Publications associées à Atome

Cd-113 Solid-State NMR at 21.1 T Reveals the Local Structure and Passivation Mechanism of Cadmium in Hybrid and All-Inorganic Halide Perovskites

David Lyndon Emsley, Dominik Józef Kubicki, Daniel Prochowicz, Albert Hofstetter, Brennan James Walder

Cadmium doping has recently emerged as an efficacious strategy for defect suppression and band gap tuning in hybrid as well as all-inorganic halide perovskites. However, the cadmium speciation in these materials is unknown. Here, we use high-field cadmium- ...

AMER CHEMICAL SOC2020

A metal-organic framework/polymer derived catalyst containing single-atom nickel species for electrocatalysis

Wendy Lee Queen, Emad Oveisi, Wen Luo, Daniel Teav Sun, Shuliang Yang, Li Peng, Jie Zhang, Mehrdad Asgari, Olga Trukhina, Dragos-Constantin Stoian, Ilia Kochetygov

While metal-organic frameworks (MOF) alone offer a wide range of structural tunability, the formation of composites, through the introduction of other non-native species, like polymers, can further broaden their structure/property spectrum. Here we demonst ...

ROYAL SOC CHEMISTRY2020

Bronsted and Lewis acid adducts of triazenes

Rosario Scopelliti, Kay Severin, Farzaneh Fadaei Tirani, Abdusalom Suleymanov, Iris Roswitha Landman, Frederick Mark Chadwick

The synthetic utility of triazenes rests on the fact that the triazene function can be cleaved by BrOnsted or Lewis acids, liberating diazonium compounds. However, the preferred coordination site of the acid is still a matter of debate. We have analyzed tr ...

2020

Molecular Basis of CLC Antiporter Inhibition by Fluoride

Ursula Röthlisberger, Simone Meloni, Viacheslav Bolnykh, Thomas Beck, Paolo Carloni

CLC channels and transporters conduct or transport various kinds of anions, with the exception of fluoride, which acts as an effective inhibitor. Here, we performed sub-nanosecond DFT-based QM/MM simulations of the E. coli anion/proton exchanger ClC-ec1 an ...

AMER CHEMICAL SOC2020

Asymmetric Total Synthesis of (-)-Arborisidine and (-)-19-epi-Arborisidine Enabled by a Catalytic Enantioselective Pictet-Spengler Reaction

Qian Wang, Jieping Zhu, Rémi Julien Sylvain Andres

A five-step total synthesis of arborisidine, a caged pentacyclic monoterpene indole alkaloid, has been accomplished in both racemic and enantioselective manners. The synthesis features the following three key steps: (a) a regioselective Pictet-Spengler rea ...

AMER CHEMICAL SOC2020

Atomistic-continuum coupling of random alloys

William Curtin, Till Junge, Shankha Nag

Random alloys are multicomponent systems where the atomic type on each lattice site is independent of the atom types on any other lattice site. The fluctuations in local atomic configurations inherent to the random alloy prevents the accurate application o ...

IOP PUBLISHING LTD2019

Atom-density representations for machine learning

Michele Ceriotti, Félix Benedito Clément Musil, Michael John Willatt

This has led to a proliferation of alternative ways to convert an atomic structure into an input for a machine-learning model. We introduce an abstract definition of chemical environments that is based on a smoothed atomic density, using a bra-ket notation ...

2019

Jean-Philippe Brantut, Victor Youri Helson, Kevin Etienne Robert Roux, Hideki Konishi

Strong quantum correlations in matter are responsible for some of the most extraordinary properties of material, from magnetism to high-temperature superconductivity, but their integration in quantum devices requires a strong, coherent coupling with photon ...

2019

Ethynylbenziodazolones (EBZ) as Electrophilic Alkynylation Reagents for the Highly Enantioselective Copper-Catalyzed Oxyalkynylation of Diazo Compounds

Rosario Scopelliti, Jérôme Waser, Farzaneh Fadaei Tirani, Durga Prasada Rao Hari, Lionel Schouwey, Verity Barber

Ethynylbenziodoxol(on)e (EBX) cyclic hypervalent iodine reagents are now established reagents for the alkynylation of radicals and nucleophiles, yet they present limited possibilities for further structure and reactivity modification. Herein, the first syn ...

2019

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Atome

Cd-113 Solid-State NMR at 21.1 T Reveals the Local Structure and Passivation Mechanism of Cadmium in Hybrid and All-Inorganic Halide Perovskites

A metal-organic framework/polymer derived catalyst containing single-atom nickel species for electrocatalysis

Bronsted and Lewis acid adducts of triazenes

Molecular Basis of CLC Antiporter Inhibition by Fluoride

Asymmetric Total Synthesis of (-)-Arborisidine and (-)-19-epi-Arborisidine Enabled by a Catalytic Enantioselective Pictet-Spengler Reaction

Ultrafast X-ray Spectroscopy of Heme Proteins

Atomistic-continuum coupling of random alloys

Atom-density representations for machine learning

Strongly correlated Fermions strongly coupled to light

Ethynylbenziodazolones (EBZ) as Electrophilic Alkynylation Reagents for the Highly Enantioselective Copper-Catalyzed Oxyalkynylation of Diazo Compounds

Graph Chatbot

Chattez avec Graph Search

Cd-113 Solid-State NMR at 21.1 T Reveals the Local Structure and Passivation Mechanism of Cadmium in Hybrid and All-Inorganic Halide Perovskites

A metal-organic framework/polymer derived catalyst containing single-atom nickel species for electrocatalysis

Ultrafast X-ray Spectroscopy of Heme Proteins

Asymmetric Total Synthesis of (-)-Arborisidine and (-)-19-epi-Arborisidine Enabled by a Catalytic Enantioselective Pictet-Spengler Reaction

Atom-density representations for machine learning

Molecular Basis of CLC Antiporter Inhibition by Fluoride

Bronsted and Lewis acid adducts of triazenes

Atomistic-continuum coupling of random alloys

Strongly correlated Fermions strongly coupled to light

Ethynylbenziodazolones (EBZ) as Electrophilic Alkynylation Reagents for the Highly Enantioselective Copper-Catalyzed Oxyalkynylation of Diazo Compounds