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2006


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Weighting of experimental evidence in macromolecular structure determination

Habeck, M., Rieping, W., Nilges, M.

Proceedings of the National Academy of Sciences of the United States of America, 103(6):1756-1761, February 2006 (article)

Abstract
The determination of macromolecular structures requires weighting of experimental evidence relative to prior physical information. Although it can critically affect the quality of the calculated structures, experimental data are routinely weighted on an empirical basis. At present, cross-validation is the most rigorous method to determine the best weight. We describe a general method to adaptively weight experimental data in the course of structure calculation. It is further shown that the necessity to define weights for the data can be completely alleviated. We demonstrate the method on a structure calculation from NMR data and find that the resulting structures are optimal in terms of accuracy and structural quality. Our method is devoid of the bias imposed by an empirical choice of the weight and has some advantages over estimating the weight by cross-validation.

ei

Web DOI [BibTex]

2006


Web DOI [BibTex]


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Classification of Faces in Man and Machine

Graf, A., Wichmann, F., Bülthoff, H., Schölkopf, B.

Neural Computation, 18(1):143-165, January 2006 (article)

ei

PDF Web [BibTex]

PDF Web [BibTex]


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Combining a Filter Method with SVMs

Lal, T., Chapelle, O., Schölkopf, B.

In Feature Extraction: Foundations and Applications, Studies in Fuzziness and Soft Computing, Vol. 207, pages: 439-446, Studies in Fuzziness and Soft Computing ; 207, (Editors: I Guyon and M Nikravesh and S Gunn and LA Zadeh), Springer, Berlin, Germany, 2006 (inbook)

Abstract
Our goal for the competition (feature selection competition NIPS 2003) was to evaluate the usefulness of simple machine learning techniques. We decided to use the correlation criteria as a feature selection method and Support Vector Machines for the classification part. Here we explain how we chose the regularization parameter C of the SVM, how we determined the kernel parameter and how we estimated the number of features used for each data set. All analyzes were carried out on the training sets of the competition data. We choose the data set Arcene as an example to explain the approach step by step. In our view the point of this competition was the construction of a well performing classifier rather than the systematic analysis of a specific approach. This is why our search for the best classifier was only guided by the described methods and that we deviated from the road map at several occasions. All calculations were done with the software Spider [2004].

ei

PDF DOI [BibTex]

PDF DOI [BibTex]


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Embedded methods

Lal, T., Chapelle, O., Weston, J., Elisseeff, A.

In Feature Extraction: Foundations and Applications, pages: 137-165, Studies in Fuzziness and Soft Computing ; 207, (Editors: Guyon, I. , S. Gunn, M. Nikravesh, L. A. Zadeh), Springer, Berlin, Germany, 2006 (inbook)

Abstract
Embedded methods are a relatively new approach to feature selection. Unlike filter methods, which do not incorporate learning, and wrapper approaches, which can be used with arbitrary classifiers, in embedded methods the features selection part can not be separated from the learning part. Existing embedded methods are reviewed based on a unifying mathematical framework.

ei

PDF Web [BibTex]

PDF Web [BibTex]


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Chiral molecules split light: Reflection and refraction in a chiral liquid

Ghosh, A., Fischer, P.

PHYSICAL REVIEW LETTERS, 97(17), 2006, Featured highlight ‘Fundamental optical physics: Refraction’ Nature Photonics, Nov. 2006. (article)

Abstract
A light beam changes direction as it enters a liquid at an angle from another medium, such as air. Should the liquid contain molecules that lack mirror symmetry, then it has been predicted by Fresnel that the light beam will not only change direction, but will actually split into two separate beams with a small difference in the respective angles of refraction. Here we report the observation of this phenomenon. We also demonstrate that the angle of reflection does not equal the angle of incidence in a chiral medium. Unlike conventional optical rotation, which depends on the path-length through the sample, the reported reflection and refraction phenomena arise within a few wavelengths at the interface and thereby suggest a new approach to polarimetry that can be used in microfluidic volumes.

Featured highlight ‘Fundamental optical physics: Refraction’ Nature Photonics, Nov. 2006.

pf

DOI [BibTex]

DOI [BibTex]


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Direct chiral discrimination in NMR spectroscopy

Buckingham, A., Fischer, P.

CHEMICAL PHYSICS, 324(1):111-116, 2006 (article)

Abstract
Conventional nuclear magnetic resonance spectroscopy is unable to distinguish between the two mirror-image forms (enantiomers) of a chiral molecule. This is because the NMR spectrum is determined by the chemical shifts and spin-spin coupling constants which - in the absence of a chiral solvent - are identical for the two enantiomers. We discuss how chirality may nevertheless be directly detected in liquid-state NMR spectroscopy: In a chiral molecule, the rotating nuclear magnetic moment induces an electric dipole moment in the direction perpendicular to itself and to the permanent magnetic field of the spectrometer. We present computations of the precessing electric polarization following a pi/2 pulse. Our estimates indicate that the electric polarization should be detectable in favourable cases. We also predict that application of an electrostatic field induces a chirally sensitive magnetization oscillating in the direction of the permanent magnetic field. We show that the electric-field-perturbed chemical shift tensor, the nuclear magnetic shielding polarizability, underlies these chiral NMR effects. (c) 2005 Elsevier B.V. All rights reserved.

pf

DOI [BibTex]

DOI [BibTex]


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An ultrasonic standing-wave-actuated nano-positioning walking robot: piezoelectric-metal composite beam modeling

Son, K. J., Kartik, V., Wickert, J. A., Sitti, M.

Journal of vibration and control, 12(12):1293-1309, Sage Publications, 2006 (article)

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[BibTex]

[BibTex]


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NONLINEAR OPTICAL PROPERTIES OF CHIRAL LIQUIDS Electric-dipolar pseudoscalars in nonlinear optics

Fischer, P., Champagne, B.

In NON-LINEAR OPTICAL PROPERTIES OF MATTER: FROM MOLECULES TO CONDENSED PHASES, 1, pages: 359-381, Challenges and Advances in Computational Chemistry and Physics, 2006 (incollection)

Abstract
We give all overview of linear and nonlinear optical processes that can be specific to chiral molecules in isotropic media. Specifically, we discuss the pseudoscalars that underlie nonlinear optical activity and chiral frequency conversion processes in fluids. We show that nonlinear optical techniques open entirely new ways of exploring chirality: Sum-frequency-generation (SFG) at second-order and BioCARS at fourth-order arise in the electric-dipole approximation and do not require circularly polarized light to detect chiral molecules in solution. Here the frequency conversion in itself is a measure of chirality. This is in contrast to natural optical activity phenomena which are based on the interference of radiation from induced oscillating electric and magnetic dipoles, and which are observed as a differential response to right and left circularly polarized light. We give examples from our SFG experiments in optically active solutions and show how the application of an additional static electric field to sum-frequency generation allows the absolute configuration of the chiral solute to be determined via all electric-dipolar process. Results from ab initio calculations of the SFG pseudoscalar are presented for a number of chiral molecules

pf

[BibTex]

[BibTex]


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Ring-resonator-based frequency-domain optical activity measurements of a chiral liquid

Vollmer, F., Fischer, P.

OPTICS LETTERS, 31(4):453-455, 2006 (article)

Abstract
Chiral liquids rotate the plane of polarization of linearly polarized light and are therefore optically active. Here we show that optical rotation can be observed in the frequency domain. A chiral liquid introduced in a fiber-loop ring resonator that supports left and right circularly polarized modes gives rise to relative frequency shifts that are a direct measure of the liquid's circular birefringence and hence of its optical activity. The effect is in principle not diminished if the circumference of the ring is reduced. The technique is similarly applicable to refractive index and linear birefringence measurements. (c) 2006 Optical Society of America.

pf

DOI [BibTex]


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Sign of the refractive index in a gain medium with negative permittivity and permeability

Chen, Y., Fischer, P., Wise, F.

JOURNAL OF THE OPTICAL SOCIETY OF AMERICA B-OPTICAL PHYSICS, 23(1):45-50, 2006 (article)

Abstract
We show how the sign of the refractive index in any medium may be derived using a rigorous analysis based on Einstein causality. In particular, we consider left-handed materials, i.e., media that have negative permittivities and permeabilities at the frequency of interest. We find that the consideration of gain in such media can give rise to a positive refractive index. (c) 2006 Optical Society of America.

pf

DOI [BibTex]

DOI [BibTex]


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IEEE TRANSACTIONS ON ROBOTICS

VOLZ, RICHARD A, TARN, TJ, MACIEJEWSKI, ANTHONY A, LEE, SUKHAN, BICCHI, ANTONIO, DE LUCA, ALESSANDRO, LUH, PETER B, TAYLOR, RUSSELL H, BEKEY, GEORGE A, ARAI, HIROHIKO, others

2006 (article)

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[BibTex]

[BibTex]


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Design methodology for biomimetic propulsion of miniature swimming robots

Behkam, B., Sitti, M.

Trans.-ASME Journal of Dynamic Systems Measurement and Control, 128(1):36, ASME, 2006 (article)

pi

Project Page [BibTex]

Project Page [BibTex]


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Augmented reality user interface for an atomic force microscope-based nanorobotic system

Vogl, W., Ma, B. K., Sitti, M.

IEEE transactions on nanotechnology, 5(4):397-406, IEEE, 2006 (article)

pi

[BibTex]

[BibTex]


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Friction enhancement via micro-patterned wet elastomer adhesives on small intestinal surfaces

Kwon, J., Cheung, E., Park, S., Sitti, M.

Biomedical Materials, 1(4):216, IOP Publishing, 2006 (article)

pi

[BibTex]

[BibTex]


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Influence of the substrate on the magnetic anisotropy of monatomic wires

Komelj, M., Steiauf, D., Fähnle, M.

{Physical Review B}, 73, 2006 (article)

mms

[BibTex]

[BibTex]


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Mechanical properties of single-walled carbon nanotubes based on higher order Cauchy-Born rule

Guo, X., Wang, J. B., Zhang, H. W.

{International Journal of Solids and Structures}, 43, pages: 1276-1290, 2006 (article)

mms

[BibTex]

[BibTex]


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Vanishing Fe 3d orbital moments in single-crystalline magnetite

Goering, E., Gold, S., Lafkioti, M., Schütz, G.

{Europhysics Letters}, 73(1):97-103, 2006 (article)

mms

[BibTex]

[BibTex]


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Enhancement of L10 phase formation in FePt nanoparticles by nitrogenization

Dmitrieva, O., Acet, M., Dumpich, G., Kästner, J., Antoniak, C., Farle, M., Fauth, K.

{Journal of Physics D}, 39, pages: 4741-4745, 2006 (article)

mms

[BibTex]

[BibTex]


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Structure of historical brass tonques and shallots from baroque organs

Baretzky, B., Friesel, M., Petelin, A., Mazilkin, A., Straumal, B.

{Defect and Diffusion Forum}, 249, pages: 275-280, 2006 (article)

mms

[BibTex]

[BibTex]


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Three-dimensional modeling of mechanical forces in the extra-cellular matrix during epithelial lumen formation

Zeng, D., Ferrari, A., Ulmer, J., Veligodskiy, A., Fischer, P., Spatz, J. P., Ventikos, Y., Poulikakos, D., Kroschewski, R.

{Biophysical Journal}, 90(12):4380-4391, 2006 (article)

mms

[BibTex]

[BibTex]


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Compliant and low-cost humidity nanosensors using nanoporous polymer membranes

Yang, B., Aksak, B., Lin, Q., Sitti, M.

Sensors and Actuators B: Chemical, 114(1):254-262, Elsevier, 2006 (article)

pi

[BibTex]

[BibTex]


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Task-based and stable telenanomanipulation in a nanoscale virtual environment

Kim, S., Sitti, M.

IEEE Transactions on automation science and engineering, 3(3):240-247, IEEE, 2006 (article)

pi

[BibTex]

[BibTex]


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Drawing suspended polymer micro-/nanofibers using glass micropipettes

Nain, A. S., Wong, J. C., Amon, C., Sitti, M.

Applied Physics Letters, 89(18):183105, AIP, 2006 (article)

pi

[BibTex]

[BibTex]


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Dynamic Hebbian learning in adaptive frequency oscillators

Righetti, L., Buchli, J., Ijspeert, A.

Physica D: Nonlinear Phenomena, 216(2):269-281, 2006 (article)

Abstract
Nonlinear oscillators are widely used in biology, physics and engineering for modeling and control. They are interesting because of their synchronization properties when coupled to other dynamical systems. In this paper, we propose a learning rule for oscillators which adapts their frequency to the frequency of any periodic or pseudo-periodic input signal. Learning is done in a dynamic way: it is part of the dynamical system and not an offline process. An interesting property of our model is that it is easily generalizable to a large class of oscillators, from phase oscillators to relaxation oscillators and strange attractors with a generic learning rule. One major feature of our learning rule is that the oscillators constructed can adapt their frequency without any signal processing or the need to specify a time window or similar free parameters. All the processing is embedded in the dynamics of the adaptive oscillator. The convergence of the learning is proved for the Hopf oscillator, then numerical experiments are carried out to explore the learning capabilities of the system. Finally, we generalize the learning rule to non-harmonic oscillators like relaxation oscillators and strange attractors.

mg

link (url) DOI [BibTex]

link (url) DOI [BibTex]


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Theoretical justification of ground-state moment analysis of magnetic dichroic x-ray absorption spectra for 3d transition metals

Dörfler, F., Fähnle, M.

{Physical Review B}, 74, 2006 (article)

Abstract
{(6 pages)}

mms

[BibTex]


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Vortex dynamics in coupled ferromagnetic multilayer structures

Chou, K., Puzic, A., Stoll, H., Schütz, G., Van Waeyenberge, B., Tyliszczak, T., Rott, K., Reiss, G., Brückl, H., Neudecker, I., Weiss, D., Back, C. H.

{Journal of Applied Physics}, 99, 2006 (article)

mms

[BibTex]

[BibTex]


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Electrical transport, magnetic and thermal properties of icosahedral Al-Pd-Mn quasicrystals

Poddar, A., Das, S., Plachke, D., Carstanjen, H.D.

{Journal of Magnetism and Magnetic Materials}, 300(2):263-272, 2006 (article)

mms

[BibTex]

[BibTex]


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Aqueous solution deposition of indium hydroxide and indium oxide columnar type thin films

Qiu, Y., Gerstel, P., Jiang, L., Lipowsky, P., Pitta Bauermann, L., Bill, J.

{International Journal of Materials Research}, 97(6):808-811, 2006 (article)

mms

[BibTex]

[BibTex]


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Enhanced orbital magnetism in Fe50Pt50 nanoparticles

Antoniak, C., Lindner, J., Spasova, M., Sudfeld, D., Acet, M., Farle, M., Fauth, K., Wiedwald, U., Boyen, H.-G., Ziemann, P., Wilhelm, F., Rogalev, A., Sun, S.

{Physical Review Letters}, 97, 2006 (article)

mms

[BibTex]

[BibTex]


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Approximate nearest neighbor regression in very high dimensions

Vijayakumar, S., DSouza, A., Schaal, S.

In Nearest-Neighbor Methods in Learning and Vision, pages: 103-142, (Editors: Shakhnarovich, G.;Darrell, T.;Indyk, P.), Cambridge, MA: MIT Press, 2006, clmc (inbook)

am

link (url) [BibTex]

link (url) [BibTex]


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Biologically inspired polymer microfibers with spatulate tips as repeatable fibrillar adhesives

Kim, S., Sitti, M.

Applied Physics Letters, 89(26):261911-261911, AIP, 2006 (article)

pi

Project Page [BibTex]


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Converting polycrystals into single crystals - Selective grain growth by high-energy ion bombardment

Olliges, S., Gruber, P., Bardill, A., Ehrler, D., Carstanjen, H. D., Spolenak, R.

{Acta Materialia}, 54(20):5393-5399, 2006 (article)

mms

[BibTex]

[BibTex]


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Topological k-space refinement of the configurational energy of alloys

Shchyglo, O., Bugaev, V.N., Drautz, R., Udyanskyy, A., Reichert, H., Dosch, H.

{Physical Review B}, 72, 2006 (article)

mms

[BibTex]

[BibTex]


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Synthesis of MgB2 films in Mg vapour flow and their characterization

Matveev, A. T., Albrecht, J., Konuma, M., Christiani, G., Krockenberger, Y., Starke, U., Schütz, G., Habermeier, H.

{Superconductor Science and Technology}, 19, pages: 299-305, 2006 (article)

mms

[BibTex]

[BibTex]


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Analysis of switching times of inhomogeneous magnetization processes in thin platelets

Goll, D., Schütz, G., Kronmüller, H.

{Physica B: Condensed Matter}, 372(1-2):273-276, 2006 (article)

mms

[BibTex]

[BibTex]


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The initial oxidation of magnesium: an in situ study with XPS, HERDA and ellipsometry.

Kurth, M., Graat, P. C. J., Carstanjen, H. D., Mittemeijer, E. J.

{Surface and Interface Analysis}, 38, pages: 931-940, 2006 (article)

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[BibTex]

[BibTex]


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Temperature influence of the faceting of \sum3 and \sum9 grain boundaries in Cu

Straumal, B. B., Polyakov, S. A., Mittemeijer, E. J.

{Acta Materialia}, 54, pages: 167-172, 2006 (article)

mms

[BibTex]

[BibTex]


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Coercivity of 2 : 17 based permanent magnets

Kronmüller, H., Goll, D.

{Journal of the Iron and Steel Research International}, 13(Suppl. 1):39-47, 2006 (article)

mms

[BibTex]

[BibTex]


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Hydrogen adsorption in a nickel based coordination polymer with open metal sites in the cylindrical cavities of the desolvated framework

Dietzel, P. D. C., Panella, B., Hirscher, M., Blom, R., Fjellvag, H.

{Chemical Communications}, [2006], pages: 959-961, 2006 (article)

mms

DOI [BibTex]

DOI [BibTex]


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Magnetic ground states and the role of vortices in ferromagnetic hollow nanospheres

Goll, D., Macke, S., Berkowitz, A., Bertram, H. N.

{Physica B: Condensed Matter}, 372(1-2):282-285, 2006 (article)

mms

[BibTex]

[BibTex]


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Two-dimensional vision-based autonomous microparticle manipulation using a nanoprobe

Pawashe, C., Sitti, M.

Journal of Micromechatronics, 3(3):285-306, Brill, 2006 (article)

pi

[BibTex]

[BibTex]


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Engineering Entrainment and Adaptation in Limit Cycle Systems – From biological inspiration to applications in robotics

Buchli, J., Righetti, L., Ijspeert, A.

Biological Cybernetics, 95(6):645-664, December 2006 (article)

Abstract
Periodic behavior is key to life and is observed in multiple instances and at multiple time scales in our metabolism, our natural environment, and our engineered environment. A natural way of modeling or generating periodic behavior is done by using oscillators, i.e., dynamical systems that exhibit limit cycle behavior. While there is extensive literature on methods to analyze such dynamical systems, much less work has been done on methods to synthesize an oscillator to exhibit some specific desired characteristics. The goal of this article is twofold: (1) to provide a framework for characterizing and designing oscillators and (2) to review how classes of well-known oscillators can be understood and related to this framework. The basis of the framework is to characterize oscillators in terms of their fundamental temporal and spatial behavior and in terms of properties that these two behaviors can be designed to exhibit. This focus on fundamental properties is important because it allows us to systematically compare a large variety of oscillators that might at first sight appear very different from each other. We identify several specifications that are useful for design, such as frequency-locking behavior, phase-locking behavior, and specific output signal shape. We also identify two classes of design methods by which these specifications can be met, namely offline methods and online methods. By relating these specifications to our framework and by presenting several examples of how oscillators have been designed in the literature, this article provides a useful methodology and toolbox for designing oscillators for a wide range of purposes. In particular, the focus on synthesis of limit cycle dynamical systems should be useful both for engineering and for computational modeling of physical or biological phenomena.

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link (url) DOI [BibTex]


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Pulsed-field-gradient NMR study of hydrogen diffusivity in random b.c.c. alloys VyTa1-y

Grinberg, F., Majer, G., Skripov, A. N.

{Journal of Alloys and Compounds}, 425(1-2):24-27, 2006 (article)

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[BibTex]

[BibTex]


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Breathing Fermi surface model for noncollinear magnetization: a generalization of the Gilbert equation

Fähnle, M., Steiauf, D.

{Physical Review B}, 73, 2006 (article)

mms

[BibTex]


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Reconstruction of brass for tongues and shallots from baroque organs

Baretzky, B., Friesel, M., Petelin, A., Shotanov, A., Straumal, B.

{Defect and Diffusion Forum}, 258-260, pages: 397-402, 2006 (article)

mms

DOI [BibTex]

DOI [BibTex]


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Softening of nanostructured Al-Zn and Al-Mg alloys after severe plastic deformation

Mazilkin, A.A., Straumal, B.B., Rabkin, E., Baretzky, B., Enders, S., Protasova, S.G., Kogtenkova, O.A., Valiev, R.Z.

{Acta Materialia}, 54, pages: 3933-3939, 2006 (article)

mms

[BibTex]

[BibTex]


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Comment on "Spin and orbital magnetic moments of Fe3O4

Goering, E., Lafkioti, M., Gold, S.

{Physical Review Letters}, 96(3), 2006 (article)

mms

[BibTex]

[BibTex]


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Effect of magnetic interaction on thermally activated reversal in a magnet with a distribution of energy barriers

Zhang, H. W., Zhang, S., Sun, J. R., Shen, B. G., Goll, D., Kronmüller, H.

{Journal of the Iron and Steel Research International}, 13(Suppl. 1):60-66, 2006 (article)

mms

[BibTex]

[BibTex]