Publications related to Ab initio

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

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

Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water

Michele Ceriotti, Piero Gasparotto

The hydrogen-bond network of water is characterized by the presence of coordination defects relative to the ideal tetrahedral network of ice, whose fluctuations determine the static and time-dependent properties of the liquid. Because of topological constr ...

Amer Chemical Soc2016

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

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

Photochromic Torsional Switch (PTS): a Light-Driven Actuator for the Dynamic Tuning of π-Conjugation Extension

Pascal Miéville, Riccardo Petraglia, Emilie Baudat, Giuseppe Sforazzini, Adrien Georges Nicolai, Adam Antoni Sobczuk, Luca Cervini

Here we present a molecular architecture that can reversibly change the geometric conformation of its π-system backbone via irradiation with two different wavelengths. The proposed ‘molecular actuator’ consists of a photoswitchable azobenzene orthogonally ...

Royal Soc Chemistry2016

Quantum versus classical protons in pure and salty ice under pressure

Richard Gaal, Livia Eleonora Bove Kado

It is generally accepted that nuclear quantum effects (NQEs) trigger the transition to the nonmolecular form of ice under increasing pressure. This picture is challenged in salty ice, where Raman scattering measurements up to 130 GPa of molecular ice VII c ...

Amer Physical Soc2016

Nanoscale Imaging of Charge Carrier and Exciton Trapping at Structural Defects in Organic Semiconductors

Klaus Kern, Christoph Grosse

Charge carrier and exciton trapping in organic semiconductors crucially determine the performance of organic (opto-)electronic devices such as organic field-effect transistors, light-emitting diodes, or solar cells. However, the microscopic origin of the r ...

Amer Chemical Soc2016

Evidence for a Strong Topological Insulator Phase in ZrTe5

Arnaud Magrez, Oleg Yazyev, Helmuth Berger, Philippe Bugnon, Alberto Crepaldi, Gabriel Albert Autes, Luca Gragnaniello

The complex electronic properties of ZrTe5 have recently stimulated in-depth investigations that assigned this material to either a topological insulator or a 3D Dirac semimetal phase. Here we report a comprehensive experimental and theoretical study of bo ...

Amer Physical Soc2016

Dynamic flexoelectric effect in perovskites from first-principles calculations

Alexander Tagantsev, Alexander Kvasov

Using the dynamical matrix of a crystal obtained from ab initio calculations, we have evaluated the strength of the dynamic flexoelectric effect and found it comparable to that of the static bulk flexoelectric effect, in agreement with earlier order-of-mag ...

Amer Physical Soc2015

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Ab initio

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

Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water

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

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

Photochromic Torsional Switch (PTS): a Light-Driven Actuator for the Dynamic Tuning of π-Conjugation Extension

Quantum versus classical protons in pure and salty ice under pressure

Nanoscale Imaging of Charge Carrier and Exciton Trapping at Structural Defects in Organic Semiconductors

Spin wave excitations in the tetragonal double perovskite Sr2CuWO6

Evidence for a Strong Topological Insulator Phase in ZrTe5

Dynamic flexoelectric effect in perovskites from first-principles calculations

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Chat with Graph Search

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

Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water

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

Quantum versus classical protons in pure and salty ice under pressure

Dynamic flexoelectric effect in perovskites from first-principles calculations

Evidence for a Strong Topological Insulator Phase in ZrTe5

Nanoscale Imaging of Charge Carrier and Exciton Trapping at Structural Defects in Organic Semiconductors

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

Spin wave excitations in the tetragonal double perovskite Sr2CuWO6

Photochromic Torsional Switch (PTS): a Light-Driven Actuator for the Dynamic Tuning of π-Conjugation Extension