相关论文: Reaction profiles for quantum chemistry-computed […
The calculations of three-body direct nuclear reactions with nonlocal optical potentials are performed for the first time using the framework of Faddeev-type scattering equations. Important nonlocality effect is found for transfer reactions…
This paper presents a load balancing strategy for reaction rate evaluation and chemistry integration in reacting flow simulations. The large disparity in scales during combustion introduces stiffness in the numerical integration of the PDEs…
We apply the ab initio no-core shell model/resonating group method approach to calculate the cross sections of the 3H(d,n)4He and 3He(d,p)4He fusion reactions. These are important reactions for the Big Bang nucleosynthesis and the future of…
Biomolecular thermodynamics and spectroscopy depend on relative conformer energies, local curvatures, and collective dipole fluctuations on the potential-energy surface. Conventional molecular mechanics force fields enable large-scale…
Resolution of discrete final states in the $^{16}$O(e,e$'$pp)$^{14}$C reaction may provide an interesting tool to discriminate between contributions from one- and two-body currents in this reaction. This is based on the observation that the…
The one- and two-step mechanisms of the $pd\to ^3H_\Lambda K^+$ reaction in the range of incident proton kinetic energy 1.13-3.0 GeV have been investigated. A remarkable peculiarity of the two-step mechanism which incorporates subprocesses…
The $^3{\rm H}(d,n)^4{\rm He}$ reaction is of significant interest in nuclear astrophysics and nuclear applications. It is an important, early step in big-bang nucleosynthesis and a key process in nuclear fusion reactors. We use one- and…
Reaction-diffusion processes are the foundational model for a diverse range of complex systems, ranging from biochemical reactions to social agent-based phenomena. The underlying dynamics of these systems occur at the individual…
The ability to reason beyond established knowledge allows Organic Chemists to solve synthetic problems and to invent novel transformations. Here, we propose a model which mimics chemical reasoning and formalises reaction prediction as…
Tailored Pt nanoparticle catalysts are promising candidates to accelerate the oxygen reduction reaction (ORR) in fuel cells. However, the search for active nanoparticle catalysts is hindered by laborious effort of experimental synthesis and…
Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural networks have gained significant attention, but their…
Particle-based simulations are an essential tool for the study of biochemical systems for scales between molecular/Brownian dynamics and the reaction-diffusion master equation. These simulations utilise proximity-based reaction conditions…
We present a systematic mathematical analysis of the qualitative steady-state response to rate perturbations in large classes of reaction networks. This includes multimolecular reactions and allows for catalysis, enzymatic reactions,…
The kinetics of bimolecular reactions in solution depends, among other factors, on intermolecular forces such as steric repulsion or electrostatic interaction. Microscopically, a pair of molecules first has to meet by diffusion before the…
Complex systems of intracellular biochemical reactions have a central role in regulating cell identities and functions. Biochemical reaction systems are typically studied using the language and tools of graph theory. However, graph…
This paper introduces WhereWulff, a semi-autonomous workflow for modeling the reactivity of catalyst surfaces. The workflow begins with a bulk optimization task that takes an initial bulk structure, and returns the optimized bulk geometry…
We present a theory for rigorous quantum scattering calculations of probabilities for chemical reactions of atoms with diatomic molecules in the presence of an external electric field. The approach is based on the fully uncoupled basis set…
Bio-oil molecule assessment is essential for the sustainable development of chemicals and transportation fuels. These oxygenated molecules have adequate carbon, hydrogen, and oxygen atoms that can be used for developing new value-added…
While attaining external field control of bimolecular chemical reactions has long been a coveted goal of physics and chemistry, the role of hyperfine interactions and dc magnetic fields in achieving such control has remained elusive. We…
The pd <--> pi+ t process has been calculated in the energy region around the Delta-resonance with elementary production/absorption mechanisms involving one and two nucleons. The isobar degrees of freedom have been explicitly included in…