Concept

Théorie de l'état de transition

Publications associées (207)

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...

Amer Chemical Soc2024

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

Sara Bonella, Fabio Pietrucci, David Daniel Girardier

Rare events include many of the most interesting transformation processes in condensed matter, from phase transitions to biomolecular conformational changes to chemical reactions. Access to the corresponding mechanisms, free-energy landscapes and kinetic r ...

Melville2023

Breakdown and rejuvenation of aging brain energy metabolism

Henry Markram, Daniel Keller, Jay Coggan, Cyrille Pierre Henri Favreau, Elvis Boci, Polina Shichkova, Stefano Maximiliano Antonel

Cognitive impairments and neurodegeneration in aging are linked to disrupted brain energy metabolism. We address this experimentally challenging problem with a computational molecular model that provides mechanistic insights and therapeutic predictions. Th ...

2023

Accelerated Workflow for Antiperovskite-based Solid State Electrolytes

Andrea Fedrigucci, Ivano Eligio Castelli

We developed and implemented a multi-target multi-fidelity workflow to explore the chemical space of antiperovskite materials with general formula X(3)BA (X=Li, Na, Mg) and Pm-3m space group, searching for stable high-performance solid state electrolytes f ...

WILEY-V C H VERLAG GMBH2023

Optimal enzyme utilization suggests that concentrations and thermodynamics determine binding mechanisms and enzyme saturations

Vassily Hatzimanikatis, Daniel Robert Weilandt, Asli Sahin

One of the main challenges hampering the development of kinetic models is the lack of kinetic parameters for many enzymatic reactions. Here, the authors introduce a framework to explore the catalytically optimal operating conditions of any complex enzyme m ...

NATURE PORTFOLIO2023

Molecular dynamics simulations of the evaporation of hydrated ions from aqueous solution

Philip Robin Loche

Although important for atmospheric processes and gas-phase catalysis, very little is known about the hydration state of ions in the vapor phase. Here we study the evaporation energetics and kinetics of a chloride ion from liquid water by molecular dynamics ...

NATURE PORTFOLIO2022

Relaxation time shift of Cobalt related internal friction peak in WC-Co cemented carbide

Daniele Mari, Lucas Eric Jacques Degeneve, Samy Adjam

Cemented carbides are widely used in the cutting tools industry for their mechanical properties. They are composite materials made of hard tungsten carbide grains jointed together by a ductile cobalt binder. Due to the extreme conditions of use of the tool ...

ELSEVIER SCIENCE SA2022

Precision dynamical mapping using topological data analysis reveals a hub-like transition state at rest

Raphaël Pierre Liégeois

In the absence of external stimuli, neural activity continuously evolves from one configuration to another. Whether these transitions or explorations follow some underlying arrangement or lack a predictable ordered plan remains to be determined. Here, usin ...

NATURE PORTFOLIO2022

Ultimate control in chemistry

Andreas Osterwalder

Controlling reactions between molecules is a major fundamental goal in chemistry and doing so on the level of individual quantum states is very challenging. Now, control over the reactant state and full characterization of the product-state distribution of ...

NATURE RESEARCH2021

Study of Donor-like Surface Trap Emission in GaN HEMTs

Farzan Jazaeri

Gate-lag induced trapping effects due to donor-like surface traps located in the access regions between the electrodes of AlGaN/GaN HEMTs are investigated through TCAD transient simulations. The effects of variation in trap energy level and temperature on ...

IEEE2021

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