Concept

Transition state

Related publications (156)

Chalcogen bonding catalysis

Catalysts play a major role in chemical synthesis, and catalysis is considered to be a green and economic process. Catalysis is dominated by covalent interactions between the catalyst and substrate. The design of non-covalent catalysts came into limelight ...

2024

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

Importance of hydropower reservoirs and dams in Europe to mitigate the energy crisis and to serve as a catalyst and enabler for the Green Deal

Anton Schleiss

Hydropower has a long tradition in Europe and contributed significantly during the last century to industrial development and welfare in most of the countries in Europe. The ambitious plan for an energy transition in Europe now seeks to achieve a lowcarbon ...

CRC Press/Balkema2023

Bayesian Optimization for Chemical Reactions

Philippe Schwaller, Jeff Guo, Bojana Rankovic

Reaction optimization is challenging and traditionally delegated to domain experts who iteratively pro-pose increasingly optimal experiments. Problematically, the reaction landscape is complex and often requires hundreds of experiments to reach convergence ...

Bern2023

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

Routing and charging game in ride-hailing service with electric vehicles

John Lygeros, Kenan Zhang

This paper studies the routing and charging behaviors of electric vehicles in a competitive ride-hailing market. When the vehicles are idle, they can choose whether to continue cruising to search for passengers, or move a charging station to recharge. The ...

New York2023

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

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

Planted matching problems on random hypergraphs

Lenka Zdeborová, Anshul Toshniwal, Gabriele Sicuro

We consider the problem of inferring a matching hidden in a weighted random k-hypergraph. We assume that the hyperedges' weights are random and distributed according to two different densities conditioning on the fact that they belong to the hidden matchin ...

2022

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

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