The Journal of Chemical Physics
Articles in this Issue
Imaging the photodissociation dynamics of vibrationless and vibrationally excited CH3S radicals
The photodissociation dynamics of CH3S radicals was studied at different excitation energies within the first absorption band. The CH3S radicals were produced with a broad vibrational energy distribut...
Spin–orbit <i>ab initio</i> and density functional theory study of vinyl iodide: Molecular properties and photodissociation dynamics
We present a comprehensive theoretical investigation of vinyl iodide (VI), examining its molecular properties and photodissociation dynamics using high-level ab initio and density functional theory me...
The role of the pre-exponential factor on temperature programmed desorption spectra: A computational study of frozen species on interstellar icy grain mantles
Temperature programmed desorption (TPD) is a well-known technique to study gas-surface processes, and it is characterized by two main quantities: the adsorbate binding energy and the pre-exponential f...
Toward data-driven predictive modeling of electrocatalyst stability and surface reconstruction
Catalyst dissolution and surface restructuring are ubiquitous in electrocatalysis, often leading to formidable activity–stability trade-offs and obscure electrochemically induced surface species that...
Hierarchically cactus-like nickel sulfide–lanthanum carbonate hydroxide composite for urea-assisted water splitting
Hydrogen production from water electrolysis is mainly affected by the high overpotential and slow reaction kinetics of the anodic oxygen evolution reaction (OER). Replacing slow oxygen evolution react...
Electron spin, kinetic energy, and stereodynamics control of the reaction between 9-methyl-8-oxoguanine radical cation and nitric oxide
8-oxoguanine (OG) is a prevalent DNA lesion and exhibits a significantly lower oxidation potential than natural nucleic acid components, making the formation of OG•+ radical cation the most efficient...
Bonding and the dynamics of glassy network liquids
The Random First Order Transition (RFOT) theory of glasses provides a unified framework for explaining the observed correlations of the kinetic and thermodynamic behaviors of glass-forming liquids hav...
Unraveling the mechanisms of charge-separation in a dibenzo[<i>b</i>,<i>d</i>]thiophene sulfone polymer photocatalyst using time-resolved electronic absorption spectroscopy
Organic polymer photocatalysts have gained much interest in recent years, largely because of their photocatalytic activity toward sacrificial hydrogen production from water. Time-resolved electronic a...
Multireference configuration interaction study of potential energy curves of gold monotelluride (AuTe) and energy levels of Te atom incorporating spin–orbit coupling
The potential energy curves (PECs) for the ground and low-lying excited states of AuTe are calculated using multireference configuration interaction with the Davidson correction, incorporating spin–or...
Quantum dynamics of dissipative two-level systems and intradimer excitation energy transfer in the presence of static disorder
We use the numerically exact, fully quantum mechanical small matrix path integral (SMatPI) methodology to investigate the time evolution of the reduced density matrix (RDM) following photoexcitation o...
Kinetics of seeded protein aggregation: Theory and application
“Seeding” is the addition of preformed fibrils to a solution of monomeric protein to accelerate its aggregation into new fibrils. It is a versatile and widely used tool for scientists studying protein...
Nonadiabatic ring-polymer instanton rate theory: A generalized dividing-surface approach
Constructing an accurate approximation to nonadiabatic rate theory that is valid for arbitrary values of the electronic coupling has been a long-standing challenge in theoretical chemistry. Ring-polym...
Interpretable machine learned predictions of adsorption energies at the metal–oxide interface
The conversion of CO2 to value-added compounds is an important part of the effort to store and reuse atmospheric CO2 emissions. Here, we focus on CO2 hydrogenation over so-called inverse catalysts: tr...
Unraveling the facet dependent activity and surface reactive species in ketonization of acetic acid on CeO2(111) and (110)
A combined density functional theory and microkinetic study of the ketonization of acetic acid on facets of CeO2 has been performed to understand the reaction mechanism by identifying the key reactive...
Thermal equilibrium in coupled trajectory mixed quantum–classical dynamics
Detailed balance, the correct thermalization of electronic state populations, is an essential and elusive property of quantum–classical non-adiabatic dynamics methods. While some methods can reproduce...
Lattice thermal conductivity of CsSnBr3/Cs2SnBr6 interface from <i>ab initio</i> based neuroevolution potential simulations
Engineering of interface phonons is of vital importance to achieve extremely low thermal conducting candidates, which are crucial for energy conversion devices. Here, we reported an ultralow lattice t...
Probing solvent fluctuations in deep eutectic solvents: Influence of probe charge and nano-domain localization
Deep eutectic solvents (DESs) segregate into hydrogen bond acceptor or hydrogen bond donor (HBD) rich nano-domains, leading to molecular heterogeneity. Understanding how this heterogeneity affects the...
Ring polymer molecular dynamics with independent-bead approximation
It was recently reported [Zhao et al., Phys. Rev. Lett. 130, 166401 (2023)] that the full quantum dynamics of a correlated electron–nuclear system can be approximated to the dynamics of a classical ri...
Anisotropic interlayer force fields for van der Waals interfaces: Development and applications
The anisotropic nature of layered materials is key to many of their unique physical properties. The design and control of novel layered architectures requires a microscopic understanding of their intr...
Rotational envelope simulations in photodetachment spectroscopy: Precise measurement of electron affinity of NO and O2
The slow-electron velocity-map imaging (SEVI) technique can achieve accuracy better than 0.1 meV for atomic electron affinity (EA) determinations. However, molecular photoelectron energy spectra frequ...
On the rank-reduced relativistic coupled cluster method
The efficiency of the Tucker decomposition of amplitude tensors within the single-reference relativistic coupled cluster method with single and double excitations was studied in a series of benchmark...
Self-assembly and time-dependent control of active and passive triblock Janus colloids
We perform Brownian dynamics simulations to explore the self-assembly of a two-dimensional model system of triblock Janus colloids as an example of “patchy” colloids forming complex structures. Previo...
Pressure-enhanced and quantum-dot-activated photoluminescence in zero-dimensional organic metal halide hybrids family: Dual-channel modulation
Lead-free zero-dimensional (0D) organic metal halide hybrids (OMHHs) offer exceptional structural and property flexibility for applications in electronics and optoelectronics. Here, a comprehensive in...
Two-photon photodissociation dynamics study of CS2: The S(1S) atom channel
Two-photon photodissociation dynamics of carbon disulfide (CS2) were studied by means of the sliced velocity map ion imaging technique. The S(1S) + CS(X1Σ+) channel was directly observed from the meas...
Population and decay of <i>T</i>-shaped ArI2 van der Waals complex ion-pair states studied using two-step, two-color excitation and luminescence spectra measurements
Two-step, two-color populations of T-shaped ArI2(E,vE = 0–2,nE) complexes, accompanied by their electronic predissociation, have been studied. The luminescence spectra of the ion-pair I2(IP,vIP), IP =...