The Journal of Chemical Physics
Articles in this Issue
Combining multiple interface set path ensembles with MBAR reweighting
We introduce a method to compute the reweighted path ensemble by combining transition interface sampling simulations conditioned on different collective variables in a globally consistent reweighting...
Physics-aware deep learning models for predicting the heterogeneous mechanical properties of polymeric nanostructured materials
Developing innovative materials with superior properties has been a major engineering challenge. Rationally designed polymer nanocomposites represent an emerging field that offers materials with enhan...
Attacking the integral transformation bottleneck: A fast orbital-optimization algorithm with sub-cubic computational cost for arbitrary seniority-zero wavefunctions
An orbital-optimization algorithm is devised for finding stationary points of seniority-zero wavefunctions applied to quantum-chemical Hamiltonians of full seniority. The algorithm is agnostic to pecu...
Peering into the crystal ball: Excess entropy scaling predicts equilibrium transport coefficients before equilibration
In a molecular-dynamics simulation, an equilibrium transport coefficient is to be computed (as the name suggests) in a system that has reached thermodynamic equilibrium. Indeed, the two most common me...
Elucidating many-body effects in molecular core spectra through real-time approaches: Efficient classical approximations and a quantum perspective
Accurately resolving many-body satellite features in molecular core-level spectra requires theoretical approaches that capture electron correlation both efficiently and systematically. The recently de...
Observation and modeling of bound–bound and bound-free transitions in Cu2
Laser-induced transitions from the perturbed J0u+, v′=0−2∼G0u+,v′=62−68 system to the X1Σg+(0g+) ground state of dicopper have been investigated experimentally and theoretically. Upon excitation of sp...
Stoichiometric-like ion–dipole coordination saturation in an isolated polymer–ion system: Single-molecule force spectroscopy and theoretical insights
Ion–dipole interactions are well defined in small-molecule systems, but in macromolecular systems, their behaviors remain insufficiently understood due to structural complexity and binding heterogenei...
Molecular dynamics simulations of structure and dynamics of ionic solutions under Couette shear flow
Comprehending the behaviors of ionic solutions under shear flow is essential for the development of lubrication, electroplating, electrochemical sensing, energy conversions, and many other research fi...
Committor-regularized learning of differentiable collective variables from non-differentiable structural descriptors
Collective variables (CVs) are essential for interpreting and accelerating rare events in molecular simulations, yet their construction is constrained by the requirement of differentiability with resp...
1H spin-lattice relaxation in solutions of coated superparamagnetic nanoparticles—Challenging the validity range of the low anisotropy energy model
The theoretical model for 1H spin–lattice superparamagnetic relaxation enhancement, under the assumption of low anisotropy energy, was evaluated using Fe3O4 nanoparticles (15 and 20 nm) coated with a...
Competing effects of activity and diffusive noise in collective ordering of rod-like particles
Self-organization and emergent order are hallmarks of active matter. Using large-scale Brownian dynamics simulations, we study a binary mixture of self-propelled and passive rod-like particles, repres...
Basic requirements for potential differences across solid–fluid interfaces
At model water–vapor and water–solid interfaces, molecular ordering leads to charge oscillations and, thereby, to a spatially varying electrostatic potential. Atomistic simulations indicate that such...
Assessment of trajectory surface hopping methods in long-time nonadiabatic dynamics
We present an assessment of an extensive set of trajectory surface hopping methodologies for modeling long-time population dynamics in a two-level spin-boson model. The considered methodological recip...
Fluorescence-detected two-dimensional electronic spectroscopy: A coarse-grained simulation approach
Fluorescence-detected two-dimensional electronic spectroscopy (F-2DES) offers superior sensitivity compared to the traditional coherent two-dimensional electronic spectroscopy (2DES) technique. Howeve...
Surface chemistry governs ultrafast charge polarization in CdSe quantum dots: A real-time TDDFT study
Ligand chemistry plays an important role in tuning the optoelectronic response of cadmium selenide (CdSe) quantum dots, yet the microscopic mechanisms linking ligand–core interactions to charge separa...
Nanoscale SERS probing of thermal and non-thermal molecular vibrational excitations
Understanding how vibrational energy is generated, redistributed, and dissipated at the nanoscale is central to contemporary molecular and chemical physics. Plasmonic nanostructures offer highly effic...
Many-electron systems with fractional electron number and spin: Exact properties above and below the equilibrium total spin value
The description of many-electron systems with a fractional electron number, Ntot, and fractional z-projection of the spin, Mtot, is of great importance in physical chemistry, solid-state physics, and...
N K-edge XAS measurements for ionic liquids and N-heterocycle molecules in liquid phase analyzed by simulations with explicit inclusion of solvent molecules
We present a framework for interpreting nitrogen K-edge x-ray absorption of ionic liquids and imidazole derivatives in water on a single absolute energy scale. Liquid transmission measurements provide...
Beyond the Kuhn segment: Conformational substructures and relaxation dynamics in flexible chains
The statistical, “monomer-based” segment length b and the Kuhn length lk are central to polymer physics, yet the minimal size required for a segment to be truly statistical—Gaussian, uncorrelated, and...
Nuclear quantum effects in condensed phase: The case of the “association band” of liquid water
The combination band just above 2000 cm−1 appearing in the infrared spectrum of liquid water is well known from experiments, and it is thought to originate from the combination of bending motions of t...
Computing nonequilibrium transport from short-time transients: From Lorentz gas to heat conduction in one-dimensional chains
We test the Transient Time Correlation Function (TTCF) method to compute nonequilibrium transport coefficients, highlighting its conceptual and practical differences from the standard time-average app...
Open-boundary molecular dynamics of red blood cell suspensions
Blood is a complex suspension of deformable red blood cells (RBCs), and its rheology plays a central role in physiology and pathology. While many computational studies have examined hemorheology under...
The geometric control of boundary-catalytic branching processes
Boundary-catalytic branching processes describe a broad class of natural phenomena where the population of diffusing particles grows due to their spontaneous binary branching (e.g., division, fission,...
Symmetry-controlled ultrastrong phonon–photon coupling in a terahertz cavity
Optical cavities provide a powerful means to engineer light–matter hybrid states by coupling confined electromagnetic fields with matter excitations. Achieving in situ control of the coupling strength...
Seniority-zero linear canonical transformation theory
We propose a method to solve the electronic Schrödinger equation for strongly correlated systems by applying a unitary transformation to reduce the complexity of the physical Hamiltonian. In particula...