The Journal of Chemical Physics
Articles in this Issue
Wavelength-dependent intramolecular singlet fission through an excimer-like intermediate
Singlet Fission (SF) into two triplets offers exciting avenues for high-efficiency photovoltaics and optically initializable qubits. While the chemical space of SF chromophores is ever-expanding, the...
A simple fourth order propagator based on the Magnus expansion in the Liouville space: Application to a Λ-system and assessment of the rotating wave approximation
A simple fourth-order propagator [Ture and Jang, J. Phys. Chem. A 128, 2871 (2024)] based on the Magnus expansion is extended to the Liouville space for both closed-system and Lindbladian open-system...
Does correlated orbital theory improve PBE-like functionals?
Correlated Orbital Theory (COT) provides an exact one-particle framework by imposing rigorous physical constraints on Kohn–Sham eigenvalues and, as a consequence, directly incorporates essential elect...
Distinct pH-regulated conductance behaviors of PEI-coated PET and silica nanochannels
Polyethyleneimine (PEI)-functionalized nanochannels have been extensively exploited in ion gating and biosensing. It is of great significance to explore their conductance determining ion–surface inter...
(Dis-)appearance of liquid–liquid phase transitions in a heterogeneous activated patchy particle model and experiment
The ion-activated patchy particle model is an important theoretical framework to investigate the phase behavior of globular proteins in the presence of multivalent ions. In this study, we examine and...
A variational formulation of the free energy of mixed quantum-classical systems: Coupling classical and electronic density functional theories
Combining classical density functional theory (cDFT) with quantum mechanics (QM) methods offers a computationally efficient alternative to traditional QM/molecular mechanics (MM) approaches for modeli...
Efficient all-electron periodic Fourier-transformed Coulomb method
We present an efficient algorithm for constructing an all-electron periodic Coulomb matrix based on Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions...
Polymer translocation through extended patterned pores in two dimensions: Scaling of the total translocation time
We study the translocation of a flexible polymer through extended patterned pores using molecular dynamics (MD) simulations. We consider cylindrical and conical pore geometries that can be controlled...
pyRMG: A framework for high-throughput, large-cell DFT calculations on supercomputers
Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. O...
Modification of Rys quadratures for two- and three-center electron repulsion integrals calculation
Integrals for Gaussian-type orbitals are the basis of every quantum chemical calculation. In this work, we present the efficient implementation of nuclear attraction and of two- and three-center elect...
A practical framework for rapid calculation of protein polarization energies with anisotropic atomic polarizabilities
An accurate description of electronic polarization is fundamental to modeling protein interactions and dynamics. Despite its importance, polarization is frequently omitted in classical force fields, w...
Light absorption and emission by weakly bound heteronuclear molecular ions in the superlinear crossing transition regime. The example of NeXe+
We develop a semi-analytic theory for describing nonadiabatic bound–bound, free–bound, bound–free, and free–free photoprocesses in heteronuclear ions in the regime of the superlinear potential energy...
Vibrational dynamics of liquid nitromethane at fundamental and overtone band studied by femtosecond time-resolved coherent anti-Stokes Raman spectroscopy
Time-resolved third-order and fifth-order CARS experiments were employed to systematically investigate the vibrational dynamics of liquid nitromethane (NM) molecules in both fundamental and overtone b...
Rotational excitation of AlCl induced by H2 collisions
We present the first study of the rotational excitation of AlCl(X1Σ+) induced by collisions with H2. We have calculated a four dimensional potential energy surface (PES) to describe the AlCl–H2 intera...
Structural transitions in liquid water at high temperatures and pressures: Evidence from molecular simulations
Classical molecular dynamics simulations were carried out for liquid water using the TIP4P-2005 potential model along the 50 MPa isobar, covering a wide temperature range from ambient to near-critical...
Observation of Penning electron detachment by electronically excited potassium atoms in high Rydberg states
Penning electron detachment is a process in which an electronically excited neutral species collides with an anion and detaches an electron from it by transferring its excitation energy, viz., A− + N*...
Charge screening as the key effect governing physical properties of deep eutectic solvents
In this work, we performed all-atom molecular dynamics simulations of the ionic liquids choline chloride (ChCl) and 1-ethyl-3-methylimidazolium chloride, as well as their mixtures with ethylene glycol...
Association and phase transitions in simple models for biological and soft matter condensates
We investigate a set of design principles that link specific features of interparticle interactions to predictable structural and dynamic outcomes in two-dimensional self-assembly, a framework relevan...
Machine learning potential as a guide for eutectic in ultra-refractory multicomponent ceramics
The experimental determination of eutectic points is a long-established and widely used technique, but it is generally only practical for systems with relatively low melting points. Many modern, promi...
Extended perturbative approach for quantitative calculation of the coherence excitation energy transfer in photosynthetic light harvesting complex
There are non-negligible exciton couplings and coherent oscillations in the excitation energy transfer within the light-harvesting complex and the exciton dynamics. In addition, the exciton dynamics d...
Electron correlation by exchange mapping in electronic structure calculations
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with t...
Explicit particle kinetics simulations of reactive diffusion at air–water interfaces
Reactive uptake of trace gases by aqueous aerosols reflects a balance between molecular diffusion and chemical reaction, yet separating interfacial from bulk contributions remains challenging. We pres...
Electrostatic slowdown in kinetics of spinodal decomposition
We consider the kinetics of spinodal decomposition in a mixture of oppositely charged ionic species A− and C+ with a short-range Flory–Huggins incompatibility, χ > 0, between them. This represe...
Photoelectron spectroscopy and structural characterization of [EDTA · M(II)]2− · <i>n</i> H2O (M = Ni, Cu, Zn; <i>n</i> = 0–2) complexes
We investigated microhydrated transition metal-ethylenediaminetetraacetic acid (EDTA) dianion complexes [EDTA · M(II)]2− · nH2O (M = Ni, Cu, and Zn; n = 1, 2) using cryogenic photoelectron spectroscop...
Achieving all-atom molecular dynamics accuracy from the Poisson–Boltzmann method through machine learning
All-atom molecular dynamics (MD) simulations are a standard tool for probing the structural and dynamical properties of biomolecular systems, but their accuracy comes at the cost of high computational...