The Journal of Chemical Physics
Articles in this Issue
Quantum dynamics of coupled excitons and phonons in chain-like systems: Tensor train approaches and higher-order propagators
We investigate tensor-train approaches to the solution of the time-dependent Schrödinger equation for chain-like quantum systems with on-site and nearest-neighbor interactions only. Using efficient lo...
Vibrational second-order perturbation theory based on curvilinear coordinates: Thermochemical applications
This work improves and extends a general and robust workflow for the computation of anharmonic vibrational frequencies to thermodynamic functions, paving the way toward the study of large flexible mol...
Exploring the role of hydrodynamic interactions in spherically confined drying colloidal suspensions
We study the distribution of colloidal particles confined in drying spherical freestanding droplets using both dynamic density functional theory (DDFT) and particle-based simulations. In particular, w...
Conformational properties of active polar semiflexible phantom polymers
The conformational properties of semiflexible active polar linear and ring phantom polymers are analyzed analytically to shed light on their dependence on activity. Special attention is paid to the in...
Tuning partial charges of alkyl alcohols to improve simulated fluid properties
Standard simulation interaction parameters sometimes predict liquid properties at variance with experiment, especially for polar liquids. In this work, we systematically scaled the partial charges of...
Nonequilibrium friction and free energy estimates for kinetic coarse-graining—Driven particles in responsive media
Predicting the molecular friction and energy landscapes under nonequilibrium conditions is key to coarse-graining the dynamics of selective solute transport through complex, fluctuating, and responsiv...
Nonequilibrium dynamics of the helix–coil transition in polyalanine
In this work, the nonequilibrium pathways of the collapse of the helix-forming biopolymer polyalanine are investigated. To this end, the full time evolution of the helix–coil transition is simulated u...
Equation-of-motion internally contracted multireference unitary coupled-cluster theory
The accurate computation of excited states remains a challenge in electronic structure theory, especially for systems with a ground state that requires a multireference treatment. In this work, we int...
A general formalism to describe the stereodynamics of bond axis orientation in the scattering of a linear molecule with an atom
One of the aims of the chemist is to obtain the greatest possible level of control over the outcome of a reaction. A factor that can influence such outcomes is the so-called steric effect. The underpi...
pH-antenna residues trigger a large-scale conformational change in the large extracellular loop domain of the CD81 human receptor
CD81 is a human receptor that clusters into microdomains to mediate cell signaling processes. Previous structural studies on the CD81 large-extracellular-loop domain (CD81LEL) proposed that its confor...
Electronic quenching of N(2D) in collision with CO(1Σ+) via spin-forbidden transitions
In nitrogen-rich atmospheres under extreme conditions, the N2 molecule dissociates into atomic nitrogen in different electronic states. In particular, N(2D) is known to be reactive and to drive a comp...
Hollow silver nanoparticle formation under ultrafast laser irradiation via single- and multiple-shots
The morphological changes induced in metal nanoparticles by the interaction with laser pulses have an important impact on their optical response. In this work, by means of an atomistic model, we have...
Novel pseudomomentum-translational sum rule for the molecular Berry curvature
The molecular Berry curvature plays an important role for electronic structure calculations within the adiabatic Born–Oppenheimer approximation and is connected to many magnetic phenomena such as the...
Parametric sensitivity analysis for models of reaction networks within interacting compartments
Models of reaction networks within interacting compartments (RNIC) are a generalization of stochastic reaction networks. It is most natural to think of the interacting compartments as “cells” that can...
The open driven two-level system at conical intersections of quasienergies
We study the stationary state of an ac-driven two-level system under particle exchange with a fermionic environment. A particular question addressed is whether there exist limits in which the populati...
Structure and vibrational spectroscopy of complexes of Al+ and Al2+ with ethane
The binding motifs of clusters of Al+ and Al2+ with ethane, Alx+(C2H6)n (x = 1, 2; n = 1–3), are determined using vibrational photodissociation spectroscopy in the C–H stretching region (2550–3100 cm−...
Modeling electronic absorption spectra with nuclear quantum effects in constrained nuclear–electronic orbital framework
Electronic absorption spectra serve as versatile and powerful tools in experiments. Accurate theoretical simulation of electronic absorption spectra is challenging because multiple factors such as env...
Dynamic nuclear polarization mechanisms using TEMPOL and trityl OX063 radicals at 1 T and 77 K
A sensitivity increase of two orders of magnitude in proton (1H) and carbon (13C) spins via dynamic nuclear polarization (DNP) has been accomplished recently using a compact benchtop DNP polarizer ope...
Control of optically dark n<i>σ*</i> state mediated photodissociation of thioanisole
The methyl photodissociation of thioanisole molecule has been investigated within the mathematical framework of optimal control theory (OCT) considering a reduced dimensional model of three electronic...
Ionization-induced proton and energy transfer in liquid water
We report computational simulation results addressing the ionization response of liquid water upon valence ionization. The simulations cover ionizations in the whole valence-orbital range of liquid wa...
Interaction-induced symmetry breaking in circular quantum dots
This paper investigates interaction-induced symmetry breaking in circular quantum dots. We start by explaining what is known about symmetry breaking in quantum dots, pointing out that the anisotropic...
Thermodynamic consistency and fluctuations in mesoscopic stochastic simulations of reactive gas mixtures
It is essential that mesoscopic simulations of reactive systems reproduce the correct statistical distributions at thermodynamic equilibrium. By considering a compressible fluctuating hydrodynamics (F...
Modulating vibrational energy redistribution in highly conjugated systems
Elucidating the nature of intramolecular vibrational energy redistribution (IVR) can guide the design of molecular wires. The ability to steer these processes through a mechanistic understanding of IV...
Tracking nuclear wave packets in excited-state reactions via quantum mechanics/molecular dynamics simulations
Nuclear wave packets (NWPs) in electronically excited states generated by ultrashort laser pulses can persist through photochemical processes and be detected in the product state. The NWPs that are co...
Microsecond-scale observation of phase transition and diffusion in 5CB liquid crystal at the molecular level
Molecular dynamics methods have proven their applicability for the simulation of the structure and properties of liquid crystals. For the reproduction of phase transitions in liquid crystals, many aut...