References of "PHYSICAL REVIEW LETTERS"
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See detailUnraveling the stability of polypeptide helices: Critical role of van der Waals interactions
Tkatchenko, Alexandre UL; Rossi, M.; Blum, V. et al

in Physical Review Letters (2011), 106(11),

Folding and unfolding processes are important for the functional capability of polypeptides and proteins. In contrast with a physiological environment (solvated or condensed phases), an in vacuo study ... [more ▼]

Folding and unfolding processes are important for the functional capability of polypeptides and proteins. In contrast with a physiological environment (solvated or condensed phases), an in vacuo study provides well-defined "clean room" conditions to analyze the intramolecular interactions that largely control the structure, stability, and folding or unfolding dynamics. Here we show that a proper consideration of van der Waals (vdW) dispersion forces in density-functional theory (DFT) is essential, and a recently developed DFT+vdW approach enables long time-scale ab initio molecular dynamics simulations at an accuracy close to "gold standard" quantum-chemical calculations. The results show that the inclusion of vdW interactions qualitatively changes the conformational landscape of alanine polypeptides, and greatly enhances the thermal stability of helical structures, in agreement with gas-phase experiments. © 2011 American Physical Society. [less ▲]

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See detailHydrogen bonds and van der Waals forces in ice at ambient and high pressures
Santra, B.; Klimeš, J.; Alfè, D. et al

in Physical Review Letters (2011), 107(18),

The first principles methods, density-functional theory and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and hydrogen bonding in ambient and high-pressure ... [more ▼]

The first principles methods, density-functional theory and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and hydrogen bonding in ambient and high-pressure phases of ice. At higher pressure, the contribution to the lattice energy from vdW increases and that from hydrogen bonding decreases, leading vdW to have a substantial effect on the transition pressures between the crystalline ice phases. An important consequence, likely to be of relevance to molecular crystals in general, is that transition pressures obtained from density-functional theory exchange-correlation functionals which neglect vdW forces are greatly overestimated. © 2011 American Physical Society. [less ▲]

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See detailTrails of Kilovolt Ions Created by Subsurface Channeling
Redinger, Alex UL; Standop, Sebastian; Michely, Thomas et al

in PHYSICAL REVIEW LETTERS (2010), 104(7),

Using scanning tunneling microscopy, we observe the damage trails produced by keV noble-gas ions incident at glancing angles onto Pt(111). Surface vacancies and adatoms aligned along the ion trajectory ... [more ▼]

Using scanning tunneling microscopy, we observe the damage trails produced by keV noble-gas ions incident at glancing angles onto Pt(111). Surface vacancies and adatoms aligned along the ion trajectory constitute the ion trails. Atomistic simulations reveal that these straight trails are produced by nuclear (elastic) collisions with surface layer atoms during subsurface channeling of the projectiles. In a small energy window around 5 keV, Xe(+) ions create vacancy grooves that mark the ion trajectory with atomic precision. The asymmetry of the adatom production on the two sides of the projectile path is traced back to the asymmetry of the ion's subsurface channel. [less ▲]

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See detailLarge Neutral Barrier at Grain Boundaries in Chalcopyrite Thin Films
Hafemeister, Michael; Siebentritt, Susanne UL; Albert, Jürgen et al

in Physical Review Letters (2010), 104(196602), 1-4

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See detailEfficiency at Maximum Power of Low-Dissipation Carnot Engines
Esposito, Massimiliano UL; Kawai, Ryoichi; Lindenberg, Katja et al

in Physical Review Letters (2010), 105(15),

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See detailThree Detailed Fluctuation Theorems
Esposito, Massimiliano UL; Van den Broeck, Christian

in Physical Review Letters (2010), 104(9),

The total entropy production of a trajectory can be split into an adiabatic and a nonadiabatic contribution, deriving, respectively, from the breaking of detailed balance via nonequilibrium boundary ... [more ▼]

The total entropy production of a trajectory can be split into an adiabatic and a nonadiabatic contribution, deriving, respectively, from the breaking of detailed balance via nonequilibrium boundary conditions or by external driving.We show that each of them, the total, the adiabatic, and the nonadiabatic trajectory entropy, separately satisfies a detailed fluctuation theorem. [less ▲]

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See detailIndium-Gallium Segregation in CulnxGa1-xSe2: An Ab Initio Based Monte Carlo Study
Ludwig, Christian D. R.; Gruhn, Thomas; Felser, Claudia et al

in Physical Review Letters (2010), 105

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See detailStacking and registry effects in layered materials: The case of hexagonal boron nitride
Marom, N.; Bernstein, J.; Garel, J. et al

in Physical Review Letters (2010), 105(4),

The interlayer sliding energy landscape of hexagonal boron nitride (h-BN) is investigated via a van der Waals corrected density functional theory approach. It is found that the main role of the van der ... [more ▼]

The interlayer sliding energy landscape of hexagonal boron nitride (h-BN) is investigated via a van der Waals corrected density functional theory approach. It is found that the main role of the van der Waals forces is to anchor the layers at a fixed distance, whereas the electrostatic forces dictate the optimal stacking mode and the interlayer sliding energy. A nearly free-sliding path is identified, along which band gap modulations of ∼0.6eV are obtained. We propose a simple geometric model that quantifies the registry matching between the layers and captures the essence of the corrugated h-BN interlayer energy landscape. The simplicity of this phenomenological model opens the way to the modeling of complex layered structures, such as carbon and boron nitride nanotubes. © 2010 The American Physical Society. [less ▲]

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See detailPrecursor mediated crystallization in suspensions of hard shperes
Schilling, Tanja UL; Schöpe, H. J.; Oettel, M. et al

in Physical Review Letters (2010), 105

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See detailUniversality of Efficiency at Maximum Power
Esposito, Massimiliano UL; Lindenberg, Katja; Van den Broeck, Christian

in Physical Review Letters (2009), 102(13),

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See detailAccurate molecular van der Waals interactions from ground-state electron density and free-atom reference data
Tkatchenko, Alexandre UL; Scheffler, M.

in Physical Review Letters (2009), 102(7),

We present a parameter-free method for an accurate determination of long-range van der Waals interactions from mean-field electronic structure calculations. Our method relies on the summation of ... [more ▼]

We present a parameter-free method for an accurate determination of long-range van der Waals interactions from mean-field electronic structure calculations. Our method relies on the summation of interatomic C6 coefficients, derived from the electron density of a molecule or solid and accurate reference data for the free atoms. The mean absolute error in the C6 coefficients is 5.5% when compared to accurate experimental values for 1225 intermolecular pairs, irrespective of the employed exchange-correlation functional. We show that the effective atomic C6 coefficients depend strongly on the bonding environment of an atom in a molecule. Finally, we analyze the van der Waals radii and the damping function in the C6R-6 correction method for density-functional theory calculations. © 2009 The American Physical Society. [less ▲]

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See detailRapid Coarsening of Ion Beam Ripple Patterns by Defect Annihilation
Hansen, Henri; Redinger, Alex UL; Messlinger, Sebastian et al

in PHYSICAL REVIEW LETTERS (2009), 102(14),

Ripple patterns formed on Pt(111) through grazing incidence ion beam erosion coarsen rapidly. At and below 450 K coarsening of the patterns is athermal and kinetic, unrelated to diffusion and surface free ... [more ▼]

Ripple patterns formed on Pt(111) through grazing incidence ion beam erosion coarsen rapidly. At and below 450 K coarsening of the patterns is athermal and kinetic, unrelated to diffusion and surface free energy. Similar to the situation for sand dunes, coarsening takes place through annihilation reactions of mobile defects in the pattern. The defect velocity derived on the basis of a simple model agrees quantitatively with the velocity of monatomic steps illuminated by the ion beam. [less ▲]

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See detailComment on "Huge Excitonic Effects in Layered Hexagonal Boron Nitride"
Wirtz, Ludger UL; Marini, Andrea; Gruning, Myrta et al

in Physical Review Letters (2008), 100(18),

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See detailSpiral growth and step edge barriers
Redinger, Alex UL; Ricken, Oliver; Kuhn, Philipp et al

in PHYSICAL REVIEW LETTERS (2008), 100(3),

The growth of spiral mounds containing a screw dislocation is compared to the growth of wedding cakes by two-dimensional nucleation. Using phase field simulations and homoepitaxial growth experiments on ... [more ▼]

The growth of spiral mounds containing a screw dislocation is compared to the growth of wedding cakes by two-dimensional nucleation. Using phase field simulations and homoepitaxial growth experiments on the Pt(111) surface we show that both structures attain the same large scale shape when a significant step-edge barrier suppresses interlayer transport. The higher vertical growth rate of the spiral mounds on Pt(111) reflects the different incorporation mechanisms for atoms in the top region and can be formally represented by an enhanced apparent step-edge barrier. [less ▲]

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See detailElectron-electron correlation in graphite: A combined angle-resolved photoemission and first-principles study
Grueneis, A.; Attaccalite, C.; Pichler, T. et al

in Physical Review Letters (2008), 100(3), 037601

The full three-dimensional dispersion of the pi bands, Fermi velocities, and effective masses are measured with angle-resolved photoemission spectroscopy and compared to first-principles calculations. The ... [more ▼]

The full three-dimensional dispersion of the pi bands, Fermi velocities, and effective masses are measured with angle-resolved photoemission spectroscopy and compared to first-principles calculations. The band structure by density-functional theory underestimates the slope of the bands and the trigonal warping effect. Including electron-electron correlation on the level of the GW approximation, however, yields remarkable improvement in the vicinity of the Fermi level. This demonstrates the breakdown of the independent electron picture in semimetallic graphite and points toward a pronounced role of electron correlation for the interpretation of transport experiments and double-resonant Raman scattering for a wide range of carbon based materials. [less ▲]

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See detailSuppression of Decoherence in Fast-Atom Diffraction at Surfaces
Aigner, F.; Simonovic, N.; Solleder, B. et al

in Physical Review Letters (2008), 101(25),

Scattering of fast neutral atoms with keV kinetic energies at alkali-halide surfaces under grazing angles displays intriguing diffraction patterns. The surprisingly strong persistence of quantum coherence ... [more ▼]

Scattering of fast neutral atoms with keV kinetic energies at alkali-halide surfaces under grazing angles displays intriguing diffraction patterns. The surprisingly strong persistence of quantum coherence despite the impulsive interaction with an environment at solid state density and elevated temperatures raises fundamental questions such as to the suppression of decoherence and of the quantum-to-classical crossover. We present an ab initio simulation of the quantum diffraction of fast helium beams at a LiF (100) surface in the < 110 > direction and compare with recent experimental diffraction data. From the quantitative reconstruction of diffraction images the vertical LiF-surface reconstruction, or buckling, can be determined. [less ▲]

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See detailDepletion-induced percolation in networks of nanorods
Schilling, Tanja UL; Jungblut, S.; Miller, M. A.

in Physical Review Letters (2007), 98(10),

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See detailVibrational properties of hexagonal boron nitride: Inelastic X-ray scattering and ab initio calculations
Serrano, J.; Bosak, A.; Arenal, R. et al

in Physical Review Letters (2007), 98(9), 095503

The phonon dispersion relations of bulk hexagonal boron nitride have been determined from inelastic x-ray scattering measurements and analyzed by ab initio calculations. Experimental data and calculations ... [more ▼]

The phonon dispersion relations of bulk hexagonal boron nitride have been determined from inelastic x-ray scattering measurements and analyzed by ab initio calculations. Experimental data and calculations show an outstanding agreement and reconcile the controversies raised by recent experimental data obtained by electron-energy loss spectroscopy and second-order Raman scattering. [less ▲]

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See detailPotential energy landscape of monolayer-surface systems governed by repulsive lateral interactions: The case of (3 x 3)-I-Pt(111)
Tkatchenko, Alexandre UL; Batina, Nikola; Galvan, Marcelo

in PHYSICAL REVIEW LETTERS (2006), 97(3),

Combined density functional theory (DFT) and Monte Carlo (MC) approach is applied to study the potential energy landscape of four iodine atoms adsorbed on the Pt(111) surface in a (3x3) unit cell. Three ... [more ▼]

Combined density functional theory (DFT) and Monte Carlo (MC) approach is applied to study the potential energy landscape of four iodine atoms adsorbed on the Pt(111) surface in a (3x3) unit cell. Three critical points were identified: (3x3)-sym and (3x3)-asym, corresponding to structures well known from experimental studies, while the third one (3x3)-zigzag is a new structure not reported before. An interaction model fitted to DFT calculations allows us to explain the difference between arrangements of iodine monolayer in vacuum, air, and solution environments as a result of different repulsion regimes. [less ▲]

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See detailExcitons in boron nitride nanotubes: Dimensionality effects
Wirtz, Ludger UL; Marini, A.; Rubio, A.

in Physical Review Letters (2006), 96(12), 126104

We show that the optical absorption spectra of boron nitride (BN) nanotubes are dominated by strongly bound excitons. Our first-principles calculations indicate that the binding energy for the first and ... [more ▼]

We show that the optical absorption spectra of boron nitride (BN) nanotubes are dominated by strongly bound excitons. Our first-principles calculations indicate that the binding energy for the first and dominant excitonic peak depends sensitively on the dimensionality of the system, varying from 0.7 eV in bulk hexagonal BN via 2.1 eV in the single sheet of BN to more than 3 eV in the hypothetical (2,2) tube. The strongly localized nature of this exciton dictates the fast convergence of its binding energy with increasing tube diameter towards the sheet value. The absolute position of the first excitonic peak is almost independent of the tube radius and system dimensionality. This provides an explanation for the observed "optical gap" constancy for different tubes and bulk hexagonal BN. [less ▲]

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