化学物理
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…
Machine learning interatomic potentials (MLIPs) are revolutionizing the field of molecular dynamics (MD) simulations. Recent MLIPs have tended towards more complex architectures trained on larger datasets. The resulting increase in…
Nuclear spin hyperpolarization utilizing parahydrogen has the potential for broad applications in chemistry, biochemistry, and medicine. This review examines recent chemical and biochemical insights gained using parahydrogen-induced…
In nuclear magnetic resonance (NMR), the bulk magnetization of a sample is commonly assumed to be proportional to spin polarization, with each spin of the same type contributing equally to the measured signal. In this work, we prove the…
We present a new deep learning-based machine learning potential (MLP) for molecular dynamics simulations of solid carbon monoxide (CO), capable of accurately describing CO vibrations both in the fundamental state and in highly excited…
Structurally-defined molecule-based lattices such as covalent organic or metal-organic networks on substrates, have emerged as highly tunable, modular platforms for two-dimensional band structure engineering. The ability to grow…
Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…
We benchmark ionisation and excitation energies of transition-metal atoms Sc-Zn with a transcorrelated Hamiltonian combined with pseudopotentials. The similarity transformed Hamiltonian provides compact TC wave functions in affordable…
The fabrication of multilayered heterostructures is essential for advancing microelectronic and biosensing technologies. Conventional top-down manufacturing techniques are often cost-prohibitive and unsuitable for biomedical applications.…
Emissive organic radicals are currently of great interest for their potential use in the next generation of highly efficient organic light emitting diode (OLED) devices and as molecular qubits. However, simulating their optoelectronic…