The Journal of Chemical Physics
Articles in this Issue
Full-dimensional accurate potential energy surface and dynamics for the unimolecular isomerization reaction CH3NC ⇌ CH3CN
The reaction CH3NC ⇌ CH3CN, a model reaction for the study of unimolecular isomerization, is important in astronomy and atmospheric chemistry and has long been studied by numerous experiments and theo...
TIP 4 P 2005 Ice : Simulating water with two molecular states
Rigid, non-polarizable water models are very efficient from a computational point of view, and some of them have a great ability in predicting experimental properties. There is, however, little room f...
Polariton spectra under the collective coupling regime. I. Efficient simulation of linear spectra and quantum dynamics
We outline two general theoretical techniques to simulate polariton quantum dynamics and optical spectra under the collective coupling regimes described by a Holstein–Tavis–Cummings (HTC) model Hamilt...
Influence of nonequilibrium vibrational dynamics on spin selectivity in chiral molecular junctions
We explore the role of molecular vibrations in the chirality-induced spin selectivity (CISS) effect in the context of charge transport through a molecular nanojunction. We employ a mixed quantum–class...
Photochemical pathways in astronomical ices: A computational study of singlet oxygen reactions with hydrocarbons
Complex organic molecules are widespread in different areas of the interstellar medium, including cold areas, such as molecular clouds, where chemical reactions occur in ice. Among the observed molecu...
Solvatochromic charge model of isonitrile probes for investigating hydrogen-bond dynamics with 2DIR spectroscopy
Isonitrile-derivatized amino acids are emerging as highly effective infrared (IR) probes for investigating the structures and dynamics of hydrogen (H)-bonds. These probes enable the quantification of...
A composite hydrogel of porous gold nanorods and gelatin: Nanoscale structure and rheomechanical properties
Incorporating nanomaterials into hydrogels allows for the creation of versatile materials with properties that can be precisely tailored by manipulating their nanoscale structures, leading to a wide r...
Effects of quenched disorder on the kinetics and pathways of phase transition in a soft colloidal system
Although impurities are unavoidable in real-world and experimental systems, most numerical studies on nucleation focus on pure (impurity-free) systems. As a result, the role of impurities in phase tra...
The alchemical integral transform revisited
We recently introduced the Alchemical Integral Transform (AIT), enabling the prediction of energy differences, and guessed an ansatz to parameterize space r in some alchemical change λ. Here, we prese...
Electride transition in liquid aluminum under high pressure and high temperature
Despite the conventional view of liquid aluminum (l-Al) as a simple metal governed by the free-electron model, it exhibits unique bonding characteristics. This study uncovers a gradual transition from...
Observing quantum coherent oscillations in a three-level atom via electromagnetically induced transparency by two-dimensional spectroscopy
Two-dimensional electronic spectroscopy (2DES) has high spectral resolution and is a useful tool for studying atomic dynamics. In this paper, we show a smallest unit of electromagnetically induced tra...
h-CMD: An efficient hybrid fast centroid and quasi-centroid molecular dynamics method for the simulation of vibrational spectra
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the...
Simulating anharmonic vibrational polaritons beyond the long wavelength approximation
In this work, we investigate anharmonic vibrational polaritons formed due to strong light–matter interactions in an optical cavity between radiation modes and anharmonic vibrations beyond the long-wav...
A sum-frequency generation vibrational spectroscopy studies on buried liquid/liquid interfaces of CCl4/[C<i>n</i>mim][TFSA] (<i>n</i> = 4 and 8) hydrophobic ionic liquids
The liquid/liquid interfaces of room-temperature ionic liquids (RTILs) play a pivotal role in chemical reactions owing to their characteristic microscopic structure, yet the structure of hydrophobic l...
Magic-NOVEL: Suppressing electron–electron coupling effects in pulsed DNP
Pulsed dynamic nuclear polarization (DNP) enhances the nuclear magnetic resonance sensitivity by coherently transferring electron spin polarization to dipolar coupled nuclear spins. Recently, many new...
Systematic analysis of biomolecular conformational ensembles with PENSA
Atomic-level simulations are widely used to study biomolecules and their dynamics. A common goal in such studies is to compare simulations of a molecular system under several conditions—for example, w...
Dimensional confinement and superdiffusive rotational motion of uniaxial colloids in the presence of cylindrical obstacles
In biological systems such as cells, the macromolecules, which are anisotropic particles, diffuse in a crowded medium. In the present work, we have studied the diffusion of spheroidal particles diffus...
Trajectory analysis of anomalous dynamics in optical lattice
We apply the trajectory formulation to analyze the anomalous dynamics of cold atoms in an optical lattice. The phase space probability density function of cold atoms, their dynamics, and the mechanism...
Out-of-phase ELDOR spectroscopy: A precise tool for investigating structure and dynamics of charge-transfer states in organic photovoltaic blends
We developed a technique allowing the direct observation of photoinduced charge-transfer states (CTSs)—the weakly coupled electron–hole pairs preceding the completely separated charges in organic phot...
The theory of Barlow packings: Basic properties and cohesive energies from exact lattice summations within the sticky hard-sphere model
The theory of periodic Barlow multi-lattices (X1X2…XN)∞ with Xi ∈ {A, B, C} and Xi ≠ Xi+1 of stacked two-dimensional hexagonal close-packed layers is presented and used to derive exact lattice sum exp...
Active learning of molecular data for task-specific objectives
Active learning (AL) has shown promise to be a particularly data-efficient machine learning approach. Yet, its performance depends on the application, and it is not clear when AL practitioners can exp...
Controlling crystal planes of biomass-derived carbon based Mo2C NPs and the electrochemical performance
The electrochemical property of Mo2C nanoparticles (NPs) depends on the structure and crystal planes. Herein, Mo2C nanoparticles were prepared and dispersed on carbon nanosheets by the construction of...
Amorphous-dominated MgO hollow spheres enhanced fluoride adsorption: Mechanism analysis and machine learning prediction
Amorphous-dominated magnesium oxide hollow spheres (A-MgO) were prepared using a spray-drying method in this study. These hollow spheres exhibited excellent sphericity, large specific surface areas, a...
Hydrogen bonding blues: Vibrational spectroscopy of the TIP3P water model
The computational spectroscopy of water has proven to be a powerful tool for probing the structure and dynamics of chemical systems and for providing atomistic insight into experimental vibrational sp...
High-throughput computational screening of auxetic two-dimensional metal dichalcogenides and dihalides
Auxetic materials hold tremendous potential for many advanced applications, but candidates are quite scarce, especially at two dimensions. Here, we focus on two-dimensional (2D) metal dichalcogenides...