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2005


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Topological k-space refinement of the configurational energy of alloys

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

{Physical Review B}, 72(14), 2005 (article)

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[BibTex]

2005


[BibTex]


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Large surface area nanostructures for hydrogen storage

Hirscher, M., Panella, B.

{Annales de Chimie}, 30(5):519-529, 2005 (article)

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[BibTex]

[BibTex]


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Electronic and magnetic properties of ligand-free FePt nanoparticles

Boyen, H., Fauth, K., Stahl, B., Ziemann, P., Kästle, G., Weigl, F., Banhart, F., He\ssler, M., Schütz, G., Gajbhiye, N. S., Ellrich, J., Hahn, H., Büttner, M., Garnier, M. G., Oelhafen, P.

{Advanced Materials}, 17(5):574-578, 2005 (article)

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DOI [BibTex]

DOI [BibTex]


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Identification of extrinsic Mn contributions in Ga1-xMnxAs by field-dependent magnetic circular X-ray dichroism

Rader, O., Fauth, K., Gould, C., Rüster, C., Schott, G. M., Schmidt, G., Brunner, K., Molenkamp, L. W., Schütz, G., Kronast, F., Dürr, H. A., Eberhardt, W., Gudat, W.

{Journal of Electron Spectroscopy and Related Phenomena}, 144(Sp. issue):789-792, 2005 (article)

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DOI [BibTex]

DOI [BibTex]


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Fundamentals of interface phenomena in advanced bulk nanoscale materials

Baretzky, B., Baró, M. D., Grabovetskaya, G. P., Gubicza, J., Ivanov, M. B., Kolobov, Y. R., Langdon, T. G., Lendvai, J., Lipnitskii, A. G., Mazilkin, A. A., Nazarov, A. A., Nogués, J., Ovidko, I. A., Protasova, S. G., Raab, G. I., Révész, Á., Skiba, N. V., Sort, J., Starink, M. J., Straumal, B. B., Suriñach, S., Ungár, T., Zhilyaev, A. P.

{Reviews on Advanced Materials Science}, 9(1):45-108, 2005 (article)

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[BibTex]

[BibTex]


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Formation of nanostructure during high-pressure torsion of Al-Zn, Al-Mg and Al-Zn-Mg alloys

Mazilkin, A. A., Kogtenkova, O. A., Straumal, B. B., Ruslan, Z, Valiev, Z., Baretzky, B.

{Defect and Diffusion Forum}, 237-240, pages: 739-744, 2005 (article)

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[BibTex]

[BibTex]


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Micromagnetic simulation as a bridge between magnetic-force and magnetic-transmission X-ray microscopy

Bolte, M., Eiselt, R., Eimüller, T.

{Journal of Magnetism and Magnetic Materials}, 290, pages: 723-726, 2005 (article)

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[BibTex]

[BibTex]


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Grain-boundary melting phase transition in the Cu-Bi system

Divinski, S., Lohmann, M., Herzig, C., Straumal, B., Baretzky, B., Gust, W.

{Physical Review B}, 71, 2005 (article)

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[BibTex]

[BibTex]

2003


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Concentration Inequalities for Sub-Additive Functions Using the Entropy Method

Bousquet, O.

Stochastic Inequalities and Applications, 56, pages: 213-247, Progress in Probability, (Editors: Giné, E., C. Houdré and D. Nualart), November 2003 (article)

Abstract
We obtain exponential concentration inequalities for sub-additive functions of independent random variables under weak conditions on the increments of those functions, like the existence of exponential moments for these increments. As a consequence of these general inequalities, we obtain refinements of Talagrand's inequality for empirical processes and new bounds for randomized empirical processes. These results are obtained by further developing the entropy method introduced by Ledoux.

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PostScript [BibTex]

2003


PostScript [BibTex]


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Statistical Learning Theory, Capacity and Complexity

Schölkopf, B.

Complexity, 8(4):87-94, July 2003 (article)

Abstract
We give an exposition of the ideas of statistical learning theory, followed by a discussion of how a reinterpretation of the insights of learning theory could potentially also benefit our understanding of a certain notion of complexity.

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Web DOI [BibTex]


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Dealing with large Diagonals in Kernel Matrices

Weston, J., Schölkopf, B., Eskin, E., Leslie, C., Noble, W.

Annals of the Institute of Statistical Mathematics, 55(2):391-408, June 2003 (article)

Abstract
In kernel methods, all the information about the training data is contained in the Gram matrix. If this matrix has large diagonal values, which arises for many types of kernels, then kernel methods do not perform well: We propose and test several methods for dealing with this problem by reducing the dynamic range of the matrix while preserving the positive definiteness of the Hessian of the quadratic programming problem that one has to solve when training a Support Vector Machine, which is a common kernel approach for pattern recognition.

ei

PDF DOI [BibTex]

PDF DOI [BibTex]


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The em Algorithm for Kernel Matrix Completion with Auxiliary Data

Tsuda, K., Akaho, S., Asai, K.

Journal of Machine Learning Research, 4, pages: 67-81, May 2003 (article)

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PDF [BibTex]

PDF [BibTex]


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Constructing Descriptive and Discriminative Non-linear Features: Rayleigh Coefficients in Kernel Feature Spaces

Mika, S., Rätsch, G., Weston, J., Schölkopf, B., Smola, A., Müller, K.

IEEE Transactions on Pattern Analysis and Machine Intelligence, 25(5):623-628, May 2003 (article)

Abstract
We incorporate prior knowledge to construct nonlinear algorithms for invariant feature extraction and discrimination. Employing a unified framework in terms of a nonlinearized variant of the Rayleigh coefficient, we propose nonlinear generalizations of Fisher‘s discriminant and oriented PCA using support vector kernel functions. Extensive simulations show the utility of our approach.

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DOI [BibTex]

DOI [BibTex]


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Tractable Inference for Probabilistic Data Models

Csato, L., Opper, M., Winther, O.

Complexity, 8(4):64-68, April 2003 (article)

Abstract
We present an approximation technique for probabilistic data models with a large number of hidden variables, based on ideas from statistical physics. We give examples for two nontrivial applications. © 2003 Wiley Periodicals, Inc.

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PDF GZIP Web [BibTex]

PDF GZIP Web [BibTex]


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Feature selection and transduction for prediction of molecular bioactivity for drug design

Weston, J., Perez-Cruz, F., Bousquet, O., Chapelle, O., Elisseeff, A., Schölkopf, B.

Bioinformatics, 19(6):764-771, April 2003 (article)

Abstract
Motivation: In drug discovery a key task is to identify characteristics that separate active (binding) compounds from inactive (non-binding) ones. An automated prediction system can help reduce resources necessary to carry out this task. Results: Two methods for prediction of molecular bioactivity for drug design are introduced and shown to perform well in a data set previously studied as part of the KDD (Knowledge Discovery and Data Mining) Cup 2001. The data is characterized by very few positive examples, a very large number of features (describing three-dimensional properties of the molecules) and rather different distributions between training and test data. Two techniques are introduced specifically to tackle these problems: a feature selection method for unbalanced data and a classifier which adapts to the distribution of the the unlabeled test data (a so-called transductive method). We show both techniques improve identification performance and in conjunction provide an improvement over using only one of the techniques. Our results suggest the importance of taking into account the characteristics in this data which may also be relevant in other problems of a similar type.

ei

Web [BibTex]


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Use of the Zero-Norm with Linear Models and Kernel Methods

Weston, J., Elisseeff, A., Schölkopf, B., Tipping, M.

Journal of Machine Learning Research, 3, pages: 1439-1461, March 2003 (article)

Abstract
We explore the use of the so-called zero-norm of the parameters of linear models in learning. Minimization of such a quantity has many uses in a machine learning context: for variable or feature selection, minimizing training error and ensuring sparsity in solutions. We derive a simple but practical method for achieving these goals and discuss its relationship to existing techniques of minimizing the zero-norm. The method boils down to implementing a simple modification of vanilla SVM, namely via an iterative multiplicative rescaling of the training data. Applications we investigate which aid our discussion include variable and feature selection on biological microarray data, and multicategory classification.

ei

PDF PostScript PDF [BibTex]

PDF PostScript PDF [BibTex]


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An Introduction to Variable and Feature Selection.

Guyon, I., Elisseeff, A.

Journal of Machine Learning, 3, pages: 1157-1182, 2003 (article)

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[BibTex]

[BibTex]


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New Approaches to Statistical Learning Theory

Bousquet, O.

Annals of the Institute of Statistical Mathematics, 55(2):371-389, 2003 (article)

Abstract
We present new tools from probability theory that can be applied to the analysis of learning algorithms. These tools allow to derive new bounds on the generalization performance of learning algorithms and to propose alternative measures of the complexity of the learning task, which in turn can be used to derive new learning algorithms.

ei

PostScript [BibTex]

PostScript [BibTex]


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New electro-optic effect: Sum-frequency generation from optically active liquids in the presence of a dc electric field

Fischer, P., Buckingham, A., Beckwitt, K., Wiersma, D., Wise, F.

PHYSICAL REVIEW LETTERS, 91(17), 2003 (article)

Abstract
We report the observation of sum-frequency signals that depend linearly on an applied electrostatic field and that change sign with the handedness of an optically active solute. This recently predicted chiral electro-optic effect exists in the electric-dipole approximation. The static electric field gives rise to an electric-field-induced sum-frequency signal (an achiral third-order process) that interferes with the chirality-specific sum-frequency at second order. The cross-terms linear in the electrostatic field constitute the effect and may be used to determine the absolute sign of second- and third-order nonlinear-optical susceptibilities in isotropic media.

pf

DOI [BibTex]

DOI [BibTex]


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Chiral and achiral contributions to sum-frequency generation from optically active solutions of binaphthol

Fischer, P., Wise, F., Albrecht, A.

JOURNAL OF PHYSICAL CHEMISTRY A, 107(40):8232-8238, 2003 (article)

Abstract
The nonlinear sum- and difference-frequency generation spectroscopies can be probes of molecular chirality in optically active systems. We present a tensorial analysis of the chirality-specific electric-dipolar sum-frequency-generation susceptibility and the achiral electric-quadrupolar and magnetic-dipolar nonlinearities at second order in isotropic media. The chiral and achiral contributions to the sum-frequency signal from the bulk of optically active solutions of 1,1'-bi-2-naphthol (2,2'-dehydroxy-1,1'-binaphthyl) can be distinguished, and the former dominates. Ab initio computations reveal the dramatic resonance enhancement that the isotropic component of the electric-dipolar three-wave mixing hyperpolarizability experiences. Away from resonance its magnitude rapidly decreases, as-unlike the vector component-it is zero in the static limit. The dispersion of the first hyperpolarizability is computed by a configuration interaction singles sum-over-states approach with explicit regard to the Franck-Condon active vibrational substructure for all resonant electronic states.

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DOI [BibTex]

DOI [BibTex]


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Synthetic gecko foot-hair micro/nano-structures as dry adhesives

Sitti, M., Fearing, R. S.

Journal of adhesion science and technology, 17(8):1055-1073, Taylor & Francis Group, 2003 (article)

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Project Page [BibTex]

Project Page [BibTex]


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Teleoperated touch feedback from the surfaces at the nanoscale: modeling and experiments

Sitti, M., Hashimoto, H.

IEEE/ASME transactions on mechatronics, 8(2):287-298, IEEE, 2003 (article)

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[BibTex]

[BibTex]


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Mixing in Cu/Ge system by swift heavy ions

Kumar, S., Chauhan, R. S., Singh, R. P., Kabiraj, D., Sahoo, P. K., Rumbolz, C., Srivastava, S. K., Bolse, W., Avasthi, D. K.

{Nuclear Instruments \& Methods in Physics Research Section B-Beam Interactions with Materials and Atoms}, 212, pages: 242-245, 2003 (article)

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[BibTex]

[BibTex]


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Magnetic properties of [NdFeBx/Nbz]n multilayer films

Tsai, J. L., Chin, T. S., Yao, Y. D., Melsheimer, A., Fischer, S. F., Dragon, T., Kelsch, M., Kronmüller, H.

{Journal of Applied Physics}, 93(10):6915-6917, 2003 (article)

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[BibTex]

[BibTex]


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Analysis of the temperature dependence of the coercive field of Sm2Co17 based magnets

Kronmüller, H., Goll, D.

{Scripta Materialia}, 48(7):833-838, 2003 (article)

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[BibTex]

[BibTex]


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NMR studies of hydrogen motion in nanostructured hydrogen-graphite systems

Majer, G., Stanik, E., Orimo, S.

{Journal of Alloys and Compounds}, 356-357, pages: 617-621, 2003 (article)

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[BibTex]

[BibTex]


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Hydrogen diffusion in metallic and nanostructured materials

Majer, G., Eberle, U., Kimmerle, F., Stanik, E., Orimo, S.

{Physica B}, 328, pages: 81-89, 2003 (article)

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[BibTex]

[BibTex]


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Electron density-of-states and the metal-insulator transition in LaHx

Barnes, R. G., Chang, C. T., Majer, G., Kaess, U.

{Journal of Alloys and Compounds}, 356-357, pages: 137-141, 2003 (article)

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[BibTex]

[BibTex]


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Electronic sputtering from HOPG: A study of angular dependence

Tripathi, A., Khan, S. A., Srivastava, S. K., Kumar, M., Kumar, S., Rao, S. V. S. N., Lakshmi, G. B. V. S., Siddiqui, A. M., Bajwa, N., Nagaraja, H. S., Mittal, V. K., Szökefalvi, A., Kurth, M., Pandey, A. C., Avasthi, D. K., Carstanjen, H. D.

{Nuclear Instruments and Methods B}, 212, pages: 402-406, 2003 (article)

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[BibTex]

[BibTex]


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Stress-induced relaxation mechanisms in single-crystalline titanomagnetites

Walz, F., Brabers, V. A. M., Brabers, J. H. V. J., Kronmüller, H.

{Journal of Physics-Condensed Matter}, 15(41):7029-7045, 2003 (article)

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[BibTex]

[BibTex]


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Morphology and interdiffusion behavior of evaporated metal films on crystalline diindenoperylene thin films

Dürr, A. C., Schreiber, F., Kelsch, M., Carstanjen, H. D., Dosch, H., Seeck, O. H.

{Journal of Applied Physics}, 93(9):5201-5209, 2003 (article)

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[BibTex]

[BibTex]


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Recent progress with high resolution X-ray microscopy at the XM-1

Denbeaux, G., Schneider, G., Pearson, A., Chao, W., Bates, B., Harteneck, B., Olynick, D., Anderson, E., Fischer, P., Juenger, M.

{Journal de Physique IV}, 104, pages: 9-9, 2003 (article)

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[BibTex]

[BibTex]


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Comment on the analysis of angle-dependent X-ray magnetic circular dichroism in systems with reduced dimensionality

Ederer, C., Komelj, M., Davenport, J. W., Fähnle, M.

{Journal of Electron Spectroscopy and Related Phenomena}, 130(1-3):97-100, 2003 (article)

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[BibTex]

[BibTex]


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The electron theory of magnetism in monoatomic nanowires

Komelj, M., Ederer, C., Fähnle, M.

{Advances in Solid State Science}, 43, pages: 781-788, 2003 (article)

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[BibTex]

[BibTex]


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Nuclear relaxation in the dideuteride of hafnium and titanium

Majer, G., Gottwald, J., Peterson, D. T., Barnes, R. G.

{Physical Review B}, 68, 2003 (article)

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[BibTex]

[BibTex]


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Magnetism in systems with various dimensionalities: A comparison between Fe and Co

Ederer, C., Komelj, M., Fähnle, M.

{Physical Review B}, 68, 2003 (article)

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[BibTex]

[BibTex]


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Scaled teleoperation system for nano-scale interaction and manipulation

Sitti, M., Aruk, B., Shintani, H., Hashimoto, H.

Advanced Robotics, 17(3):275-291, Taylor & Francis Group, 2003 (article)

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[BibTex]

[BibTex]


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Atomic force microscope probe based controlled pushing for nano-tribological characterization

Sitti, M.

IEEE/ASME Transactions on Mechatronics, 8(3), 2003 (article)

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[BibTex]


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Characterization of free volumes in amorphous and nanostructured Pr2Fe14B using positron lifetime spectroscopy

Wu, Y. C., Ye, F., Barbe, V., Sprengel, W., Reimann, K., Reichle, K. J., Goll, D., Würschum, R., Schaefer, H. E.

{Physica Status Solidi A-Applied Research}, 198(1):204-209, 2003 (article)

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[BibTex]

[BibTex]


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The magnetization behavior of nanocrystalline permanent magnets based on the Stoner-Wohlfarth model

Zhang, H. W., Zhang, S. Y., Shen, B. G., Kronmüller, H.

{Journal of Magnetism and Magnetic Materials}, 260(3):352-360, 2003 (article)

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[BibTex]

[BibTex]


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X-ray magnetic microscopy for correlations between magnetic domains and crystal structure

Denbeaux, G., Anderson, E., Bates, B., Chao, W., Liddle, J. A., Harteneck, B., Pearson, A., Salmassi, F., Schneider, G., Fischer, P., Eimüller, T., Taylor, S., Chang, H., Kusinski, G. J.

{Journal de Physique IV}, 104, pages: 477-481, 2003 (article)

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[BibTex]

[BibTex]


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Statistical mechanics of inhomogeneous model colloid-polymer mixtures

Brader, J. M., Evans, R., Schmidt, M.

{Molecular Physics}, 101, pages: 3349-3384, 2003 (article)

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[BibTex]

[BibTex]


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Cluster expansion technique: An efficient tool to search for ground-state configurations of adatoms on plane surfaces

Drautz, R., Singer, R., Fähnle, M.

{Physical Review B}, 67, 2003 (article)

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[BibTex]


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Hydrogen strorage in carbon nanotubes

Becher, M., Haluska, M., Hirscher, M., Quintel, A., Skakalova, V., Dettlaff-Weglikovska, U., Chen, X., Hulman, M., Choi, Y., Roth, S., Meregalli, V., Parrinello, M., Ströbel, R., Jörissen, L., Kappes, M., Fink, J., Züttel, A., Stepanek, I., Bernier, P.

{Comptes Rendus Physique}, 4, pages: 1055-1062, 2003 (article)

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[BibTex]

[BibTex]


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Thermal desorption spectroscopy as a quantitative tool to determine the hydrogen content in solids

von Zeppelin, F., Haluska, M., Hirscher, M.

{Thermochimica Acta}, 404, pages: 251-258, 2003 (article)

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[BibTex]

[BibTex]


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Surface adsorbed atoms suppressing hydrogen permeation of Pd membranes

Yamakawa, K., Ege, M., Ludescher, B., Hirscher, M.

{Journal of Alloys and Compounds}, 352, pages: 57-59, 2003 (article)

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[BibTex]

[BibTex]


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Experiment with a crystal-assisted positron source using 6 and 10 GeV electrons

Artru, X., Baier, V., Beloborodov, K., Bochek, G., Bogdanov, A., Bozhenok, A., Bukin, A., Burdin, S., Chehab, R., Chevallier, M., Cizeron, R., Dauvergne, D., Dimova, T., Drozdetsky, A., Druzhinin, V., Dubrovin, M., Gatignon, L., Golubev, V., Jejcic, A., Keppler, P., Kirsch, R., Kulibaba, V., Lautesse, P., Major, J., Maslov, N., Poizat, J. C., Potylitsin, A., Remillieux, J., Serednyakov, S., Shary, V., Strakhovenko, V., Sylvia, C., Vnukov, I.

{Nuclear Instruments and Methods in Physics Research B}, 201, pages: 243-252, 2003 (article)

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[BibTex]

[BibTex]