Concept

Ab initio quantum chemistry methods

Related publications (445)

Thin film bulk acoustic wave resonators tuning from first principles

Being important for the antiresonance frequency tuning of tunable thin Film Bulk Acoustic wave Resonators (FBARs), the non-linear electrostrictive coefficient was for the first time calculated for BaTiO3 and SrTiO3 using ab initio methods. Further, taking ...

American Institute of Physics2013

Hartree simulations of coupled quantum Hall edge states in corner-overgrown heterostructures

The electronic states in a corner-overgrown bent GaAs/AlGaAs quantum well heterostructure are studied with numerical Hartree simulations. Transmission electron microscope pictures of the junction sharpness are shown to justify the sharp-corner potential as ...

American Physical Society2013

First-principles model for phase stability, radiation defects and elastic properties Of W–Ta and W–V alloys

Nadine Baluc

Tungsten alloys are candidate materials for DEMO divertor applications because of their high melting point and low sputtering yield. We explore, using ab initio methods, the phase stability trend of W-Ta and W-V alloys. The available experimental phase dia ...

Elsevier2013

First-principles model for phase stability, radiation defects and elastic properties Of W-Ta and W-V alloys

Nadine Baluc

Elsevier Science Bv2013

Electronic structure of KTi(SO4)(2)center dot H2O: An S=1/2 frustrated chain antiferromagnet

Henrik Moodysson Rønnow, Julian Piatek, Goran Nilsen

The compound KTi(SO4)(2)center dot H2O was recently reported as a quasi-one-dimensional spin-1/2 compound with competing antiferromagnetic nearest-neighbor exchange J(1) and next-nearest-neighbor exchange J(2) along the chain with a frustration ratio alpha ...

American Physical Society2013

Finite-Size Supercell Correction for Charged Defects at Surfaces and Interfaces

Alfredo Pasquarello, Hannu-Pekka Komsa

A finite-size supercell correction scheme is introduced for the formation energy of charged defects at surfaces and interfaces. The scheme combines classical electrostatics with the dielectric profile and the electrostatic potential extracted from the elec ...

American Physical Society2013

Electronic Instability in a Zero-Gap Semiconductor: The Charge-DensityWave in (TaSe4)(2)I

Marco Grioni, Oleg Yazyev, Helmuth Berger, Alberto Crepaldi, Gabriel Albert Autes, Luca Moreschini, Simon Karl Moser, Cédric Tournier-Colletta

We report a comprehensive study of the paradigmatic quasi-1D compound (TaSe4)(2)I performed by means of angle-resolved photoemission spectroscopy (ARPES) and first-principles electronic structure calculations. We find it to be a zero-gap semiconductor in t ...

American Physical Society2013

The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal-Organic Framework

Berend Smit

The mechanism of CO2 adsorption in the amine-functionalized metal-organic framework mmen-Mg2(dobpdc) (dobpdc4- = 4,4′-dioxidobiphenyl-3,3′-dicarboxylate; mmen = N,N′- dimethylethylenediamine) was characterized by quantum-chemical calculations. The material ...

American Chemical Society2013

Donor and acceptor levels of organic photovoltaic compounds from first principles

Nicola Marzari, Matteo Cococcioni, Andrea Ferretti

Accurate and efficient approaches to predict the optical properties of organic semiconducting compounds could accelerate the search for efficient organic photovoltaic materials. Nevertheless, predicting the optical properties of organic semiconductors has ...

Royal Soc Chemistry2013

Unravelling the Potential for Dithienopyrrole Sensitizers in Dye-Sensitized Solar Cells

Mohammad Khaja Nazeeruddin, Ursula Röthlisberger, Jacques-Edouard Moser, Ivano Tavernelli, Robin Humphry-Baker, Peng Gao, Joël Teuscher, Basile Curchod, Aswani Yella, Negar Ashari Astani, Julien Edouard Frey, Lauren Elizabeth Polander

Two D−π−A dyes based on the dithieno[3,2-b:2′,3′-d]pyrrole π-bridge (DTP) were synthesized, characterized using UV−vis absorption spectroscopy and electrochemistry, modeled using quantum chemical calculations, and used as sensitizers in dye-sensitized sola ...

Amer Chemical Soc2013

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