Publications associées à Ab Initio Excited State Properties and Dynamics of a Prototype sigma-Bridged-Donor-Acceptor Molecule

Publications associées (10)

Photocatalyzed [2σ + 2σ] and [2σ + 2π] Cycloadditions for the Synthesis of Bicyclo[3.1.1]heptanes and 5- or 6-Membered Carbocycles

Jérôme Waser, Matthew Wodrich, Vu Trung Tin Nguyen

We report the use of photocatalysis for the homolytic ring-opening of carbonyl cyclopropanes. In contrast to previous studies, our approach does not require a metal cocatalyst or a strong reductant. The carbonyl cyclopropanes can be employed for both [2σ + ...

2023

Beyond potentials: Integrated machine learning models for materials

Michele Ceriotti

Over the past decade, interatomic potentials based on machine learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure calculations, they inherit ...

SPRINGER HEIDELBERG2022

First-principles-based prediction of yield strength in the RhIrPdPtNiCu high-entropy alloy

William Curtin, Binglun Yin

High-entropy alloys are random alloys with five or more components, often near equi-composition, that often exhibit excellent mechanical properties. Guiding the design of new materials across the wide composition space requires an ability to compute necess ...

2019

Negative-pressure-induced helimagnetism in ferromagnetic cubic perovskites Sr1-xBaxCoO3

Henrik Moodysson Rønnow, Jonathan White

Helimagnetic materials are identified as promising for novel spintronic applications. Since helical spin order is manifested as a compromise of competing magnetic exchange interactions, its emergence is limited by unique constraints imposed by the crystall ...

2018

Two-Orbital Kondo Screening in a Self-Assembled Metal Organic Complex

Oleg Yazyev, Harald Brune, Stefano Rusponi, Marina Pivetta, Gabriel Albert Autes, Fabio Donati, Luca Gragnaniello, Giulia Elisabetta Pacchioni

Iron atoms adsorbed on a Cu(111) surface and buried under polyphenyl dicarbonitrile molecules exhibit strongly spatial anisotropic Kondo features with directionally dependent Kondo temperatures and line shapes, as evidenced by scanning tunneling spectrosco ...

American Chemical Society2017

First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions

Nicola Marzari

First-principles molecular dynamics simulations have been employed to analyse the proton diffusion in cubic BaZrO3 perovskite at 1300 K. A non-linear effect on the proton diffusion coefficient arising from an applied isometric strain up to 2 % of the latti ...

Springer2016

Absolute deformation potentials of two-dimensional materials

Alfredo Pasquarello, Julia Anna Wiktor

We present ab initio calculations of uniaxial absolute deformation potentials of the valence and the conduction bands in monolayer MoS2, MoSe2, WS2, WSe2, h-BN, and phosphorene. Calculations are performed using both semilocal and hybrid functionals. The ab ...

Amer Physical Soc2016

Revealing the role of electrons and phonons in the ultrafast recovery of charge density wave correlations in 1T-TiSe2

Matthias Wolf, Helmuth Berger, Arnaud Magrez

Using time-and angle-resolved photoemission spectroscopy with selective near-and midinfrared photon excitations, we investigate the femtosecond dynamics of the charge density wave ( CDW) phase in 1T-TiSe2 as well as the dynamics of CDW fluctuations at 240 ...

Amer Physical Soc2016

Charge transition levels of carbon-, oxygen-, and hydrogen-related defects at the SiC/SiO2 interface through hybrid functionals

Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas, Fabien Devynck

We calculate charge transition levels of various defects at the SiC/SiO2 interface within a scheme based on hybrid density functionals, which accurately reproduce the involved band gaps and band offsets. The defect levels are first evaluated in bulk models ...

2011

Probing the nature of the Ce 4f states in CeX9Si4 (X=Ni, Co) by high-energy spectroscopies

Marco Grioni, Xiaoqiang Wang

2007