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20022017
most citedQuantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

29.3k citations

Showing 2016Show all

263 papers · 1 filter

physics.chem-ph201638 cited

Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy

Alain C. Vaucher, Markus Reiher

The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Ha…

cond-mat.mes-hall201618 cited

Optical hyperpolarization of nitrogen donor spins in bulk diamond

M. Loretz, H. Takahashi, T. F. Segawa +2

We report hyperpolarization of the electronic spins associated with substitutional nitrogen defects in bulk diamond crystal. Hyperpolarization is achieved by optical pumping of nit…

cond-mat.mtrl-sci201636 cited

Magnetic order in 4-layered Aurivillius Phases

Axiel Yaël Birenbaum, Andrea Scaramucci, Claude Ederer

We determine the viability of 4-layered Aurivillius phases to exhibit long-range magnetic order above room temperature. We use Monte Carlo simulations to calculate transition tempe…

cond-mat.mes-hall201627 cited

Nuclear magnetic resonance and nuclear spin relaxation in AlAs quantum well probed by ESR

A. V. Shchepetilnikov, D. D. Frolov, Yu. A. Nefyodov +6

The study of nuclear magnetic resonance and nuclear spin-lattice relaxation was conducted in an asymmetrically doped to cm 16 nm AlAs quantum well gr…

physics.chem-ph201662 cited

Observation of enhanced rate coefficients in the H + H H + H reaction at low collision energies

Pitt Allmendinger, Johannes Deiglmayr, Katharina Höveler +2

The energy dependence of the rate coefficient of the H reaction has been measured in the range of collision energies between $k…

astro-ph.GA201629 cited

In and out star formation in z~1.5 quiescent galaxies from rest-frame UV spectroscopy and the far-infrared

Raphael Gobat, Emanuele Daddi, Veronica Strazzullo +18

We present a sample of 34 spectroscopically confirmed BzK-selected ~1e11 Msun quiescent galaxies (pBzK) in the COSMOS field. The targets were initially observed with VIMOS on the V…