Concept

Règle de Klechkowski

Publications associées (33)

High-Stable Lead-Free Solar Cells Achieved by Surface Reconstruction of Quasi-2D Tin-Based Perovskites

Michael Saliba, Antonio Abate, Feng Yang, Guixiang Li, Meng Li, Xingyu Gao, Rui Zhu, Zhe Li

Tin halide perovskites are an appealing alternative to lead perovskites. However, owing to the lower redox potential of Sn(II)/Sn(IV), particularly under the presence of oxygen and water, the accumulation of Sn(IV) at the surface layer will negatively impa ...

Weinheim2023

Pivotal Role of Intersite Hubbard Interactions in Fe-Doped alpha-MnO2

Iurii Timrov

We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped alpha-MnO2 using density-functional theory with extended Hubbard functionals. The onsite U and intersite V Hubbard parameters ar ...

AMER CHEMICAL SOC2022

Weakness of Correlation Effect Manifestation in BaNi2As2: An ARPES and LDA plus DMFT Study

Timur Kim

The electronic spectral function of BaNi2As2 is investigated using both angle-resolved photoemission spectroscopy (ARPES) and a combined computational scheme of local density approximation and dynamical mean-field theory (LDA + DMFT). In contrast to the we ...

AMER CHEMICAL SOC2021

Sub-Kelvin stereodynamics of the Ne(3P2)+N2 reaction

Andreas Osterwalder, Sean Dennis Steven Gordon, Junwen Zou

We present an experimental study of the low-energy stereodynamics of the Ne(3P2)+N2 reaction. Supersonic expansions of the two reactants are superposed in a merged beam experiment, where individual velocity control of the two beams allows us to reach avera ...

AMER PHYSICAL SOC2019

Differential steric effects in the inelastic scattering of NO(X) plus Ar: spin-orbit changing transitions

Sean Dennis Steven Gordon

Spin-orbit changing transitions for bond-axis oriented collisions of NO(X) with Ar have been investigated with full quantum state selection via a crossed molecular beam experiment at collision energies of 532 cm(-1) and 651 cm(-1). NO(X) molecules were sel ...

2019

Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina

Alfredo Pasquarello, Francesco Ambrosio, Zhendong Guo

We present a procedure for addressing extrinsic defects in amorphous oxides, in which the most stable defect configurations are identified through ab initio molecular dynamics in various charge states and studied through hybrid functional calculations. The ...

2019

Features of proteolytic properties of tetraphenylporphyrin complex with lanthanide group metals

Demetallation of metalloporphyrin molecules is one of the essential degradation reactions in photosynthesis. The effect of metalloporphyrin nature on removal of central metals from tetraphenylporphyrin complexes based on lanthanide group metals (Dy, Er, Lu ...

2018

Electron Stability and Negative-Tetron Luminescence in Free-Standing Colloidal n-Type CdSe/CdS Quantum Dots

Arianna Marchioro

We examine the effects of CdS shell growth on photochemical reduction of colloidal CdSe quantum dots (QDs) and describe the spectroscopic properties of the resulting n-type CdSe/CdS QDs. CdS shell growth greatly slows electron trapping. Because of this imp ...

2017

Electron Stability and Negative-Tetron Luminescence in Free-Standing Colloidal n-Type CdSe/CdS Quantum Dots

Arianna Marchioro

Amer Chemical Soc2017

Theory And Practice Of Uncommon Molecular Electronic Configurations

Ganna Gryn'ova

The electronic conﬁguration of the molecule is the foundation of its structure and reactivity. The spin state is one of the key characteristics arising from the ordering of electrons within the molecule’s set of orbitals. Organic molecules that have open-s ...

Wiley-Blackwell2015

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