The Journal of Chemical Physics
Articles in this Issue
<i>Ab initio</i> simulations of dynamics of EMI-BF4 ionic liquid propellant used in electrospray thrusters for nanosatellite applications
Detailed quantum-chemistry calculations of field-induced fragmentation reactions of ionic liquids are presented. The simulations identified the most likely channels for hard (breaking covalent bonds)...
Inverse design of drying-induced assembly of multicomponent colloidal-particle films using surrogate models
The properties of films assembled by drying colloidal-particle suspensions depend sensitively on both the particles and the processing conditions, making them challenging to engineer. In this work, we...
Nitrile infrared intensity is more sensitive to local electric field change than its frequency: Application to probe protein hydration dynamics
The stretching vibration of a nitrile (C≡N) group gives rise to a sharp and strong infrared (IR) absorption band. Because the frequency (νCN) and molar extinction coefficient at νCN (εCN) of this vibr...
A systematic methodology to develop bottom-up coarse-grained models for sequence-specific polypeptoids
Current developments in the precise synthesis of sequence-controlled polymers allow for new opportunities in designing materials with finely tunable properties. In particular, polypeptoids offer a rob...
Terahertz and dielectric spectral calculations of aqueous CaCl2 solutions using polarizable models: Intra- and inter-species contributions involving permanent and induced dipoles and ion current
Intermolecular interactions, structure, and dynamics of aqueous CaCl2 solutions are investigated through calculations of the terahertz (THz) and dielectric spectra from molecular dynamics simulations...
Nonvolatile switchable electromagnetically induced transparency in terahertz range
The terahertz frequency range has attracted significant interest for its potential in applications such as high-speed communication, sensing, and imaging. However, the dynamic control of terahertz wav...
Measurement-efficient ADAPT-VQE with the SOAP parameter optimizer
Quantum computing on near-term noisy intermediate-scale quantum devices holds significant promise for simulating complex chemical systems. Among various variational quantum algorithms, the adaptive de...
The Berry curvature in the framework of current density functional theory for molecules in external magnetic fields
In this work, we investigate the quantum geometry framework for molecules in external magnetic fields. For electronic ground states, the linear response formalism through which the quantum geometric t...
Molecular dynamics of water hexamer anions at cryogenic temperatures
We studied the dynamics of water hexamer anions [(H2O)6−] at cryoscopic temperatures using MP2 level ab initio molecular dynamics (AIMD) simulations. The vertical electron detachment energy (VDE) of t...
Model driven adaptive design with concentration profiles
Effective kinetic models of heterogeneous catalytic processes are an indispensable tool for reactor design, optimization, and control. Under the assumption of using functional forms like power laws, m...
Efficient calculation of crystal–solution coexistence lines for aqueous electrolytes
Electrolyte solutions have a widespread presence in biological, geological, and industrial systems. To advance our understanding of these solutions, we need to develop theoretical models that can effi...
From cationic to anionic Al12B and Al13 clusters. Aromatic characteristics for intermediate superatomic species
Al13- remains a prototypical superatomic cluster, featuring 40-cluster electrons (ce), fulfilling a closed shell electronic structure with spherical aromatic characteristics. Here, we evaluated interm...
Dual-metal porphyrin–graphene hybrids as oxygen catalysts: Comparative DFT insights into O2 adsorption and activation
The efficient activation of molecular oxygen (O2) underpins electrochemical energy conversion; however, the design strategies for non-precious catalysts for the oxygen reduction reaction remain incomp...
Comparative study of conformational behavior of hydroxyl-terminated carbosilane dendrimers at water–toluene and water–air interfaces
In this study, we investigate how molecular density—governed by dendrimer generation and branching functionality—influences the conformational behavior and hydrogen bonding of OH-terminated carbosilan...
Revealing structure–property relationships and charge transfer dynamics in host–guest phosphorescent organic light-emitting diodes
Host materials are widely employed in organic light-emitting diodes (OLEDs) to achieve a high external quantum efficiency, initially presumed to function solely through molecular motion restriction. R...
Thermal transport anomalies of electrolyte solutions in the water supercooled regime: Signatures of the liquid–liquid water phase transition
Water exhibits remarkable anomalies when supercooled, attributed to a hypothesized liquid–liquid phase transition (LLPT) between low-density and high-density liquid (HDL) phases. Using non-equilibrium...
Dynamics and transport of Bose–Einstein condensates in bent potentials
The dynamics of bosons in curved geometries have recently attracted significant interest in quantum many-body physics. Leveraging recent experimental advances in tailored trapping landscapes, we inves...
Spectral decomposition of human BCL2 bonded to a PROTAC
In this study, we have decomposed the linear infrared spectra and two-dimensional infrared spectroscopy of a VHL-recruiting Proteolysis-targeting chimera (PROTAC) complex with BCL-2 to understand the...
Transfer-learning enhanced adaptive sampling for accelerating ultrafast spectroscopy
Ultrafast transient absorption (TA) spectroscopy is a versatile tool for probing photoinduced dynamics in complex materials, but it often requires dense temporal sampling and extensive signal averagin...
Shape anisotropy controls 2D melting pathway
The melting of two-dimensional systems is a fundamental challenge in condensed matter physics, where topological defects and thermal fluctuations play a key role. This work uses molecular dynamics sim...
Optical pump-terahertz emission probe of ultrafast magnetization dynamics
Understanding spin dynamics on ultrafast timescales offers not only fundamental insights into the coupling of both electrons and phonons with spins but also opportunities for faster and more efficient...
Triple excitations in nuclear–electronic orbital coupled cluster theory for multiple quantum protons
Within the nuclear–electronic orbital (NEO) framework, specified nuclei, typically protons, are treated quantum mechanically on the same level as the electrons. This framework allows for nuclear quant...
Mixed Gaussian and plane wave basis set implementation of the random phase approximation and of <i>σ</i> -functionals within the program package CP2K
The reliability of the random phase approximation (RPA) and of σ-functional methods in conjunction with the mixed Gaussian and plane wave (GPW) basis set scheme as implemented in the CP2K package is i...
Effects of trap sites on magnetic-field dependent electric conductance and recombination of carriers photogenerated in a dye-doped organic semiconductor film device
Photogenerated radical ion pairs are important intermediates that govern the optoelectronic and magnetic responses of organic materials. We have succeeded in observing a singlet-born radical pair with...
Influence of dipolar solvent fluctuations on polyelectrolyte thermodynamics and complex coacervation
We present a self-consistent polyelectrolyte field theory that reveals the impact of solvent polarity and polymer semiflexibility on polyelectrolyte solution thermodynamic behavior. Our approach incor...