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Crystal Structures of AlCr2 and MoSi2: Same Structure Type vs. Different Bonding Pattern

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Chemical Shift-Dependent Interaction Maps in Molecular Solids

David Lyndon Emsley, Manuel Cordova

Structure determinationof molecular solids through NMR crystallographyrelies on the generation of a comprehensive set of candidate crystalstructures and on the comparison of chemical shifts computed for thosecandidates with experimental values. Exploring t ...

AMER CHEMICAL SOC2023

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

Luca Binci

Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

EPFL2023

Modelling of metal alloys in realistic conditions with machine learning

Nataliya Lopanitsyna

Computer simulations based on statistical methods have emerged as a powerful tool for studying structure-property relationships at the atomistic level. However, to provide reliable insights into materials in realistic conditions, it is essential to accurat ...

EPFL2023

Selectively permeable microcapsules

Chuen-Ru Li

Microcapsules are appealing containers for delivering active ingredients, such as drugs and cosmetics, or conducting chemical and biological reactions on a small scale. To control the timing and location of release of these encapsulants, the shells of micr ...

EPFL2023

Effect of Mo addition on the mechanical and tribological properties of magnetron sputtered TiN films

Sami Rtimi

Ternary-based titanium nitride (TiN) thin films have drawn attention toward rational applications due to their wear resistance, high hardness, and corrosion resistance. The influence of Mo content on the structural, tribo-logical, and mechanical properties ...

ELSEVIER SCIENCE SA2023

What do we talk about, when we talk about single-crystal termination-dependent selectivity of Cu electrocatalysts for CO2 reduction? A data-driven retrospective

Kevin Rossi

We mine from the literature experimental data on the CO2 electrochemical reduction selectivity of Cu single crystal surfaces. We then probe the accuracy of a machine learning model trained to predict faradaic efficiencies for 11 CO2 reduction reaction prod ...

ROYAL SOC CHEMISTRY2023

Scalable Room-Temperature Synthesis of a Hydrogen-Sieving Zeolitic Membrane on a Polymeric Support

Kumar Varoon Agrawal, Jian Hao, Xuekui Duan, Mostapha Dakhchoune

Thescalable synthesis of high-temperature H-2-sieving membranesfor energy-efficient carbon capture can potentiallyenable the implementation of precombustion carbon capture at a rapidpace. ...

AMER CHEMICAL SOC2023

Tuning the reactivity of uranium towards small molecules in multimetallic complexes

Nadir Jori

One of the main goals of organometallic chemistry in the last decades was the activation of small molecule in mild reaction conditions. Even though multiple examples of catalytic cycles able to produce fine chemicals from cheap and abundant sources using t ...

EPFL2023

Magnetic structure of the two-dimensional XY antiferromagnet Sr2CoSi2O7 studied using single-crystal neutron diffraction

Bálint Náfrádi

We report a combined polarized and unpolarized neutron diffraction study on a multiferroic Sr2CoSi2O7 (SCSO) single crystal below and above the antiferromagnetic ordering temperature TN = 6.5 K. Unpolarized neutron diffraction measurements at 15 K confirm ...

AMER PHYSICAL SOC2023

Unidirectional penetration approach for characterizing sulfate attack mechanisms on cement mortars and pastes

Karen Scrivener, Qiao Wang, William Wilson

Degradation of cementitious materials by sulfate ions is commonly classified into chemical and physical sulfate attack. So-called "physical" attack dominates in many field situations, but laboratory testing focuses on "chemical" attack under full-immersion ...

Pergamon-Elsevier Science Ltd2023

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What do we talk about, when we talk about single-crystal termination-dependent selectivity of Cu electrocatalysts for CO2 reduction? A data-driven retrospective

Kevin Rossi

ROYAL SOC CHEMISTRY2023

Scalable Room-Temperature Synthesis of a Hydrogen-Sieving Zeolitic Membrane on a Polymeric Support

Kumar Varoon Agrawal, Jian Hao, Xuekui Duan, Mostapha Dakhchoune

Thescalable synthesis of high-temperature H-2-sieving membranesfor energy-efficient carbon capture can potentiallyenable the implementation of precombustion carbon capture at a rapidpace. ...

AMER CHEMICAL SOC2023

Unidirectional penetration approach for characterizing sulfate attack mechanisms on cement mortars and pastes

Karen Scrivener, Qiao Wang, William Wilson

Pergamon-Elsevier Science Ltd2023