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Chemically active colloids move by creating gradients in the composition of the surrounding solution and by exploiting the differences in their interactions with the various molecular species in solution. If such particles move near…
The velocity Slice Imaging technique has revolutionised electron molecule interaction studies. Multiple electrostatic lens assemblies are often used in spectrometers for resolving low kinetic energy fragments. However, in a crossed-beam…
Transition intensities for small molecules such as water and CO$_2$ can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high accuracy ab…
The free energy profile of a reaction can be estimated in a molecular-dynamics approach by imposing a mechanical constraint along a reaction coordinate (RC). Many recent studies have shown that the temperature can greatly influence the path…
The dynamics triggered by the impact of an ion onto a solid surface has been explored mainly by theoretical modeling or computer simulation to date. Results indicate that the microscopic non-equilibrium relaxation processes triggered by the…
Carbon monoxide is a simple molecule present in many astrophysical environments, and collisional excitation rate coefficients due to the dominant collision partners are necessary to accurately predict spectral line intensities and extract…
A large number of powerful, high-quality, and open-source simulation packages exist to efficiently perform molecular dynamics simulations, and their prevalence has greatly accelerated discoveries across a wide range of scientific domains.…
Determining the properties of molecules and materials is one of the premier applications of quantum computing. A major question in the field is how to use imperfect near-term quantum computers to solve problems of practical value. Inspired…
[Abridged] We present a detailed study of the physical properties of the molecular gas in a sample of 18 molecular gas-rich early-type galaxies (ETGs) from the ATLAS$ 3D sample. Our goal is to better understand the star formation processes…
There has been a long-standing quest to observe chemical reactions at low temperatures where reaction rates and pathways are governed by quantum mechanical effects. So far this field of Quantum Chemistry has been dominated by theory. The…
A thin plate or slab, prepared so that opposite faces have different surface stresses, will bend as a result of the stress difference. We have developed a classical molecular dynamics (MD) formulation where (similar in spirit to…
Physisorbed atoms on the surface of interstellar dust grains play a central role in solid state astrochemistry. Their surface reactivity is one source of the observed molecular complexity in space. In experimental astrophysics, the high…
Molecular beam experiments that use low-temperature bolometers as (energy-) detectors are well suited to the study of physisorption and recombination of hydrogen on low-temperature surfaces. Experiments where this technique is combined with…
By leveraging the Variational Quantum Eigensolver (VQE), the ``quantum equation of motion" (qEOM) method established itself as a promising tool for quantum chemistry on near term quantum computers, and has been used extensively to estimate…
We show that chemically-accurate potential energy surfaces (PESs) can be generated from quantum computers by measuring only the density along an adiabatic transition between different molecular geometries. In lieu of using phase estimation,…
Hydrogen atom transfer (HAT) reactions are essential in many biological processes, such as radical migration in damaged proteins, but their mechanistic pathways remain incompletely understood. Simulating HAT is challenging due to the need…
Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally inexpensive as compared to electronic structure calculations and allow for simulations of…
We consider the meson and baryon production in the quark-gluon plasma as applied to the early Universe and ultrarelativistic heavy ion collisions in collider. The essential feature of our investigation is to take into account a potential…
It is possible using current high intensity laser facilities to reach the quantum radiation reaction regime for energetic electrons. An experiment using a wakefield accelerator to drive GeV electrons into a counterpropagating laser pulse…
Recent theoretical investigations have indicated that rapid optical cycling should be feasible in complex polyatomic molecules with diverse constituents, geometries and symmetries. However, as a composite molecular mass grows, so does the…