Full Reconstruction of a Crystal Unit Cell Structure during Coherent Femtosecond Motion

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Electrochemically CO2 conversion using homogeneous and nanostructured heterogeneous Ru (II) electrocatalysts

The reduction of carbon dioxide to desirable products is an urgent goal in favour of the environment, the energy-cycle and mankind. We report the electrochemical reduction of CO2 to carbon monoxide by means of the ho-mogeneous electrocatalyst (1), [Ru(bpy) ...

ELSEVIER SCI LTD2022

De Novo Crystal Structure Determination from Machine Learned Chemical Shifts

Manuel Cordova, David Lyndon Emsley, Albert Hofstetter, Martins Balodis

Determination of the three-dimensional atomic-level structure of powdered solids is one of the key goals in current chemistry. Solid-state NMR chemical shifts can be used to solve this problem, but they are limited by the high computational cost associated ...

2022

Computational Studies of the Proton-Coupled Metal Ion Transport in the SLC11/NRAMP Family of Transporters

Maria Letizia Merlini

In the last years, it has been demonstrated a link between the overload of metal ions inside nervous system cells and the onset of severe neurodegenerative diseases. This prompted the investigation of the structural and functional properties of transporter ...

EPFL2022

Order parameters for antiferromagnetic structures: A first-principles study of iridium manganese

Anirudh Raju Natarajan

We use density-functional theory to study the ordered states of iridium manganese, demonstrating a simple but powerful method for describing magnetic structures and the transitions among them. As an illustrative example, the coupling of magnetism and cryst ...

AMER PHYSICAL SOC2022

Unified theory of atom-centered representations and message-passing machine-learning schemes

Michele Ceriotti, Jigyasa Nigam, Guillaume André Jean Fraux, Sergey Pozdnyakov

Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on descriptions of atom-cen ...

AIP Publishing2022

Bragg edge tomography characterization of additively manufactured 316L steel

Christian Leinenbach, Roland Logé, Nikola Kalentics, Efthymios Polatidis, Markus Strobl

In this work we perform a neutron Bragg edge tomography of stainless steel 316L additive manufacturing samples, one as built via standard laser powder bed fusion, and one using the novel three-dimensional (3D) laser shock peening technique. First, we consi ...

AMER PHYSICAL SOC2022

Optical spectroscopy of earth-abundant zinc pnictides for photovoltaics

Elias Zsolt Stutz

Zinc phosphide (Zn3P2) is an earth-abundant semiconductor with promising properties for applications as an absorber in photovoltaics. To beat the 40 years old record power conversion efficiency of solar cells made with this material, a deep understanding o ...

EPFL2022

Fast Lead-Free Humidity Sensor Based on Hybrid Halide Perovskite

Dragan Damjanovic, László Forró, Alla Arakcheeva, Endre Horvath, Pavao Roko Andricevic, Márton Kollár, Trpimir Ivsic

An environmentally friendly analog of the prominent methylammonium lead halide perovskite, methylammonium bismuth bromide (MA3Bi2Br9), was prepared and investigated in the form of powder, single crystals and nanowires. Complete characterization via synchro ...

2022

Topological aspects of non-centrosymmetric magnets

Priya Ranjan Baral

The concept of chirality has been influencing many branches of physics for centuries. On the other hand, study of topology and related concepts have recently been introduced to the physics community. Exotic quasiparticles, such as magnetic skyrmions emerge ...

EPFL2022

Disorder-induced electronic, magnetic, and optoelectronic properties of two-dimensional materials

Cheol Yeon Cheon

Technological advancement has been in cadence with material development by improving the purity of single crystals and, at the same time, controlling their imperfections. These capabilities have been especially vital for developing new technolo-gies based ...

EPFL2022

Molecular Electronic Study of Spiro-[cyclopenta[1,2-b:5,4-b ']dithiophene-4,9 '-fluorene] Derivatives: Route to Decent Hole-Transporting Materials

Mohammad Khaja Nazeeruddin, Peng Gao, Michael Saliba, Wei Li

Spiro-type molecules have been extensively explored as hole-transporting materials (HTMs) in perovskite solar cells (PSCs). However, a closer look at the rule of design of such molecules is missing, and a combined experimental and theoretical study is need ...

AMER CHEMICAL SOC2022

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