相关论文: Interactive Chemical Reactivity Exploration

In our days, the necessity of laboratory apparatus accustoming by building up specific software objects for studying the virtual evolution of physical phenomena is a major request. In this respect, the aim of the present paper is to present…

Reaction mechanism search tools have demonstrated the ability to provide insights into likely products and rate-limiting steps of reacting systems. However, reactions involving several concerted bond changes - as can be found in many key…

We theoretically characterize interactions, energetics, and chemical reaction paths in ionic two-body and three-body systems of alkali-metal and alkaline-earth-metal atoms in the context of modern experiments with cold hybrid ion-atom…

The mathematical formalism of quantum mechanics has been successfully employed in the last years to model situations in which the use of classical structures gives rise to problematical situations, and where typically quantum effects, such…

Contact-rich manipulation is difficult for robots to execute and requires accurate perception of the environment. In some scenarios, vision is occluded. The robot can then no longer obtain real-time scene state information through visual…

Interpretable scientific machine learning often trades predictive performance for structural transparency. When physical targets arise from hierarchical and nonlinear descriptor entanglement, weakly interacting white-box models underfit,…

In this thesis, we use classical, semi-classical and quantum-mechanical methods to simulate chemical reaction dynamics inside of an optical cavity. Within such a cavity, by selectively coupling vibrational modes of the reactants to the…

We implement in a reactive programming framework a simulation of three aspects of quantum mechanics: self-interference, state superposition, and entanglement. The simulation basically consists in a cellular automaton embedded in a…

We examine the problem of causal response estimation for complex objects (e.g., text, images, genomics). In this setting, classical \emph{atomic} interventions are often not available (e.g., changes to characters, pixels, DNA base-pairs).…

Chemical kinetic mechanisms can be represented by sets of elementary reactions that are easily translated into mathematical terms using physicochemical relationships. The schematic representation of reactions captures the interactions…

The computational cost of exact methods for quantum simulation using classical computers grows exponentially with system size. As a consequence, these techniques can only be applied to small systems. By contrast, we demonstrate that quantum…

Analysis of molecular scale interactions and chemical structure offers an enormous opportunity to tune material properties for targeted applications. However, designing materials from molecular scale is a grand challenge owing to the…

We introduce a framework for engineering active quantum matter that involves mimicking the role of self-propulsion through an external trapping potential that is moving along imposed trajectories traced by classical active dynamics. This…

Quantum-chemical simulations are essential for predicting energies of chemical reactions. Accurately solving the many-body Schr\"odinger equation for reagent and product states of most relevant chemical process is, however, unfeasible.…

A chemical reaction mechanism (CRM) is a sequence of molecular-level events involving bond-breaking/forming processes, generating transient intermediates along the reaction pathway as reactants transform into products. Understanding such…

Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…

Reinforcement Learning enables to train an agent via interaction with the environment. However, in the majority of real-world scenarios, the extrinsic feedback is sparse or not sufficient, thus intrinsic reward formulations are needed to…

A lot of progress has been made in recent times for simulating accurately the ground state energy of small molecules and their potential energy surface, using quantum-classical hybrid computing architecture. While these single point energy…

Computing the electronic structure of molecules with high precision is a central challenge in the field of quantum chemistry. Despite the enormous success of approximate methods, tackling this problem exactly with conventional computers is…

Normal molecular dynamics simulations are usually unable to simulate chemical reactions due to the low probability of forming the transition state. Therefore, enhanced sampling methods are implemented to accelerate the occurrence of…