Unlocking Actinide Chemistry: Navigating ...
Document type :
Autre communication scientifique (congrès sans actes - poster - séminaire...): Communication dans un congrès avec actes: Conférence invitée
Permalink :
Title :
Unlocking Actinide Chemistry: Navigating Challenges and Insights through the Virtual Laboratory
Author(s) :
Vallet, Valérie [Orateur]
Physico-Chimie Moléculaire Théorique [PCMT]
Severo Pereira Gomes, Andre [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Réal, Florent [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Physico-Chimie Moléculaire Théorique [PCMT]
Severo Pereira Gomes, Andre [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Réal, Florent [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Conference title :
ICCC 2024 - 45th International Conference on Coordination Chemistry
City :
Fort Collins, CO
Country :
Etats-Unis d'Amérique
Start date of the conference :
2024-07-28
Publication date :
2024-08-28
English keyword(s) :
Actinide
Relativistic quantum chemistry
Quantum embedding
Polarizable force field
Relativistic quantum chemistry
Quantum embedding
Polarizable force field
HAL domain(s) :
Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
English abstract : [en]
This presentation will illustrate the pivotal role of computational chemistry in unraveling the properties of actinide elements, a task fraught with experimental challenges in their creation, isolation, and handling. <br>By ...
Show more >This presentation will illustrate the pivotal role of computational chemistry in unraveling the properties of actinide elements, a task fraught with experimental challenges in their creation, isolation, and handling. <br>By focusing on the electronic structure of discrete actinide-containing systems, this talk addresses the unique hurdles encountered in this domain and elucidates methodologies for achieving accurate predictions of ground- and excited-state energies, bonding descriptions, and thermodynamics properties.<br>Emphasis is placed on the distinctiveness of actinides in forming specific molecules or clusters, followed by an exploration of theoretical approaches to valence and core spectroscopy, showcasing the efficacy of quantum embedding methods in reducing computational costs for medium to large-scale systems. <br>Furthermore, the presentation underscores the necessity of large-scale, rapid simulations to model actinide speciation and mobility in solution, crucial for understanding fundamental solution chemistry and liquid-liquid separation issues. A critical examination of interaction models, with a focus on tetravalent actinides, illuminates the challenges and advancements in this field.Show less >
Show more >This presentation will illustrate the pivotal role of computational chemistry in unraveling the properties of actinide elements, a task fraught with experimental challenges in their creation, isolation, and handling. <br>By focusing on the electronic structure of discrete actinide-containing systems, this talk addresses the unique hurdles encountered in this domain and elucidates methodologies for achieving accurate predictions of ground- and excited-state energies, bonding descriptions, and thermodynamics properties.<br>Emphasis is placed on the distinctiveness of actinides in forming specific molecules or clusters, followed by an exploration of theoretical approaches to valence and core spectroscopy, showcasing the efficacy of quantum embedding methods in reducing computational costs for medium to large-scale systems. <br>Furthermore, the presentation underscores the necessity of large-scale, rapid simulations to model actinide speciation and mobility in solution, crucial for understanding fundamental solution chemistry and liquid-liquid separation issues. A critical examination of interaction models, with a focus on tetravalent actinides, illuminates the challenges and advancements in this field.Show less >
Language :
Anglais
Peer reviewed article :
Oui
Audience :
Internationale
Popular science :
Non
ANR Project :
Source :
Submission date :
2024-04-26T03:14:52Z