The Journal of Chemical Physics
Articles in this Issue
Preserving fermionic statistics for single-particle approximations in microscopic quantum master equations
Microscopic master equations have gained traction for the dissipative treatment of molecular spin and solid-state systems for quantum technologies. Single-particle approximations are often invoked to...
Effects of confinement and pressure on the structure and dynamics of carbon dioxide in silica slit pores
An understanding of carbon dioxide fluid properties within geological mesopores is important in applications ranging from carbon sequestration to shale oil recovery. Here, a molecular dynamics study i...
A theoretical framework for random acceleration molecular dynamics simulations
The dissociation of a ligand bound to a receptor is a rare event occurring on a timescale that is far longer than can be afforded by standard simulation methodologies. A number of specialized approach...
Surface energies in crystals of mutually polarizing dipolar particles
Interfacial energy affects the internal field distribution and the macroscopic morphology of dipolar colloidal aggregates. We compute the surface energy of crystalline assemblies of polarizable sphere...
Structural and dynamic anomalous properties of TIP4P/2005 water at extreme pressures
Water shows numerous thermodynamic, dynamic, and structural anomalies. Recent experiments [Eichler et al., Phys. Rev. Lett. 134, 134101 (2025)], based on measurements of shear and bulk viscosities of...
Analyzing density-driven errors: Principles and pitfalls
The theory of density-corrected density functional theory (DC-DFT) separates the error in any approximate DFT calculation into a functional-driven contribution and a density-driven error. Practical DC...
Non-thermal acceleration of DNA base pairing by sub-terahertz irradiation
We report a non-thermal mechanism by which sub-terahertz (sub-THz) radiation accelerates DNA base pairing in aqueous environments. By using a randomized 40-mer DNA pool as a model system, we investiga...
Herman–Kluk-like semi-classical initial-value representation for Boltzmann operator
The coherent-state initial-value representation (IVR) for the semi-classical real-time propagator of a quantum system, developed by Herman and Kluk (HK), is widely used in computational studies of che...
Excited-state vibronic coherences with mixing of core–ligand character promote hot-carrier cooling in oleate-capped CdSe quantum dots
We present herein a multidimensional electronic spectroscopy study (2DES and 3DES) of vibronic coherences in CdSe quantum dots (QDs) showing that mid-frequency vibrations of the surface-capping oleate...
Water and chloroform pure component and binary mixtures: New insights from molecular dynamics simulations
This work provides a comprehensive analysis of the immiscible water–chloroform system using all-atom molecular dynamics simulations. We systematically investigate the structural, dynamic, and thermody...
Synergistic mechanism of plasma and melittin-induced membrane perforation in sialic acid-targeted cancer cells
The combined application of cold atmospheric plasma (CAP) and melittin (MEL) has emerged as a promising anticancer strategy. However, the molecular basis underlying their synergy remains unclear. Sial...
Regularized density-potential inversion for periodic systems: Application to exact exchange in one dimension
A detailed convex analysis-based formulation of density functional theory for periodic systems in arbitrary dimensions is presented. The electron–electron interaction is taken to be of Yukawa type, ha...
Effect of particle shape and addition of oppositely charged particles with different wettability on droplet bridging
This work demonstrates the effect of a heterogeneous mixture of oppositely charged particles with different shapes and wettability on the stability of droplet bridging. For this purpose, micron-sized...
A template-based automatic fragmentation algorithm for complex and large systems in the generalized energy-based fragmentation framework
A major bottleneck in low-scaling energy-based fragmentation methods is the need for manual intervention in the fragmentation step, which is time-consuming, inconsistent, and hard to generalize across...
Facile J-aggregate formation in the friction-transferred oriented thin-films of non-regiocontrolled poly(3-hexylthiophene)
The molecular aggregation and ordering in polymer semiconductors critically influence their optoelectronic properties; yet, controlling these features in non-regiocontrolled (NR) polymers remains a ch...
Comparison between first-principles supercell calculations of polarons and the <i>ab initio</i> polaron equations
Polarons are composite quasiparticles formed by excess charges and the accompanying lattice distortions in solids and play a critical role in the transport, optical, and catalytic properties of semico...
Critical point search and linear response theory for computing electronic excitation energies of molecular systems. I. General framework, application to Hartree–Fock and DFT
Computing excited states of many-body quantum Hamiltonians is a fundamental challenge in computational physics and chemistry, with state-of-the-art methods broadly classified into variational (critica...
Energy landscapes of the water hexamer and octamer for the MB-pol and TIP4P/2005 potentials
Among the numerous interaction potentials available for water, MB-pol and TIP4P/2005 are popular choices to model both gas and condensed phases. Here, we examine the intermediate case of finite cluste...
Does the diffuse OH-stretch band in the IR spectrum of protonated oxalate exhibit quantum chaos?
We report and analyze vibrational self-consistent field and configuration interaction calculations of the infrared spectrum of protonated oxalate using precise machine-learned fits to electronic energ...
Surface morphology controls charge storage at the electrified Pt–water interface
Platinum step edges dominate electrocatalytic activity in fuel cells and electrolyzers, yet their atomistic electrochemical behavior remains poorly understood. Here, we employ ab initio molecular dyna...
Observation of zero-field splitting in the anion photoelectron spectra of RhO−: A combined experimental and theoretical study
The amalgamation of high-resolution anion photoelectron spectroscopy and quantum chemistry calculations has been proven to be a powerful approach in probing the fine structures of valence-shell electr...
Gluonic and regulatory solvents and another type of LCST-transition
Polymers in multicomponent solvents are key to understanding biomolecular condensates and promising systems for the preparation of polymer materials for achieving multi-stimuli-responsive properties....
Enabling accurate chemical modeling of shocked energetic materials using a machine learning interatomic potential
Understanding the complex chemistry of organic materials under dynamic compression is important for many applications, but it is challenging due to the large number of reactions occurring at various t...
Sampling of the hydration landscape of a benchmark aza-crown ether macrocycle by high resolution rotational spectroscopy
Aza-crown ethers are common building blocks of functional materials with ionophoric properties. The tuning of ion binding selectivity demands a careful control of the three-dimensional conformation of...
Hartree–Fock density functional theory works through error cancellation for the interaction energies of halogen and chalcogen bonded complexes
Unusually large energy errors of semi-local density functional approximations (DFAs) for molecules are often strongly reduced by using the Hartree–Fock (HF) electron density instead of the self-consis...