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1

External Validation and Prediction Employing the Predictive Squared Correlation Coefficient  Test Set Activity Mean vs Training Set Activity Mean

Schüürmann, Gerrit, Ebert, Ralf-Uwe, Chen, Jingwen, Wang, Bin, Kühne, Ralph

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 100 KB

english, 2008

2

Chemical Domain of QSAR Models from Atom-Centered Fragments

Kühne, Ralph, Ebert, Ralf-Uwe, Schüürmann, Gerrit

Journal:

Journal of Chemical Information and Modeling

Year:

2009

Language:

english

File:

PDF, 189 KB

english, 2009

3

Prediction of the Dissociation Constant p K a of Organic Acids from Local Molecular Parameters of Their Electronic Ground State

Yu, Haiying, Kühne, Ralph, Ebert, Ralf-Uwe, Schüürmann, Gerrit

Journal:

Journal of Chemical Information and Modeling

Year:

2011

Language:

english

File:

PDF, 1.17 MB

english, 2011

4

New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations

Kühne, Thomas D., Pascal, Tod A., Kaxiras, Efthimios, Jung, Yousung

Journal:

The Journal of Physical Chemistry Letters

Year:

2011

Language:

english

File:

PDF, 3.51 MB

english, 2011

5

A New Evidence Model for Missing Data Speech Recognition With Applications in Reverberant Multi-Source Environments

Kühne, M., Togneri, R., Nordholm, S.

Journal:

IEEE Transactions on Audio Speech and Language Processing

Year:

2011

Language:

english

File:

PDF, 798 KB

english, 2011

6

High-Quality 2D Metal−Organic Coordination Network Providing Giant Cavities within Mesoscale Domains

Kühne, Dirk, Klappenberger, Florian, Decker, Régis, Schlickum, Uta, Brune, Harald, Klyatskaya, Svetlana, Ruben, Mario, Barth, Johannes V.

Journal:

Journal of the American Chemical Society

Year:

2009

Language:

english

File:

PDF, 964 KB

english, 2009

7

Prediction of the Intrinsic Hydrogen Bond Acceptor Strength of Organic Compounds by Local Molecular Parameters

Schwöbel, Johannes, Ebert, Ralf-Uwe, Kühne, Ralph, Schüürmann, Gerrit

Journal:

Journal of Chemical Information and Modeling

Year:

2009

Language:

english

File:

PDF, 109 KB

english, 2009

8

Occurrence of the erythroid cell specific arachidonate 15-lipoxygenase in human reticulocytes

Peter Kroschwald, Alexandra Kroschwald, Hartmut Ku¨hn, Peter Ludwig, Bernd J. Thiele, Marina Ho¨hne, Tankred Schewe, Samuel M. Rapoport

Journal:

Biochemical and Biophysical Research Communications

Year:

1989

Language:

english

File:

PDF, 800 KB

english, 1989

9

Temperature dependent effective mass in AlGaN/GaN high electron mobility transistor structures

Hofmann, T., Kühne, P., Schöche, S., Chen, Jr-Tai, Forsberg, U., Janzén, E., Ben Sedrine, N., Herzinger, C. M., Woollam, J. A., Schubert, M., Darakchieva, V.

Journal:

Applied Physics Letters

Year:

2012

Language:

english

File:

PDF, 569 KB

english, 2012

10

Foraging on the potential energy surface: A swarm intelligence-based optimizer for molecular geometry

Wehmeyer, Christoph, Falk von Rudorff, Guido, Wolf, Sebastian, Kabbe, Gabriel, Schärf, Daniel, Kühne, Thomas D., Sebastiani, Daniel

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 498 KB

english, 2012

11

Occurrence and Toxicity of 331 Organic Pollutants in Large Rivers of North Germany over a Decade (1994 to 2004)

Schäfer, Ralf B., von der Ohe, Peter Carsten, Kühne, Ralph, Schüürmann, Gerrit, Liess, Matthias

Journal:

Environmental Science & Technology

Year:

2011

Language:

english

File:

PDF, 839 KB

english, 2011

12

On the absolute thermodynamics of water from computer simulations: A comparison of first-principles molecular dynamics, reactive and empirical force fields

Pascal, Tod A., Schärf, Daniel, Jung, Yousung, Kühne, Thomas D.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 611 KB

english, 2012

13

Tautomer Identification and Tautomer Structure Generation Based on the InChI Code

Thalheim, Torsten, Vollmer, Armin, Ebert, Ralf-Uwe, Kühne, Ralph, Schüürmann, Gerrit

Journal:

Journal of Chemical Information and Modeling

Year:

2010

Language:

english

File:

PDF, 446 KB

english, 2010

14

Effects of Pesticides Monitored with Three Sampling Methods in 24 Sites on Macroinvertebrates and Microorganisms

Schäfer, Ralf B., Pettigrove, Vincent, Rose, Gavin, Allinson, Graeme, Wightwick, Adam, von der Ohe, Peter C., Shimeta, Jeff, Kühne, Ralph, Kefford, Ben J.

Journal:

Environmental Science & Technology

Year:

2011

Language:

english

File:

PDF, 867 KB

english, 2011

15

Prediction of the Intrinsic Hydrogen Bond Acceptor Strength of Chemical Substances from Molecular Structure

Schwöbel, Johannes, Ebert, Ralf-Uwe, Kühne, Ralph, Schüürmann, Gerrit

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 240 KB

english, 2009

16

Reply to Comment on “Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations”

Ludueña, Guillermo A., Kühne, Thomas D., Sebastiani, Daniel

Journal:

Chemistry of Materials

Year:

2011

Language:

english

File:

PDF, 629 KB

english, 2011

17

Studies of the Mechanism of Action of Platinum(II) Complexes with Potent Cytotoxicity in Human Cancer Cells

Krause-Heuer, Anwen M., Grünert, Renate, Kühne, Sybill, Buczkowska, Magdalena, Wheate, Nial J., Le Pevelen, Delphine D., Boag, Leanne R., Fisher, Dianne M., Kasparkova, Jana, Malina, Jaroslav, Bedna

Journal:

Journal of Medicinal Chemistry

Year:

2009

Language:

english

File:

PDF, 2.42 MB

english, 2009

18

Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach

Kühne, Thomas D., Krack, Matthias, Parrinello, Michele

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 872 KB

english, 2009

19

Formation of InAs/InGaAsP quantum-dashes on InP(001)

Lenz, A., Genz, F., Eisele, H., Ivanova, L., Timm, R., Franke, D., Künzel, H., Pohl, U. W., Dähne, M.

Journal:

Applied Physics Letters

Year:

2009

Language:

english

File:

PDF, 569 KB

english, 2009

20

Structural base of the interaction of a monoclonal antibody against p24 of HIV-1 with its peptide epitope

Ho¨hne, Wolfgang E., Ku¨ttner, Gabriele, Kieβig, Stephan, Hausdorf, Gert, Grunow, Roland, Winkler, Karsten, Wessner, Helga, Gieβmann, Elke, Stigler, Rolf, Schneider-Mergener, Jens

Journal:

Molecular Immunology

Year:

1993

Language:

english

File:

PDF, 7.86 MB

english, 1993

21

Positioning of Single Co Atoms Steered by a Self-Assembled Organic Molecular Template

Krenner, Wolfgang, Klappenberger, Florian, Kühne, Dirk, Diller, Katharina, Qu, Zhi-Rong, Ruben, Mario, Barth, Johannes V.

Journal:

The Journal of Physical Chemistry Letters

Year:

2011

Language:

english

File:

PDF, 4.07 MB

english, 2011

22

Comment on “Characterization of the Ability of CO 2 To Act as an Antisolvent for Ionic Liquid/Organic Mixtures”

Kühne, Eliane, Alfonsín, Lidia R., Martinez, Maria Theresia Mota, Witkamp, Geert-Jan, Peters, Cor J.

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 64 KB

english, 2009

23

Achievement of a Homogeneous Phase in Ternary Ionic Liquid/Carbon Dioxide/Organic Systems

Kroon, Maaike C., Florusse, Louw J., Kühne, Eliane, Witkamp, Geert-Jan, Peters, Cor J.

Journal:

Industrial & Engineering Chemistry Research

Year:

2010

Language:

english

File:

PDF, 658 KB

english, 2010

24

Coexistence of tetrahedral- and octahedral-like sites in amorphous phase change materials

Caravati, S., Bernasconi, M., Kühne, T. D., Krack, M., Parrinello, M.

Journal:

Applied Physics Letters

Year:

2007

Language:

english

File:

PDF, 544 KB

english, 2007

25

Dichotomous Array of Chiral Quantum Corrals by a Self-Assembled Nanoporous Kagomé Network

Klappenberger, Florian, Kühne, Dirk, Krenner, Wolfgang, Silanes, Iñaki, Arnau, Andres, García de Abajo, F. Javier, Klyatskaya, Svetlana, Ruben, Mario, Barth, Johannes V.

Journal:

Year:

2009

Language:

english

File:

PDF, 2.15 MB

english, 2009

26

Indirect Photolysis of Organic Compounds: Prediction of OH Reaction Rate Constants through Molecular Orbital Calculations

Böhnhardt, Anna, Kühne, Ralph, Ebert, Ralf-Uwe, Schüürmann, Gerrit

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 307 KB

english, 2008

27

Self-Assembly of Nanoporous Chiral Networks with Varying Symmetry from Sexiphenyl-dicarbonitrile on Ag(111)

Kühne, Dirk, Klappenberger, Florian, Decker, Régis, Schlickum, Uta, Brune, Harald, Klyatskaya, Svetlana, Ruben, Mario, Barth, Johannes V.

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 9.41 MB

english, 2009

28

Comparative Analysis of QSAR Models for Predicting p K a of Organic Oxygen Acids and Nitrogen Bases from Molecular Structure

Yu, Haiying, Kühne, Ralph, Ebert, Ralf-Uwe, Schüürmann, Gerrit

Journal:

Journal of Chemical Information and Modeling

Year:

2010

Language:

english

File:

PDF, 667 KB

english, 2010

29

On the Mechanism of Boron Incorporation during Silicon Epitaxy by Means of Chemical Vapor Deposition

Journal:

Journal of The Electrochemical Society

Year:

1996

Language:

english

File:

PDF, 673 KB

english, 1996

30

Higher order contributions in the synchrotron radiation spectrum of a toroidal grating monochromator determined by the use of a transmission grating

Kühne, M., Müller, P.

Journal:

Review of Scientific Instruments

Year:

1989

Language:

english

File:

PDF, 634 KB

english, 1989

31

New Method of Testing Divided Circles

Kühne, Christoph

Journal:

Review of Scientific Instruments

Year:

1960

Language:

english

File:

PDF, 562 KB

english, 1960

32

Electron effective mass in Al0.72Ga0.28N alloys determined by mid-infrared optical Hall effect

Schöche, S., Kühne, P., Hofmann, T., Schubert, M., Nilsson, D., Kakanakova-Georgieva, A., Janzén, E., Darakchieva, V.

Journal:

Applied Physics Letters

Year:

2013

Language:

english

File:

PDF, 562 KB

english, 2013

33

Design, fabrication, and characterization of diffraction gratings for neutron phase contrast imaging

Grünzweig, C., Pfeiffer, F., Bunk, O., Donath, T., Kühne, G., Frei, G., Dierolf, M., David, C.

Journal:

Review of Scientific Instruments

Year:

2008

Language:

english

File:

PDF, 810 KB

english, 2008

34

Beamline for the characterization of radiation transfer standards ranging from 200 to 2000 eV

Thornagel, R., Kühne, M.

Journal:

Review of Scientific Instruments

Year:

1989

Language:

english

File:

PDF, 672 KB

english, 1989

35

A beam line for radiant power measurements of vacuum ultraviolet and ultraviolet sources in the wavelength range 40–400 nm

J. Hollandt, W. Jans, M. Kühne, F. Lindenlauf, B. Wende

Year:

1992

Language:

english

File:

PDF, 728 KB

english, 1992

36

Highly absorbing gadolinium test device to characterize the performance of neutron imaging detector systems

C. Grünzweig, G. Frei, E. Lehmann, G. Kühne, C. David

Year:

2007

Language:

english

File:

PDF, 620 KB

english, 2007

37

Cooperative solid-vapor-phase epitaxy: An approach for fabrication of single-crystalline insulator/Si/insulator nanostructures

A. Fissel, D. Kühne, E. Bugiel, H. J. Osten

Year:

2006

Language:

english

File:

PDF, 472 KB

english, 2006

38

Vibrational relaxation and geminate recombination in the femtosecond-photodissociation of triiodide in solution

Kühne, Thomas, Vöhringer, Peter

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 502 KB

english, 1996

39

Adsorption controlled Si(1−x)Gex growth during chemical vapor deposition

Journal:

Journal of Vacuum Science & Technology A Vacuum Surfaces and Films

Year:

1996

Language:

english

File:

PDF, 437 KB

english, 1996

40

Terahertz optical-Hall effect characterization of two-dimensional electron gas properties in AlGaN/GaN high electron mobility transistor structures

Schöche, S., Shi, Junxia, Boosalis, A., Kühne, P., Herzinger, C. M., Woollam, J. A., Schaff, W. J., Eastman, L. F., Schubert, M., Hofmann, T.

Journal:

Applied Physics Letters

Year:

2011

Language:

english

File:

PDF, 336 KB

english, 2011

41

Bulk magnetic domain structures visualized by neutron dark-field imaging

Grünzweig, C., David, C., Bunk, O., Dierolf, M., Frei, G., Kühne, G., Schäfer, R., Pofahl, S., Ro̸nnow, H. M. R., Pfeiffer, F.

Journal:

Applied Physics Letters

Year:

2008

Language:

english

File:

PDF, 566 KB

english, 2008

42

Enhancement of the reflectivity of Mo/Si multilayer x-ray mirrors by thermal treatment

Kloidt, A., Nolting, K., Kleineberg, U., Schmiedeskamp, B., Heinzmann, U., Müller, P., Kühne, M.

Journal:

Applied Physics Letters

Year:

1991

Language:

english

File:

PDF, 559 KB

english, 1991

43

Phase separation kinetics in a binary mixture of polyethylene glycol and polypropylene glycol studied by light scattering after a pressure jump: Pinning of domain growth by hydrogen bond structures

Steinhoff, B., Rüllmann, M., Kühne, L., Alig, I.

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 420 KB

english, 1997

44

Chemically deposited epitaxial Si1−xGex thin film growth at atmospheric pressure

Journal:

Applied Physics Letters

Year:

1993

Language:

english

File:

PDF, 540 KB

english, 1993

45

THz dielectric anisotropy of metal slanted columnar thin films

Hofmann, T., Schmidt, D., Boosalis, A., Kühne, P., Skomski, R., Herzinger, C. M., Woollam, J. A., Schubert, M., Schubert, E.

Journal:

Applied Physics Letters

Year:

2011

Language:

english

File:

PDF, 727 KB

english, 2011

46

InAs nanostructures on InGaAsP/InP(001): Interaction of InAs quantum-dash formation with InGaAsP decomposition

Genz, F., Lenz, A., Eisele, H., Ivanova, L., Timm, R., Pohl, U. W., Dähne, M., Franke, D., Künzel, H.

Journal:

Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures

Year:

2010

Language:

english

File:

PDF, 816 KB

english, 2010

47

Oxygen incorporation and oxygen-induced defect formation in thin Si and Si1−xGex layers on silicon grown by chemical vapor deposition at atmospheric pressure

Krüger, D., Morgenstern, Th., Kurps, R., Bugiel, E., Quick, Ch., Kühne, H.

Journal:

Journal of Applied Physics

Year:

1994

Language:

english

File:

PDF, 1.15 MB

english, 1994

48

Tafel Plots from Illuminated Photoelectrodes

Kühne, H. -M.

Journal:

Journal of The Electrochemical Society

Year:

1990

Language:

english

File:

PDF, 916 KB

english, 1990

49

Oxygen Evolution from Water Mediated by Infrared Light on Iron Doped RuS[sub 2] Electrodes

Kühne, H. -M.

Journal:

Journal of The Electrochemical Society

Year:

1983

Language:

english

File:

PDF, 235 KB

english, 1983

50

An efficient and accurate decomposition of the Fermi operator

Ceriotti, Michele, Kühne, Thomas D., Parrinello, Michele

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 425 KB

english, 2008