The Journal of Chemical Physics
Articles in this Issue
Interplay of tail length and confinement in the formation of interior loops in flexible chains
Loop formation between distant interior segments of a polymer is a fundamental process for biological functions such as gene regulation and protein folding. While prior studies predominantly focus on...
Coarse graining photo-isomerization reactions: Thermodynamic consistency and implications for molecular ratchets
We formulate thermodynamically consistent coarse-graining procedures for molecular systems undergoing thermally and photo-induced transitions: starting from elementary vibronic transitions, we derive...
Freezing line of polydisperse hard spheres via direct-coexistence simulations
In experimental systems, colloidal particles are virtually always at least somewhat polydisperse, which can have profound effects on their ability to crystallize. Unfortunately, accurately predicting...
Interfacial charge transfer and oxygen activation in phosphorus-doped g-C3N4/MoS2 quantum dot heterostructures: A first-principles and photocatalytic study
A phosphorus-doped graphitic carbon nitride (PCN)/MoS2 quantum dots (QDs) heterostructure was synthesized via an evaporation-induced self-assembly process. X-ray photoelectron spectroscopy and work fu...
Spectral diffusion of single Ag–In–Zn–S quantum dots elucidates the photoluminescence mechanism
Alloyed Ag–In–Zn–S colloidal quantum dots (QDs) have recently emerged as bright fluorophores with properties compatible with various applications. Although the synthetic procedures are well developed...
Conformation-specific reactions of Criegee intermediates
Carbonyl oxides, known as Criegee intermediates, play crucial roles in atmospheric chemistry and climate change. The novel production methods and direct detection of these gaseous Criegee intermediate...
Incorporating the molecular-scale into a hydrodynamic description of confined aqueous systems
Hydrodynamics provides a continuum-level description of fluid motion, but its applicability at the nanoscale becomes uncertain due to the emerging importance of molecular-level effects such as spatial...
Interaction at pre-bonding distances and bond formation for open <i>p</i>-shell atoms with different orientations of their angular momenta
We employ the ΔSCF framework to build and optimize, via the Maximum Overlap Method (MOM), non-Aufbau Hartree–Fock determinants for molecular systems containing atoms with open p-shells. We use these d...
Self-assembled hemimicelles of perfluoroalkylalkanes: How chain length, shape, and dipole determine internal structure. A new (geometrical + electrostatic) model
Perfluoroalkylalkanes form nanostructured Langmuir films comprising discrete surface aggregates or hemimicelles. The aggregates are formed by a large number of molecules (∼2000–3000), are highly monod...
Understanding the heterogeneous nucleation of ice on silver iodide using deep potential molecular dynamics
Ice nucleation is one of the most unique and widespread phase transitions on Earth. Due to the relatively low phase transition energy barrier to overcome and the ubiquitous existence of foreign substr...
Practical considerations for accurate estimation of diffusion parameters from single-particle tracking in living cells
Advances in fluorescence microscopy have enabled high-resolution tracking of individual biomolecules in living cells. However, accurate estimation of diffusion parameters from single-particle trajecto...
Computation of the heat capacity of water from first principles
Water is a unique solvent with many remarkable properties. An example is its exceptionally high heat capacity, which plays an important role in storing and transporting thermal energy, with implicatio...
Levy–Perdew–Sahni equation and its application to perform atomic calculations
Levy–Perdew–Sahni (LPS) derived the connection between the asymptotic decay of density and the ionization potential of a many-electron system using the equation for the square root of density. For thi...
How special are the dynamics of deep eutectic solvents? A look at the prototypical case of ethaline
We investigated the molecular dynamics of the prototypical deep eutectic solvent (DES) ethaline. We disentangled the different motions of its two constituents, namely choline chloride and ethylene gly...
Spatial landscape and flux for exploring protein pattern formation in rod-shaped bacteria
Spatial patterns formed by biomacromolecules such as proteins are widely present in biological systems and are closely related to fundamental cellular processes. A classic example is the spatial patte...
<i>Ab initio</i> study of the far infrared spectrum and gas phase formation reactions of methyl ethyl ketone (CH3–CO–CH2–CH3)
Highly correlated ab initio calculations are employed for a complete spectroscopic characterization of methyl ethyl ketone (MEK). Thermochemical and kinetic properties of formation processes, suitable...
Assessment of the time correlation function-based approach for absorption spectrum calculations using time-dependent density functional theory and molecular dynamics simulations
Electronic spectra, including absorption spectra, provide crucial insight into the electronic properties of molecular systems. Single-point excited-state calculations using quantum chemical (QC) metho...
Noniterative triple excitations contributions in equation-of-motion coupled-cluster theory for singlet and triplet excitation energies of closed-shell systems
In this work, we report the implementation of the equation-of-motion coupled-cluster method with noniterative triple excitations contributions [EOM-CCSD(T)(a)*] for spin-singlet and spin-triplet excit...
State specificity in association reaction of H3+ with H2
The three-body association reaction of H3+ with H2 assisted by helium and H2 was studied using a 22-pole radiofrequency ion trap instrument in the temperature range of 15–35 K. The role of the rotatio...
Chemical reactivity from linear response eigenfunctions and eigenvalues
The atom-condensed linear response function matrix can be diagonalized, and the associated eigenvectors thus obtained form a complete basis set on which any density deformation can be projected. In th...
On the connections between microcanonical and canonical ensemble dynamics in liquids
The connection between dynamics in the canonical and microcanonical ensembles is explored in the context of computing activation energies and non-Arrhenius effects. Considering the diffusion coefficie...
Exact closed-form expressions for unitary spin-adapted fermionic singlet double excitation operators
We derive exact closed-form expressions for the matrix exponential of the anti-Hermitian spin-adapted singlet double excitation fermionic operators. These expressions enable the efficient implementati...
Electron affinities of the actinide atoms from relativistic coupled cluster
The electron affinities (EAs) of the actinide atoms Ac–Pu and Bk–Lr have been calculated using the CCSD(T) method with sequences of large correlation consistent basis sets extrapolated to the complete...
Moment tensor potential and equivariant tensor network potential with explicit dispersion interactions
In this study, we investigate the effect of incorporating explicit dispersion interactions in the functional form of machine learning interatomic potentials (MLIPs), particularly in the moment tensor...
Redundant parameter dependencies in conventional and quantum linear response and equation of motion theory for unitary parameterized wave functions
Extracting molecular properties from a wave function can be performed through the linear response (LR) formalism or, equivalently, the equation of motion (EOM) formalism. For a simple model system, He...