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

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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 ...

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 ...

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 ...

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 ...

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 ...

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, ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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

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

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

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

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

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

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

The acidity of atmospheric particles and clouds

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

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

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

Identification of Solid Oxide Cell Elementary Processes by Electrochemical Impedance Spectroscopy

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

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

Reactivity enhancement of oxide skins in reversible Ti-doped NaAlH4

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

Hydrodynamics of orbital shaken bioreactors