The Journal of Chemical Physics
Articles in this Issue
Mechanism of polymer molecular weight-dependent suppression and promotion of liquid–liquid phase separation of a protein solution by the addition of polymer
Polyethylene glycol (PEG) is a widely used precipitant to concentrate proteins. The effect of PEG is generally understood to be an entropic attraction between proteins due to the depletion effect of P...
Effect of active layer thickness on device performance of InSnZnO thin-film transistors grown by atomic layer deposition
Amorphous oxide semiconductors have garnered significant attention in recent years for their potential in flat-panel displays and back-end-of-line-compatible monolithic 3D (M3D) integration applicatio...
Unveiling the face-dependent ice growth kinetics: Insights from molecular dynamics on the basal and prism surfaces
Ice nucleation and growth are critical in many fields, including atmospheric science, cryobiology, and aviation. However, understanding the detailed mechanisms of ice crystal growth remains challengin...
Probing specific ion effects at air-aqueous dibutyl phosphate interfaces using vibrational sum frequency generation spectroscopy
Molecular properties at air–liquid and liquid–liquid interface hold the key to many processes involving molecular transport across phase boundaries from aerosol formation to carbon cycling and materia...
Excited state dynamics of a Bodipy derivative with a twisted molecular structure: Combined experimental and theoretical studies
The photophysical properties of a boron dipyrromethene (Bodipy, BDP) derivative (BDP-SA) in which one F atom at the BDP core was replaced by an O atom and condensed with salicylaldehyde were investiga...
Multiphoton dissociation dynamics of molecular oxygen O2 via two-photon resonant Rydberg states in the UV region
The photodissociation and photoionization of O2 and the subsequent photodissociation of O2+ in the wavelength region of 200 to 240 nm are reported using resonance enhanced multiphoton ionization (REMP...
ML-MCTDH-Aid: An auxiliary package for multilayer multiconfiguration time-dependent Hartree calculations
The multilayer-multiconfiguration time-dependent Hartree (ML-MCTDH) method has garnered significant attention in the realm of theoretical chemistry owing to its powerful ability to perform numerically...
Spin–lattice relaxation mechanism of magnetic field effects on singlet fission in amorphous molecular semiconductors
Singlet fission (SF) in molecular semiconductors is a photophysical process of spontaneous splitting of the excited singlet state into a pair of triplet excitons (TT-pair). This process is usually str...
Probing electronic and vibrational structures of TaC<i>n</i>−/0 (<i>n</i> = 2–4) using high-resolution photoelectron spectroscopy and theoretical calculations
We report the high-resolution photoelectron spectroscopy of transition metal carbide cluster anions TaCn− (n = 2–4) using a cryogenic ion trap combined with the slow electron velocity imaging (cryo-SE...
Gearing of nitrate ions in ammonium nitrate
Reorienting polyatomic ions such as NH4+ and NO3− exhibit weak magnetic fields because the ions at the extremities trace out current loops; if the periodic reorientations become long-range ordered (i....
Atomistic analysis of nematic phase transition in 4-cyano-4′-<i>n</i>-alkyl biphenyl liquid crystals: Sampling for the first-order phase transition and the free-energy decomposition
Molecular dynamics simulations were conducted using the generalized replica exchange method (gREM) on the 4-cyano-4′-n-alkyl biphenyl (nCB) system with n = 5, 6, 7, and 8, which exhibits a nematic–iso...
Shift of nanodroplet and nanocluster size distributions induced by dopant pick-up statistics
In pick-up experiments using nanodroplet and nanocluster beams, the size distribution of hosts carrying a specified number of dopants changes when the vapor density in the pick-up region is altered. T...
Potential distribution theory of alchemical transfer
We present an analytical description of the Alchemical Transfer Method (ATM) for molecular binding using the Potential Distribution Theory (PDT) formalism. ATM models the binding free energy by mappin...
Spontaneous formation of potential cascade enhances charge separation in PM6-Y6 organic photovoltaics
Mechanisms that enhance charge separation at donor–acceptor interfaces are the key to material design of non-fullerene electron acceptors for high-efficiency organic photovoltaics (OPV). Here, the ene...
Collective dynamic length increases monotonically in pinned and unpinned glass forming systems
The Random First-Order Transition (RFOT) theory predicts that transport proceeds by the cooperative movement of particles in domains, whose sizes increase as a liquid is compressed above a characteris...
Time-reversal symmetry in RDMFT and pCCD with complex-valued orbitals
Reduced density matrix functional theory (RDMFT) and coupled cluster theory restricted to paired double excitations (pCCD) are emerging as efficient methodologies for accounting for the so-called non-...
Cross-correlations in the fluctuation–dissipation relation influence barrier-crossing dynamics
The Generalized Langevin Equation has been successfully used to model and understand the conformational dynamics of molecules in solution. However, recent works have demonstrated that, in these kinds...
ABFML: A problem-oriented package for rapidly creating, screening, and optimizing new machine learning force fields
Machine Learning Force Fields (MLFFs) require ongoing improvement and innovation to effectively address challenges across various domains. Developing MLFF models typically involves extensive screening...
Generalized bond polarizability model for more accurate atomistic modeling of Raman spectra
Raman spectroscopy is an important tool for studying molecules, liquids and solids. While Raman spectra can be obtained theoretically from molecular dynamics (MD) simulations, this requires the calcul...
Toward an FPGA-based dedicated computer for molecular dynamics simulations
First steps toward a molecular dynamics (MD) implementation in a cluster of field-programmable gate arrays (FPGAs) are presented, reaching a simulation speed of a few microseconds/day. The nodes in th...
Electronic-vibrational resonance damping time-dependent photosynthetic energy transfer acceleration revealed by 2D electronic spectroscopy
The effects of damping time of electronic-vibrational resonance modes on energy transfer in photosynthetic light-harvesting systems are examined. Using the hierarchical equations of motion (HEOM) meth...
Structural refinement and magnetic tuning in cobalt-substituted SrFe12O19 hexaferrite
In this study, we synthesize strontium hexaferrite (SrFe12O19, SrM) with transition metal substitution cobalt (SrFe12−xCoxO19, SrCoM) with weight percentage (x = 3%, 5%, and 7%) through a chemical co-...
Defect-induced modification of electronic and optical properties of CeO2 unveiled by many-body Green’s function theory
We explore the impact of point defects, including oxygen vacancies (Ov), cerium interstitials (Ce-int), and hydroxyl groups (Hy), on the electronic and optical properties of bulk CeO2 using many-body...
Resonance-enhanced multiphoton ionization detection of vibrationally excited O2
We report a rotationally resolved spectroscopic detection scheme for vibrationally excited molecular oxygen with high sensitivity. Two-color (2 + 1′) resonance-enhanced multiphoton ionization (REMPI)...
Dispersion with fixed diagonal matrices: Exchange energy correction and an assessment of the Becke–Roussel exchange hole
An exchange-correction to the fixed diagonal matrices (FDM) method is introduced to improve accuracy when employing a single reference wavefunction. In addition, the performance of the Becke–Roussel e...