Related papers: First Principles Study of Intein Reaction Mechanis…
Understanding and predicting the properties of solid-state materials from first-principles has been a great challenge for decades. Owing to the recent advances in quantum technologies, quantum computations offer a promising way to achieve…
These are lecture notes of a course that I gave to people doing research for their Ph.D. thesis in theoretical chemistry or spectroscopy. The course was given on December 9-13, 2002, in Han-sur-Lesse, Belgium. The lecture notes start with…
Reaction systems are a computational model inspired by the bio-chemical reactions that happen inside biological cells. They have been and currently are studied for their many nice theoretical properties. They are also a useful modeling tool…
The method of integral transforms is reviewed. In the framework of this method reaction observables are obtained with the bound--state calculation techniques. New developments are reported.
In the former article "Formal mathematical systems including a structural induction principle" we have presented a unified theory for formal mathematical systems including recursive systems closely related to formal grammars, including the…
How does a cause lead to an effect, and which intermediate causal steps explain their connection? This work scrutinizes the mechanistic causal reasoning capabilities of large language models (LLMs) to answer these questions through the task…
The traditional methods of the biology, based on illustrative descriptions and linear logic explanations, are discussed. This work aims to improve this approach by introducing alternative tools to describe and represent complex biological…
Nonequilibrium electron dynamics in solids is an important subject from both fundamental and technological points of view. The recent development of laser technology has enabled us to study ultrafast electron dynamics in the time domain.…
The main part of this Thesis is devoted to the dynamics of entanglement in matter-radiation interaction and circuit QED systems, and its relationship with the notion of causality. Results on non-RWA effects in circuit QED and quantum…
In arXiv:2305.03945 [math.NA], a first-order optimization algorithm has been introduced to solve time-implicit schemes of reaction-diffusion equations. In this research, we conduct theoretical studies on this first-order algorithm equipped…
Quantum mechanical methods have been devised for the elucidation and clarification of reaction paths of chemical processes over decades. While they are typically deployed in routine calculations on systems for which some insights have…
Reaction systems are a formal model that has been introduced to investigate the interactive behaviors of biochemical reactions. Based on the formal framework of reaction systems, we propose new computing models called reaction automata that…
A method to study event--by--event fluctuations of the `chemical' (particle type) composition of the final state of high energy collisions is proposed.}
Chemical reaction networks (CRNs) model the behavior of chemical reactions in well-mixed solutions and they can be designed to perform computations. In this tutorial we give an overview of various computational models for CRNs. Moreover, we…
This thesis contains the formulation and computation of quantum isometry groups.
In this thesis, we present the deterministic approach of quantum mechanics already presented in quant-ph/0103071 (Phys. lett. A 285 (2001) 27-33) of which this thesis is the embryo.
Despite significant achievements and current interest in machine learning and artificial intelligence, the quest for a theory of intelligence, allowing general and efficient problem solving, has done little progress. This work tries to…
Electronic coherences can be leveraged to control molecular dynamics, but such control is limited by ultrafast decoherence driven by coupling between electronic excitations and molecular vibrations. With the goal of understanding and…
Logic is a foundation for many modern areas of computer science. In artificial intelligence, as a basis of database query languages, as well as in formal software and hardware verification --- modelling scenarios using logical formalisms…
After a brief introduction into the general importance of polarization observables for the analysis of a reaction, the basic density matrix formalism for the description of polarization phenomena is outlined and illustrated by explicit…