化学物理
This work demonstrates the tendency of two model PANH isomers to dimerize under pure ambient evaporative conditions and then undergo complex intracluster ion-molecule reactions to produce rich chemistry. Despite the population of such…
Describing the interactions of water molecules is one of the most common, yet critical, tasks in molecular dynamics simulations. Because of its unique properties, hundreds of attempts have been made to construct an ideal interaction…
This study presents a three-dimensional electrode for hydrogen evolution reaction (HER), tackling challenges in corrosion resistance, catalytic activity, and durability. The electrode features a rod-connected diamond structure made of…
Plasmonic nanocavities are molecule-nanoparticle junctions that offer a promising approach to upconvert terahertz radiation into visible or near-infrared light, enabling nanoscale detection at room temperature. However, the identification…
We investigate a novel approach to approximate tensor-network contraction via the exact, matrix-free decomposition of full tensor-networks. We study this method as a means to eliminate the propagation of error in the approximation of…
Understanding the effects of vibrations in electron transfer (ET) dynamics and optical spectroscopies is essential to precisely interpret the role of decoherence, especially for systems embedded in solvents. In this work, we study the…
We have developed a new time propagation method, time-dependent adaptive sampling configuration interaction (TD-ASCI), to describe the dynamics of a strongly correlated system. We employ the short iterative Lanczos (SIL) method as the…
Zero- to ultralow-field nuclear magnetic resonance (ZULF NMR) is a powerful version of NMR that allows studying molecules and their transformations in the regime dominated by intrinsic spin-spin interactions. While spin dynamics at zero…
In this study, we present a general workflow that enables the automatic generation of auxiliary density basis sets for all elements of the periodic table (from H to Og) to facilitate the general applicability of relativistic Dirac-Kohn-Sham…
Titan's atmosphere possesses thick haze layers, but their formation mechanisms remain poorly understood, including the influence of oxygen-containing gas components on organic matter synthesis. As the most abundant oxygen-containing gas,…
Substituting load-bearing tissues requires hydrogels with rapid processability, excellent mechanical strength and fatigue resistance. Conventional homogeneously polymerized hydrogels with short-chains/excessive branching exhibit low…
The development of efficient and cost-effective bifunctional electrocatalysts for hydrogen-related technologies is crucial for the transition to sustainable energy. In this work, we present Pt@ZrO2 as a high-performance ceramic-based…
This review outlines several linear optical effects featured by molecular polaritons arising in the collective strong light-matter coupling regime. Under weak laser irradiation and when the single-molecule light-matter coupling can be…
The features of delayed desorption from CH4-doped Ar matrices irradiated with an electron beam of subthreshold energy were studied. Radiolysis products were detected by emission spectroscopy. The total desorption yield was monitored by…
We present a formulation and implementation of an equation-of-motion (EOM) extension of the multireference driven similarity renormalization group (MR-DSRG) formalism for ionization potentials (IP-EOM-DSRG). The IP-EOM-DSRG formalism…
Femtosecond thermal lens spectroscopy (FTLS) is a powerful analytical tool, yet its application to complex, multi-component mixtures like fragrance accords remains limited. Here, we introduce and validate a unified metric, the Femtosecond…
The ground state of second-quantized quantum chemistry Hamiltonians is key to determining molecular properties. Neural quantum states (NQS) offer flexible and expressive wavefunction ansatze for this task but face two main challenges:…
Interferometry has underpinned a century of discoveries, ranging from the disproval of the ether theory to the detection of gravitational waves, offering insights into wave dynamics with unrivalled precision through the measurement of phase…
Infrared (IR) spectroscopy is a pivotal analytical tool as it provides real-time molecular insight into material structures and enables the observation of reaction intermediates in situ. However, interpreting IR spectra often requires…
The line list for the principal isotopologue of CO calculated earlier by the present authors [1, 2] with the irregular dipole-moment function (DMF) is updated with use of the recent high-precision measurements in the 3-0 [3, 4] (Bielska et…