Publications associées à Reply to Comment on 'Physics-based representations for machine learning properties of chemical reactions'

Publications associées (16)

Time-Dependent Deformation of Sandstone due to Chemical Corrosion: An Investigation Using the Heterogeneous Grain-Based Phase-Field Method

Fractures are diverse geological features. Despite extensive research on their varied geometries and growth mechanisms, there has been relatively little focus on how acid-rock interactions, such as reactive transport and precipitation, influence crack grow ...

SPRINGER WIEN2025

The Chemical Nature of the Oxide Directs the Stability and Reactivity of Copper|Oxide Interfaces in the Electrochemical CO2 Reduction Reaction

Raffaella Buonsanti, Petru Pasquale Albertini, Jari Leemans, Coline Marie Agathe Boulanger, Krishna Kumar

Understanding the impact of composition and interfaces between metals and oxides is a goal of interest for many chemical reactions. Herein, we propose a framework to map correlations between the electrochemical behavior of the oxide and the stability and r ...

American Chemical Society (ACS)2025

Double Layer Composite Electrode Strategy for Efficient Perovskite Solar Cells with Excellent Reverse-Bias Stability

Michael Graetzel

Perovskite solar cells (PSCs) have become the representatives of next generation of photovoltaics; nevertheless, their stability is insufficient for large scale deployment, particularly the reverse bias stability. Here, we propose a transparent conducting ...

2023

An experimental and theoretical investigation of the N(D-2) + C6H6 (benzene) reaction with implications for the photochemical models of Titan

Adriana Caracciolo

We report on a combined experimental and theoretical investigation of the N(D-2) + C6H6 (benzene) reaction, which is of relevance in the aromatic chemistry of the atmosphere of Titan. Experimentally, the reaction was studied (i) under single-collision cond ...

ROYAL SOC CHEMISTRY2023

Efficient geometric integrators for the linear and nonlinear time-dependent Schrödinger equation

Julien Roulet

Many physical and chemical reactions are driven by nonadiabatic processes, which imply the breakdown of the celebrated Born-Oppenheimer approximation. To understand these processes, experimentalists employ spectroscopic techniques. However, the obtained re ...

EPFL2022

The (not so) simple prediction of enantioselectivity - a pipeline for high-fidelity computations

Anne-Clémence Corminboeuf, Matthew Wodrich, Rubén Laplaza Solanas

The computation of reaction selectivity represents an appealing complementary route to experimental studies and a powerful means to refine catalyst design strategies. Accurately establishing the selectivity of reactions facilitated by molecular catalysts, ...

ROYAL SOC CHEMISTRY2022

The acidity of atmospheric particles and clouds

Athanasios Nenes

Acidity, defined as pH, is a central component of aqueous chemistry. In the atmosphere, the acidity of condensed phases (aerosol particles, cloud water, and fog droplets) governs the phase partitioning of semivolatile gases such as HNO3, NH3, HCl, and orga ...

Copernicus Publications2020

Sequential model identification of reaction systems-The missing path between the incremental and simultaneous approaches

Dominique Bonvin, Julien Léo Billeter, Sriniketh Srinivasan

Modeling chemical reaction systems is an important but complex task. The identified kinetic model must be able to explain all the underlying rate processes such as chemical reactions and heat and mass transfers. Traditionally, the modeling task is carried ...

2019

Exploring chemical space in the search for improved azoheteroarene-based photoswitches

Anne-Clémence Corminboeuf, Sergio Vela Llausi

In quest of improved photo switches, azoheteroarenes have emerged as a potential alternative to azobenzenes. However, to date the number and types of these species that have been subjected to study are insufficient to provide an in-depth understanding of t ...

ROYAL SOC CHEMISTRY2019

Design of Surface-Supported Bio-inspired Networks for CO2 and O2 Activation at Room Temperature

Daniel Eduardo Hurtado Salinas

The structure of a biological system defines its function. Therefore, nature has developed sophisticated systems that catalyze chemical reactions that are vital for life on earth. For instance, the photosynthesis is a biological process that is partially r ...

EPFL2018

Identification of Solid Oxide Cell Elementary Processes by Electrochemical Impedance Spectroscopy

Priscilla Caliandro

The energy sector is undergoing several transformations in an effort to tackle climate change, driving society towards reducing energy consumption and more sustainable energy conversion. In this context, electrochemical devices such as Solid Oxide Cell (SO ...

EPFL2018

Anandamide Hydrolysis in FAAH Reveals a Dual Strategy for Efficient Enzyme-Assisted Amide Bond Cleavage via Nitrogen Inversion

Ursula Röthlisberger, Pablo Campomanes Ramos, Giulia Palermo, Andrea Cavalli

Herein, we combined classical molecular dynamics (MD) and quantum mechanical/molecular mechanics (QM/MM) simulations to unravel the whole catalytic cycle of fatty acid amide hydrolase (FAAH) in complex with anandamide, the main neurotransmitters involved i ...

2015

Hyperpolarization of Deuterated Metabolites via Remote Cross-Polarization and Dissolution Dynamic Nuclear Polarization

Geoffrey Bodenhausen, Sami Jannin, Aurélien Bornet, Jonas Milani, Basile Vuichoud

In deuterated molecules such as [1-C-13]pyruvate-d(3), the nuclear spin polarization of C-13 nuclei can be enhanced by combining Hartmann-Hahn cross-polarization (CP) at low temperatures (1.2 K) with dissolution dynamic nuclear polarization (D-DNP). The po ...

American Chemical Society2014

Reactivity enhancement of oxide skins in reversible Ti-doped NaAlH4

Andreas Züttel

The reversibility of hydrogen sorption in complex hydrides has only been shown unambiguously for NaAlH4 doped with transition metal compounds. Despite a multitude of investigations of the effect of the added catalyst on the hydrogen sorption kinetics of Na ...

Amer Inst Physics2014

Ab Initio Simulations of Activated Processes : Application to CO₂ Reactions and a Photovoltaic Material

Grégoire Gallet

This thesis is devoted to the study of activated processes at the nanoscale by means of state-of-the-art computer simulations. On the one hand, we are interested in addressing specific aspects of chemico-physical processes of great practical importance, na ...

EPFL2013

Hydrodynamics of orbital shaken bioreactors

Martino Reclari

Be it to aerate a glass of wine before tasting, to accelerate a chemical reaction or to cultivate cells in suspension, the “swirling” (or orbital shaking) of a container ensures good mixing and gas exchange in a simple and intuitive way. Despite being used ...

EPFL2013