The Journal of Chemical Physics
Articles in this Issue
Oscillation criteria in large-scale gene regulatory networks with intrinsic fluctuations
Gene Regulatory Networks (GRNs) with feedback are essential components of many cellular processes and may exhibit oscillatory behavior. Analyzing such systems becomes increasingly complex as the numbe...
Thermally activated snap-through transitions controlled by tunable free energy landscape
The effects of thermal fluctuations on the morphology of two-dimensional elastic materials are hard to harness. We propose that such effects can be controlled and exploited in thermally activated snap...
Uncertainty-aware Bayesian inference of glass transition temperatures from molecular simulations
The glass transition temperature, Tg, is a central thermophysical parameter in polymer physics, yet its extraction from molecular simulation data is typically performed using deterministic piecewise f...
Direct Boltzmann inversion method from particle configurations at arbitrary state points
We introduce a direct Boltzmann inversion method to infer the interaction potential in particle systems using as input particle configurations generated at an arbitrary state point of the system. Unli...
Quantifying ion–ion association in mixed electrolyte systems using bulk thermodynamic experimental data
For single electrolytes, it is already well established that the net affinities between salt–salt, salt–solvent, and solvent–solvent can be derived from bulk thermodynamic volumetric and chemical pote...
Revisiting what we lose by coarse-graining: Modeling cooperative hydrophobic phenomena with short-ranged, pair-additive forces
Water and, in particular, hydrophobic phenomena play a central role in science and technology. Unfortunately, the cooperative, many-body interactions that govern hydrophobic phenomena severely challen...
Classification of interfacial water governed by water–polymer interactions in hydrated polymers: A molecular dynamics simulation study of ethylene-based and acrylate polymers
We perform molecular dynamics simulations to investigate hydration structures and dynamics in seven water-containing polymers: poly(vinyl alcohol) (PVA), poly(2-hydroxyethyl acrylate) (PHEA), poly(2-h...
Electronic spectroscopy of the gas-phase H2CCCO+ cation
Ultrafast solvation dynamics of nitrous oxide in alkylmethylimidazolium ionic liquids
Nitrous oxide is a potent greenhouse gas and the leading ozone depleting pollutant. 1-alkyl-3-methylimidazolium bistriflimide based ionic liquids are effective at trapping N2O as well as CO2. Despite...
Elucidating the structure–property relationships of CL-20/HMX energetic cocrystal materials based on molecular simulation
2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20)–1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) cocrystal is one of the most promising energy-containing cocrystals. However, the format...
Effects of divalent cations on diffusion dynamics of biological water confined between lipid membranes
Biological water is an ionic solution containing both monovalent and divalent ions. However, the effects of divalent ions on the dynamics of biological water remain largely unknown. Here, we investiga...
Nucleation of NaCl crystals from solution: Rate prediction and influence of noisy order parameters on the committor
We report on a transition interface sampling study of the homogeneous crystal nucleation of NaCl from supersaturated solutions under ambient conditions. We predict the rate and the free energy of the...
Estimation of protein melting temperatures using small-ladder replica exchange simulations
The unfolding or melting temperature (TM) is a central quantity to characterize the stability of proteins and other biopolymers. The accurate prediction of protein melting temperatures by molecular me...
A numerically exact, non-Markovian, non-Gaussian noise model for open quantum system dynamics
We develop a multichannel random-telegraph-noise hierarchical-equations (RTN–HE) framework for interacting multiqubit systems to describe non-Markovian, intrinsically non-Gaussian open quantum system...
Potential energy curves and transition dipole moments of the 51 lowest electronic states of the N2 molecule
This study presents Born–Oppenheimer energies and transition dipole moments of the 51 lowest electronic states of the N2 molecule as a function of internuclear distance in the interval between 1.35 an...
Dynamical phase transitions in Kob–Andersen model investigated by trajectory energy-biased ensemble method
Statistical mechanics of far-from-equilibrium systems requires trajectory-based ensembles rather than static configurations. Biasing fields conjugate to dynamical activity (s-field) and time-integrate...
Acoustic shock wave impact on stability aspects of crystal structure–functional properties—A case study of corundum-type structure of α-Cr2O3 nanoparticles
Subjecting solid-state materials to shock conditions is one of the most familiar subjects in condensed matter research, helping to understand the usual and unusual behaviors of materials through their...
Vibrational energy transfer of water at interfaces mediated by Fermi resonance
Combining neural network-based molecular dynamics simulations with the mixed quantum/classical approach, we elucidate the vibrational energy transfer pathways of interfacial OH groups (3115–3285 cm−1)...
Quantum and structural effects captured via a statistical method: The SACM applied to HCN and HNC colliding with CO
This study spotlights the statistical adiabatic channel model as an efficient and accurate method for deriving low-temperature (de)-excitation rate coefficients for collisions induced by heavy project...
Theoretical-computational modeling of the vibrational chirality of interacting chromophores: VCD signal and equilibrium properties of excitonic <i>clusters</i>
In this work, we extend the perturbed matrix method combined with molecular dynamics simulations, to the modeling of Vibrational Circular Dichroism (VCD) spectra, including non-covalent excitonic coup...
Dynamically heterogeneous segmental dynamics in poly(vinyl butyral) under plasticization and antiplasticization: The mechanism behind cohesive energy and chain flexibility
Plasticizers and antiplasticizers are essential additives used to tailor the processability and microstructure of polymeric materials, while the complicated effects of chain flexibility and cohesive e...
Quantum interference in ring-structured molecular junctions: Effects of electron–phonon coupling and lattice dynamics
We investigate the quantum interference (QI) effects in molecular junctions with ring geometry, focusing on the role of electron–phonon (e–ph) coupling and lattice dynamics, using the extended Su–Schr...
The coherent-state transformation in quantum electrodynamics coupled cluster theory
We analyze the coherent-state (CS) transformation in quantum electrodynamics coupled cluster (QED-CC) theory from the perspective of its non-vanishing commutator with the polaritonic cluster operator....
Evidence of orbital mixing upon ionization via Cooper minimum photoelectron dynamics in epichlorohydrin. Experiment and theory
A peculiar electron correlation effect, leading to orbital rotation upon ionization, theoretically predicted long ago, was never experimentally characterized. The effect is expected to appear prominen...
Evidence for multiple scattering effects in the electron mobility in dense argon gas
We report measurements of the electron drift mobility in dense argon gas over an extended range of densities, temperatures, and electric fields, supplementing our earlier work. The measurements confir...