Concept

Méthode ab initio de chimie quantique

Publications associées (445)

Surface Reaction Barriometry: Methane Dissociation on Flat and Stepped Transition-Metal Surfaces

Rainer Beck, Ana Gutiérrez González, Helen Jane Chadwick, Francesco Nattino

Accurately simulating heterogeneously catalyzed reactions requires reliable barriers for molecules reacting at defects on metal surfaces, such as steps. However, first- principles methods capable of computing these barriers to chemical accuracy have yet to ...

Amer Chemical Soc2017

Ab initio study of electron energy loss spectra of bulk bismuth up to 100 eV

Iurii Timrov

The dynamical charge-density response of bulk bismuth has been studied within time-dependent density functional perturbation theory, explicitly accounting for spin-orbit coupling. The use of the Liouville-Lanczos approach allows us to calculate electron en ...

Amer Physical Soc2017

Single Crystal Growth, Structure, and Electronic Properties of Metallic Delafossite PdRhO2

Philip Johannes Walter Moll

We report growth of single crystals of the nonmagnetic metallic delafossite PdRhO2, comparing the results from three different methods. Complete crystallographic data were obtained from single crystal X-ray diffraction, and electronic structure calculation ...

2017

Predictive Determination of Band Gaps of Inorganic Halide Perovskites

Alfredo Pasquarello, Ursula Röthlisberger, Julia Anna Wiktor

We carry out first-principles calculations of band gaps of cubic inorganic perovskites belonging to the class CsBX3, with B = Pb, Sn and X = Cl, Br, I. We use the quasi particle self-consistent GW method with efficient vertex corrections to calculate the e ...

2017

Cytotoxic Half-Sandwich Rh(III) and Ir(III) beta-Diketonates

Paul Joseph Dyson, Rosario Scopelliti, Tina Riedel, Agnese Petrini

A series of half-sandwich pentamethylcyclopentadienyl rhodium(III) and iridium(III) complexes [CpM(DBM/ HDB/AVB)Cl] and [CpM(DBM/HDB/AVB)(PTA)]-[SO3CF3], where Cp* = pentamethylcyclopentadienyl, the proligands DBMH = dibenzoylmethane, HDBH = o-hydroxydi- ...

American Chemical Society2017

Estimation of transverse spin penetration length using second-harmonic measurement: Proposal of an experimental method

Jean-Philippe Ansermet

A theoretical description of spin current injection from a nonmagnetic layer into a magnetic one is presented, with the main emphasis on the description and determination of the penetration depth of spin current component transverse to the magnetization. T ...

Amer Physical Soc2016

Low Lying ππ* State of Heteroaromatic Molecules: A Challenge for Excited State Methods

Antonio Prlj

The description of low-lying ππ* states of linear acenes by standard electronic structure methods is known to be challenging. Here, we broaden the framework of this problem by considering a set of fused heteroaromatic rings and demonstrate that standard el ...

Amer Chemical Soc2016

Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli, Francesco Ambrosio

We study structural, dynamical, and electronic properties of liquid water through ab initio molecular dynamics (MD) simulations based on a hybrid functional which includes nonlocal van der Waals (vdW) interactions. The water dimer, the water hexamer, and t ...

Amer Chemical Soc2016

First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

Berend Smit, Matteo Cococcioni

We apply first-principles approaches with Hubbard U corrections for calculation of small molecule binding energetics to open-shell transition metal atoms in metal-organic frameworks (MOFs). Using density functional theory with van derWaals dispersion-corre ...

American Institute of Physics2016

CO2 capture in amine solutions: modelling and simulations with non-empirical methods

Wanda Andreoni, Fabio Pietrucci

Absorption in aqueous amine solutions is the most advanced technology for the capture of CO2, although suffering from drawbacks that do not allow exploitation on large scale. The search for optimum solvents has been pursued with empirical methods and has a ...

Iop Publishing Ltd2016

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