecular doping with Fe(II)-porphyrin in 2D gallium nitride
2D gallium nitride possesses distinctive electronic states, making it ideal for future optoelectronic devices because of the quantum confinement and enhanced many-body interactions inherent in its ato...
Exciton diffusion in MoS2 monolayer from first-principles molecular dynamics
First-principles modeling of exciton dynamics coupled with lattice vibrations is important for understanding exciton mobility, which is crucial for various applications. In order to shed light on such...
Incorporating the effect of spin–orbit interaction in Auger decay spectra: Theory and examples
A theoretical framework for computing Auger spectra that include spin-orbit interaction is presented. The framework is based on the state-interaction approach using equation-of-motion coupled-cluster...
Pseudo-grand canonical molecular dynamics via volumetrically controlled osmotic pressure
Molecular dynamics simulations are typically constrained to have a fixed number of particles, which limits our capability to simulate chemical and physical processes where the composition of the syste...
Strong field quantum control of bimolecular reactions
We present a strategy for the quantum control of polyatomic bimolecular reactions using moderately intense, long-pulse laser fields. Bimolecular reactions pose a challenge to quantum control, not enco...
On the vibrational excitation of shock-heated air. I. CO/O2/Ar mixtures
This series of papers aims to investigate the vibrational excitation behaviors of shock-heated high-temperature air using the CO rovibrational thermometry. The present part of this series serves as a...
Molecular dynamics characterization of structural properties of <i>ɛ</i>-phase syndiotactic polystyrene
The structure of ɛ-phase syndiotactic polystyrene was investigated, based on geometrical analysis and diffusion paths of light gases, to determine the shape and size of its channels (porous). Pore siz...
Does covalency decrease with coordination number?
It is traditionally believed that the degree of covalency of chemical bonds decreases with increasing coordination number, while the degree of ionicity increases. Using Bader charge analysis and our n...
Revealing exciton energy structure and interactions in quantum dots by 25 kHz shot-to-shot phase-cycling 2D electronic spectroscopy
The use of spectroscopic techniques to resolve the energy level structure of excitonic excited states and to elucidate the interaction mechanisms between excitons in quantum dots is of vital importanc...
Thermodynamics of a compressible lattice gas crystal: Generalized Gibbs–Duhem equation and adsorption
Compressible lattice gas models are used in material science to understand the coupling between composition and strain in alloys. The seminal work in this field is the 1973 Larché–Cahn paper [F. C. La...
On Boltzmann averaging in <i>ab initio</i> thermodynamics
Ab initio thermodynamics is a widespread, computationally efficient approach to predict the stable configuration of a surface in contact with a surrounding (gas or liquid) environment. In a prevalent...