Chemical Physics
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…
Nonadiabatic Thouless pumping of electrons is studied in the framework of topological Floquet engineering, particularly focused on how changes to chemical moieties can control the emergence of the Floquet topological phase. We employ…
All-atom, force field-based molecular dynamics simulations are essential tools in computational chemistry, enabling the prediction and analysis of biomolecular systems with atomic-level resolution. However, as system sizes and simulation…
Nitrous oxide is a long-lived greenhouse gas. Its isotopic composition provides valuable insights into sources and sinks, and about the mechanism of formation. A major challenge in the spectroscopic analysis of the isotopocule compositions…
The modeling of solid-state transformations, such as polymorphic transitions and chemical reactions in molecular crystals, is vital for many applications including drug design or the development of new synthesis methods. However, a…
We use optical-optical double-resonance (OODR) spectroscopy with a continuous wave (CW) pump and a cavity-enhanced frequency comb probe to measure high rotational energy levels of methane in the upper part of the triacontad polyad (P6). A…
We investigate the structure of a prototypical two-state conical intersection (BeH$_2$) using a phase space electronic Hamiltonian $\hat{H}_{PS}(\bR,\bP)$ that goes beyond the Born-Oppenheimer framework. By parameterizing the electronic…
The quality of machine learning interatomic potentials (MLIPs) strongly depends on the quantity of training data as well as the quantum chemistry (QC) level of theory used. Datasets generated with high-fidelity QC methods are typically…