化学物理
The dynamics of physical systems that require high-dimensional representation can often be captured in a few meaningful degrees of freedom called collective variables (CVs). However, identifying CVs is challenging and constitutes a…
The influence of post-build processing on the hydrogen embrittlement behavior of additively manufactured (AM) 316L stainless steel fabricated using laser powder bed fusion was assessed at both room temperature and -50$^\circ$ C via uniaxial…
We present R-matrix calculations of photoionization of molecular monomers and dimers, focusing on ammonia (NH3) and formic acid (HCOOH), utilizing configuration-interaction models including the Occupation-Restricted Multiple Active Space…
The application of an external, oriented electric field has emerged as an attractive technique for manipulating chemical reactions. Because most applications occur in solution, a theory of electric field catalysis requires treatment of the…
NASA mandate is a human mission to Mars in the 2030s and sustained exploration of Mars requires in-situ resource utilization (ISRU). Exploiting the Martian water cycle (alongside perchlorate salts that depress the freezing point of water to…
The kinetics of the oxygen reduction reaction (ORR) on the practical air cathode in a Lithium air cell, which is conventionally composed of porous carbon with or without catalysts supported on it, was investigated. The mechanism and…
The electrical double layer (EDL) at aqueous solution-metal oxide interfaces critically affects many fundamental processes in electrochemistry, geology and biology, yet understanding its microscopic structure is challenging for both theory…
We present a computational study of assembling carbon clusters and nanophases in space from carbon aggregations. Geometry optimizations and Density-functional-based tight-binding (SCC-DFTB) dynamics methods are employed to predict carbon…
Most earlier 3D structure-based molecular generation approaches follow an atom-wise paradigm, incrementally adding atoms to a partially built molecular fragment within protein pockets. These methods, while effective in designing tightly…
The $\beta$-correction to the Hartmann-Tran (HT) profile, recently introduced to model the spectral shape of a molecular transition strongly affected by the Dicke narrowing effect (Konefal et al., JQSRT 242 (2020) 106784), the HT profile…
We study the adiabatic connection that has as weak-coupling expansion the M{\o}ller-Plesset perturbation series, generalizing to the open-shell case previous closed-shell results for the large-coupling limit. We first focus on the hydrogen…
Intermolecular hydrogen transfer free radical reactions are common in the combustion process and in a number of organic chemistry reactions. Therefore, evaluating the pressure and temperature-dependent rate constants of them is of great…
We introduce a general definition of a quantum committor in order to clarify reaction mechanisms and facilitate control in processes where coherent effects are important. With a quantum committor, we generalize the notion of a transition…
Quantum chemical calculations have attracted much attention as a practical application of quantum computing. Quantum computers can prepare superpositions of electronic states with various numbers of electrons on qubits. This special feature…
In the race to reduce global CO2 emissions and achieve net-zero, chemomechanics must play a critical role in the technological development of current and next-generation batteries to improve their energy storage capabilities and their…
We report the first ever measurements of the thermalization length of low-energy electrons injected into solid para-hydrogen at a temperature \(T\approx 2.8\,\)K. The use of the pulsed Townsend photoinjection technique has allowed us to…
Radiation-induced damage of biological matter is an ubiquitous problem in nature. The influence of the hydration environment is widely discussed, but its exact role remains elusive. Utilising well defined solvated-molecule aggregates, we…
Of relevance to energy storage, electrochemistry and catalysis, ionic and dipolar liquids display unexpected behaviours-especially in confinement. Beyond adsorption, over-screening and crowding effects, experiments have highlighted novel…
The ionization potential of molecular chains is well-known to be a tunable nano-scale property that exhibits clear quantum confinement effects. State-of-the-art methods can accurately predict the ionization potential in the small molecule…
We consider reaction-transport processes in open reactors in which systems of first order reactions involving a number of gas species and solid catalysts can occur at localized active regions. Reaction products flow out of the reactor into…