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Multi-scale approach for the prediction of atomic scale properties
Related publications (41)
Investigation of mycelium film as the adhesive for poplar veneer bonding: insight into interfacial bonding mechanisms
The emergence of mycelium-bonded biocomposites has been stimulated in the quest for sustainable development. These biocomposites exhibit enhanced mechanical properties through hot pressing, with mycelium playing a crucial role as both the adhesive and rein ...
Abingdon2024Room-Temperature Quantum Optomechanics and Free-Electron Quantum Optics
Quantum optics studies how photons interact with other forms of matter, the understanding of which was crucial for the development of quantum mechanics as a whole. Starting from the photoelectric effect, the quantum property of light has led to the develop ...
EPFL2024Modeling non-covalent interactions in condensed phase
The modeling of non-covalent interactions, solvation effects, and chemical reactions in complex molecular environment is a challenging task. Current state-of-the-art approaches often rely on static computations using implicit solvent models and harmonic ap ...
EPFL2022Active sites on copper-based catalysts for electrochemical CO2 reduction selectively to C2+ products
Electrochemical CO2 reduction (eCO2RR) towards value-added chemicals, powered by renewable electricity, is a promising technology for storing the intermittent renewable energy in the form of chemical bonds. Among the various products of eCO2RR, multi-carbo ...
EPFL2022Organocatalytic Enantioselective Diels-Alder Reaction of 2-Trifluoroacetamido-1,3-dienes with alpha,beta-Unsaturated Ketones
Qian Wang, Jieping Zhu, Xinqi Zhu
We report herein the first examples of chiral phosphoric acid-catalyzed enantioselective Diels-Alder reactions between 2-trifluoroacetamido-1,3-dienes 1 and alpha,beta-unsaturated carbonyl compounds 2. Polysubstituted 1-acetamido cyclohexenes 3 were formed ...
WILEY-V C H VERLAG GMBH2022A general and efficient framework for atomistic machine learning
Over the last two decades, many technological and scientific discoveries, ranging from the development of materials for energy conversion and storage through the design of new drugs, have been accelerated by the use of preliminary in silico experiments, to ...
EPFL2021Shape-controlled Copper Nanocrystals as Electrocatalysts for CO2RR
The electrochemical CO2 reduction reaction (CO2RR) has the potential to mitigate the rising CO2 levels while storing renewable energy in chemical bonds. Copper is the only single metal electrocatalyst producing high energy dense hydrocarbons, albeit into 1 ...
EPFL2021Physics-enhanced machine learning with symmetry-adapted and long-range representations
Theoretical and computational approaches to the study of materials and molecules have, over the last few decades, progressed at an exponential rate. Yet, the possibility of producing numerical predictions that are on par with experimental measurements is t ...
EPFL2021Organocatalytic Double Ugi Reaction with Statistical Amplification of Product Enantiopurity: A Linker Cleavage Approach To Access Highly Enantiopure Ugi Products
Jieping Zhu, Shuo Tong, Qiang Feng
Here we report an organocatalytic double Ugi reaction combining the enantioselective process and ee enhancement in a single operation to afford the chiral Ugi products with very high ee values. Both bisisocyanides and bisanilines tethered by carbonate and ...
2020Exploring Perovskite-Metal Nanoassemblies for Photocatalytic Applications
The development of sustainable, renewable and economic chemical processes lies in the centre of todayâs global energy challenge. Like in plants, artificial photosynthesis offers an auspicious solution in harvesting solar energy and storing it in chemical ...
EPFL2020