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Preprints:

K. Neymeyr, M. Sawall, Z. Rasouli, M. Maeder,
On the avoidance of crossing of singular values in the evolving factor analysis.
Submitted 2019.

H. Lange, H. Schröder, E. Oberem, A. Villinger, J. Rabeah, R. Ludwig, K. Neymeyr, W. Seidel,
In search for alkyne complex based FLPs: Redox driven intramolecular cylclization to a η25-phosphinyne complex.
Submitted 2019.

E. Steimers, M. Sawall, R. Behrens, D. Meinhardt, J. Simoneau, K. Münnemann, K. Neymeyr, E. von Harbou,
Application of a new method for simultaneous phase and baseline correction of NMR signals (SINC).
Submitted 2019.

S.J. Roeters, M. Sawall, M. Panman, G. Tordai, M. Koeman, K. Neymeyr, J. Jansen, A. Smilde, S. Woutersen,
Unraveling the mechanism of amyloid formation using advanced vibrational spectroscopy and microscopy.
Submitted 2019.

K. Neymeyr, A. Golshan, K. Engel, R. Tauler, M. Sawall,
Does the signal contribution function attain its extrema on the boundary of the area of feasible solutions?
Submitted 2019.

Software users' guides:

M. Sawall, K. Neymeyr,
Users' guide to FAC-PACK, Revision 1.2. A software for the computation of multi-component factorizations and the area of feasible solutions.
December 2014, (1.3 MB PDF file).

M. Zhou, K. Neymeyr,
Users' guide to the AMP Eigensolver (Adaptive Multigrid Preconditioned Eigensolver), Revision 1.0.
A software for the computation of the smallest eigenvalues and the associated eigenfunctions of a self-adjoint and elliptic partial differential operator in 2D domains.

2014, (1.7 MB PDF file).


Patents:

European Patent EP2796724.
Optimized operation of a variable speed pump in a waste water pumping station.
M. Schwarz, E. Große-Westhoff, A. Fricke, H. Eckstädt, K. Neymeyr.

European Patent EP2944821.
Method for the energy-optimized regulation of the speed of a pump unit.
M. Schwarz, A. Fricke, K. Neymeyr.


Papers:

M. Sawall, C. Kubis, H. Schröder, D. Meinhardt, D. Selent, R. Franke, A. Brächer, A. Börner, K. Neymeyr,
Multivariate curve resolutions methods and the design of experiments.
Accepted for J. Chemom. 2019.

S. Vali Zade, M. Sawall, K. Neymeyr, H. Abdollahi,
Introducing the monotonicity constraint as an effective chemistry-based condition in self-modeling curve resolution.
Accepted for Chemom. Intell. Lab. Syst. 2019.

M. Sawall, H. Schröder, D. Meinhardt, K. Neymeyr,
On the ambiguity underlying multivariate curve resolution methods.
Book chapter to be published in Comprehensive Chemometrics, 2nd Edition, Elsevier.

H. Schröder, C. Ruckebusch, O. Devos, R. Metivier, M. Sawall, Denise Meinhardt, K. Neymeyr,
Analysis of the ambiguity in the determination of quantum yields from spectral data on a photoinduced isomerization.
Accepted for Chemom. Intell. Lab. Syst. 2019.
https://doi.org/10.1016/j.chemolab.2019.03.013 DOI: 10.1016/j.chemolab.2019.03.013

M. Zhou, K. Neymeyr,
Cluster robust estimates for block gradient-type eigensolvers.
Math. Comp. 88, 2737-2765 (2019).

J. Kohler, H. Daneshmand, A. Lucchi, T. Hofmann, M. Zhou, K. Neymeyr,
Exponential convergence rates for batch normalization: The power of length-direction decoupling in non-convex optimization.
Proceedings of Machine Learning Research 89, 806--815 (2019).

O. Devos, H. Schröder, M. Sliwa, J.P. Placial, K. Neymeyr, R. Metivier, C. Ruckebusch,
Photochemical multivariate curve resolution models for the investigation of photochromic systems under continuous irradiation.
Anal. Chim. Acta 1053, 32-42 (2019).
DOI 10.1016/j.aca.2018.12.004.

M. Sawall, S. Schmode, H. Schröder, R. Ludwig, K. Neymeyr,
A chemometric study in the area of feasible solution of an acid-base titration of N-methyl-6-oxyquinolone.
RSC Advances 8, 9922-9932 (2018). DOI: 10.1039/c7ra13427d (0.4 MB PDF file).

K. Neymeyr, M. Sawall,
On the set of solutions of the nonnegative matrix factorization problem.
SIAM J. Matrix Anal. Appl. 39, 1049-1069 (2018). (0.9 MB PDF file).

M. Sawall, E. von Harbou, A. Moog, R. Behrens, H. Schröder, J. Simoneau, E. Steimers, K. Neymeyr,
Multi-objective optimization for an automated and simultaneous phase and baseline correction of NMR spectral data.
Journal of Magnetic Resonance 289, 132-141 (2018). (0.3 MB PDF file).

M. Sawall, A. Moog, C. Kubis, H. Schröder, D. Selent, R. Franke, A. Brächer, A. Börner, K. Neymeyr,
Simultaneous construction of dual Borgen plots. II: Algorithmic enhancement for applications to noisy spectral data.
J. Chemom. 32, e3012 (2018). DOI: 10.1002/cem.3012 (1.4 MB PDF file).

M. Zhou, K. Neymeyr,
Sharp Ritz value estimates for restarted Krylov subspace iterations.
Electronic Transactions on Numerical Analysis (ETNA) 46, 424--446 (2017). (0.84 MB PDF file).

M. Sawall, A. Jürß, H. Schröder, K. Neymeyr,
Simultaneous construction of dual Borgen plots. I: The case of noise-free data.
J. Chemom. 31, e2954 (2017), DOI: 10.1002/cem.2954. (0.4 MB PDF file).

H. Schröder, M. Sawall, C. Kubis, A. Jürß, D. Selent, A. Brächer, A. Börner, R. Franke, K. Neymeyr,
Comparative multivariate curve resolution study in the area of feasible solutions
Chemom. Intell. Lab. Syst. 163, 55-63 (2017). (0.64 MB PDF file).
DOI: 10.1016/j.chemolab.2017.02.002

M. Sawall, K. Neymeyr,
A ray casting method for the computation of the area of feasible solutions for multicomponent systems: Theory, applications and FACPACK-implementation
Anal. Chim. Acta 960, 40-52 (2017). (0.7MB PDF file)
DOI: 10.1016/j.aca.2016.11.069

M.E. Argentati, A.V. Knyazev, K. Neymeyr, E.E. Ovtchinnikov, M. Zhou,
Convergence theory for preconditioned eigenvalue solvers in a nutshell
Foundations of Computational Mathematics 17, 713-727 (2017). (190 kB PDF file).
Paper in arXiv library.
DOI: 10.1007/s10208-015-9297-1

A. Jürß, M. Sawall, K. Neymeyr,
On Generalized Borgen Plots. II: The line-moving algorithm and its numerical implementation.
J. Chemom. 30, 636-650 (2016). (0.18 MB PDF file)
DOI: 10.1002/cem.2787

K. Neymeyr, M. Zhou,
Convergence analysis of restarted Krylov subspace eigensolvers.
SIAM J. Matrix Anal. Appl. 37, 955-975 (2016). (0.8 MB PDF file).
DOI: 10.1137/16M1056481

H. Schröder, M. Sawall, C. Kubis, D. Selent, D. Hess, R. Franke, A. Börner, K. Neymeyr,
On the ambiguity of the reaction rate constants in multivariate curve resolution for first-order reaction systems.
Anal. Chim. Acta 927, 21-34 (2016). (581 kB PDF file)
DOI: 10.1016/j.aca.2016.04.009

N. Rahimdoust, M. Sawall, K. Neymeyr, H. Abdollahi,
Investigating the effect of flexible constraints on the accuracy of self-modeling curve resolution methods in the presence of perturbations
J. Chemom. 30, 252-267 (2016).
DOI: 10.1002/cem.2787

A. Golshan, H. Abdollahi, S. Beyramysoltan, M. Maeder, K. Neymeyr, R. Rajkó, M. Sawall, R. Tauler,
A review of recent methods for the determination of ranges of feasible solutions from soft modeling analyses of multivariate data.
Anal. Chim. Acta 911, 1-13 (2016).
DOI: 10.1016/j.aca.2016.01.011

M. Sawall, A. Jürß, H. Schröder, K. Neymeyr,
On the analysis and computation of the area of feasible solutions for two-, three- and four-component systems.
Book contribution in volume 30 of Data Handling in Science and Technology, "Resolving Spectral Mixtures",
Chapter 5, pages 135-184, Ed. Cyril Ruckebusch, Elsevier 2016. (9.7 MB PDF file).

M. Sawall, C. Kubis, E. Barsch, D. Selent, A. Börner, K. Neymeyr,
Peak group analysis for the extraction of pure component spectra.
J. Iran. Chem. Soc. 13(2), 191-205 (2016). (695 kB PDF file).
DOI: 10.1007/s13738-015-0727-4

K. Neymeyr, M. Sawall,
On an SVD-free approach to the complementarity and coupling theory: A note on the elimination of unknowns in sums of dyadic products.
J. Chemom. 30, 30-36 (2016). (115 kB PDF file).
DOI: 10.1002/cem.2765

M. Sawall, N. Rahimdoust, C. Kubis, H. Schröder, D. Selent, D. Hess, H. Abdollahi, R. Franke, A. Börner, K. Neymeyr,
Soft constraints for reducing the intrinsic rotational ambiguity of the area of feasible solutions.
Chemom. Intell. Lab. Syst. 149, 140-150 (2015). (4.7MB PDF file).
DOI: 10.1016/j.chemolab.2015.10.010

B. Hemmateenejad, Z. Shojaeifard, M. Shamsipur, K. Neymeyr, M. Sawall, A. Mohajeri,
Solute-induced perturbation of methanol-water association.
RSC Advances 5, 71102 - 71108 (2015)
DOI: 10.1039/C5RA11432B

M. Sawall, C. Kubis, A. Börner, D. Selent, K. Neymeyr,
A multiresolution approach for the convergence acceleration of multivariate curve resolution methods.
Anal. Chim. Acta 891, 101-112 (2015). (974 kB PDF file).

The following paper was awarded by the Kowalski prize 2016 for the "best theoretical paper" in 2015/2016 in the Journal of Chemometrics:

A. Jürß, M. Sawall, K. Neymeyr,
On Generalized Borgen Plots. I: From convex to affine combinations and applications to spectral data
J. Chemom. 29, 420-433 (2015). (431 kB PDF file).
DOI: 10.1002/cem.2721

M. Sawall, C. Kubis, R. Franke, D. Hess, D. Selent, A. Börner, K. Neymeyr,
How to apply the complementarity and coupling theorems in MCR methods: Practical implementation and application to the rhodium-catalyzed hydroformylation.
ACS Catal. 4, 2836-2843 (2014), Special issue on LIKAT. (635 kB PDF file).

DOI: 10.1021/cs5003614

C. Kubis, M. Sawall, A. Block, K. Neymeyr, R. Ludwig, A. Börner, D. Selent,
An operando FTIR spectroscopic and kinetic study of carbon monoxide pressure influence on rhodium catalyzed olefin hydroformylation.
Chem. Eur. J. 37, 11921-11931 (2014).

DOI: 10.1002/chem.201402515

M. Sawall, K. Neymeyr,
How to compute the Area of Feasible Solutions, A practical case study and users' guide to FAC-PACK.
Book contribution in "Current Applications of Chemometrics" edited by M. Khanmohammadi, Chapter 6, pages 97-134,
Nova Science Publishers 2014, ISBN: 978-1-63463-117-4. (1.2 MB PDF file).

C. Kubis, W. Bauman, E. Barsch, D. Selent, M. Sawall, R. Ludwig, K. Neymeyr, D. Hess, R. Franke, Börner,
Investigation into the equilibrium of iridium catalysts for the hydroformylation of olefins by combining in situ high-pressure FTIR- and NMR-spectroscopy.
ACS Catal. 4, 2097-2108 (2014).

DOI: 10.1021/cs500368z

M. Sawall, K. Neymeyr,
On the area of feasible solutions and its reduction by the complementarity theorem.
Anal. Chim. Acta 828, 17-26 (2014).
(894 kB PDF file).
Elsevier online library DOI 10.1016/j.aca2014.04.026.

A. Knubbe, A. Fricke, H. Eckstädt, K. Neymeyr, M. Schwarz, J. Tränckner,
Energieeffizienter Betrieb von Abwasserfördersystemen.
gwf-Wasser/Abwasser 155, 640-646 (2014).

K. Neymeyr, M. Zhou,
The block preconditioned steepest descent iteration for elliptic operator eigenvalue problems.
Electron. Trans. Numer. Anal. 41, 93-108 (2014).
(490 kB PDF file).

M. Sawall, K. Neymeyr,
A fast polygon inflation algorithm to compute the area of feasible solutions for three component systems. II: Theoretical foundation, inverse polygon inflation and FAC-PACK implementation.
J. Chemom. 28, 633-644 (2014).
(168 kB PDF file).
Wiley online library DOI: 10.1002/cem.2612

K. Neymeyr, M. Zhou,
Iterative minimization of the Rayleigh quotient by block steepest descent iterations.
Numer. Linear Algebra Appl. 21, 604-617 (2014).
(438 kB PDF file).
Wiley online library DOI: 10.1002/nla.1915

M. Sawall, C. Kubis, D. Selent, A. Börner, K. Neymeyr,
A fast polygon inflation algorithm to compute the area of feasible solutions for three-component systems. I: Concepts and applications.
J. Chemom. 27 (2013), 106-116.
(2.6 MB PDF file)

K. Neymeyr,
A geometric convergence theory for the preconditioned steepest descent iteration.
SIAM J. Numer. Anal. 50 (2012), 3188-3207.
(241 kB PDF file)

M. Sawall, C. Fischer, D. Heller, K. Neymeyr,
Reduction of the rotational ambiguity of curve resolution techniques under partial knowledge of the factors. Complementarity and coupling theorems.
J. Chemom. 26 (2012), 526-537.
(582 kB PDF file)

M. Sawall, A. Börner, C. Kubis, D. Selent, R. Ludwig, K. Neymeyr,
Model-free multivariate curve resolution combined with model-based kinetics: algorithm and applications.
J. Chemom. 26 (2012), 538-548.
(1.6 MB PDF file)

C. Kubis, D. Selent, M. Sawall, R. Ludwig, K. Neymeyr, W. Baumann, R. Franke, A. Börner,
Exploring between the extremes: Conversion-dependent kinetics of Phosphite-modified hydroformylation catalysis.
Chem. Eur. J. 18 (2012), 8780-8794.

C. Fischer, S. Schulz, H.-J. Drexler, C. Selle, M. Lotz, M.Sawall, K. Neymeyr, D. Heller,
The influence of substituents in diphosphine ligands on the hydrogenation activity and selectivity of the corresponding rhodium complexes as exemplified by ButiPhaneŽ.
ChemCatChem 4 (2012), 81-88.

K. Neymeyr, E. Ovtchinnikov, M. Zhou,
Convergence analysis of gradient iterations for the symmetric eigenvalue problem.
SIAM J. Matrix Anal. Appl. 32 (2011), 443--456.
(185 kB PDF file)

C. Kubis, R. Ludwig, M. Sawall, K. Neymeyr, A. Börner, K.-D. Wiese, D. Hess, R. Franke, D. Selent,
A comparative in situ HP-FTIR spectroscopic study of bi- and monodentate Phosphite-modified hydroformylation.
ChemCatChem 2 (2010), 287-295.
Inside cover to this article: ChemCatChem 2 (2010), 230.

K. Neymeyr, M. Sawall and D. Hess,
Pure component spectral recovery and constrained matrix factorizations: Concepts and applications.
J. Chemom. 24 (2010), 67--74.
(276 kB PDF file)

A. Knyazev and K. Neymeyr,
Gradient flow approach to geometric convergence analysis of preconditioned eigensolvers.
SIAM J. Matrix Anal. Appl. 31 (2009), 621--628.
(279 kB PDF file)

K. Neymeyr,
On preconditioned eigensolvers and Invert-Lanczos processes.
Linear Algebra Appl. 430 (2009), 1039--1056.
(245 kB PDF file)

K. Neymeyr,
A geometric theory for preconditioned inverse iteration: IV: On the fastest convergence cases.
Linear Algebra Appl. 415 (2006), 114--139.
(457 kB PDF file)

K. Neymeyr,
A note on inverse iteration.
Numer. Linear Algebra Appl. 12 (2005), 1-8.
(156 kB PDF file)

A.V. Knyazev and K. Neymeyr,
Efficient solution of symmetric eigenvalue problems using multigrid preconditioners in the locally optimal block preconditioned gradient method.
Electron. Trans. Numer. Anal. 15 (2003), 38--55.
(222 kB PDF file)

A.V. Knyazev and K. Neymeyr,
A geometric theory for preconditioned inverse iteration. III: A short and sharp convergence estimate for generalized eigenvalue problems.
Linear Algebra Appl. 358 (2003), 95--114.
(275 kB PDF file/Preprint)

K. Neymeyr,
A geometric theory for preconditioned inverse iteration applied to a subspace.
Math. Comp. 71 (2002), 197-216.
(268 kB PDF file/Preprint)

R. Hiptmair and K. Neymeyr,
Multilevel Method for Mixed Eigenproblems.
SIAM J. Sci. Comp. 23(6) (2002), 2141-2164.
(564 kB PDF file/Preprint)

K. Neymeyr,
A posteriori error estimation for elliptic eigenproblems.
Numer. Linear Algebra Appl. 9 (2002), 263-279.
(453 kB PDF file/Preprint)

K. Neymeyr,
A geometric theory for preconditioned inverse iteration, I:Extrema of the Rayleigh quotient.
Linear Algebra Appl. 332 (2001), 61-85.
(220 kB PDF file/Preprint)

This paper has been identified by ISI Essential Science Indicators as a highly cited paper
in Mathematics in November 2003: Fast Moving Fronts
Interview by ESI Special Topics concerning this paper: Interview

K. Neymeyr,
A geometric theory for preconditioned inverse iteration, II:Convergence estimates.
Linear Algebra Appl. 332 (2001), 87-104.
(164 kB PDF file/Preprint)

K. Neymeyr and F.F. Seelig,
Neglect of Diatomic Differential Overlap in non-empirical quantum chemical orbital theories.
I. On the justification of the Neglect of Diatomic Differential Overlap approximation.
Int. J. Quantum Chem. 53 (1995), 515-518.
(2.7 MB PDF all NDDO papers)

K. Neymeyr and F.F. Seelig,
Neglect of Diatomic Differential Overlap in non-empirical quantum chemical orbital theories.
II. A polynomial expansion for $\Delta^{-1/2}$ in terms of Legendre and Chebyshev polynomials.
Int. J. Quantum Chem. 53 (1995), 519-535.
(2.7 MB PDF all NDDO papers)

K. Neymeyr and K. Engel,
Neglect of Diatomic Differential Overlap in non-empirical quantum chemical orbital theories.
III. On the spectrum of the overlap matrix for diatomic molecules over locally orthogonalized basis functions.
Int. J. Quantum Chem. 53 (1995), 537-540.
(2.7 MB PDF all NDDO papers)

K. Neymeyr,
Neglect of Diatomic Differential Overlap in non-empirical quantum chemical orbital theories.
IV. An examination of the justification of the Neglect of Diatomic Differential Overlap (NDDO) approximation.
Int. J. Quantum Chem. 53 (1995), 541-552.
(2.7 MB PDF all NDDO papers)

K. Neymeyr,
Neglect of Diatomic Differential Overlap in non-empirical quantum chemical orbital theories.
V. A calculus of error concerning the justification of the Neglect of Diatomic Differential Overlap (NDDO) approximation.
Int. J. Quantum Chem. 53 (1995), 553-568.
(2.7 MB PDF all NDDO papers)

W. Koch, K. Neymeyr, M. Pernpointner, B. Schaper, and K. Strecker,
Simplified non-empirical unrestricted Hartree-Fock approximation (SUHF) for the calculation of electronic ground state properties
of molecules with closed and open valence shells. II. Diatomic molecules.
Z. Naturforsch. 48a (1993), 834-839.

K. Neymeyr and F.F. Seelig,
Determination of unstable limit cycles in chaotic systems by the method of unrestricted harmonic balance.
Z. Naturforsch. 46a (1991), 499-502.


Habilitation thesis:

K. Neymeyr,
A Hierarchy of Preconditioned Eigensolvers for Elliptic Differential Operators,
Mathematisches Institut, Universität Tübingen, September 2001,
(2.0 MB PDF file)


Proceedings:

K. Neymeyr,
Solving mesh eigenproblems with multigrid efficiency.
in Numerical Methods for Scientific Computing. Variational problems and applications,
Y. Kuznetsov, P. Neittaanmäki, O. Pironneau (eds.), CIMNE, Barcelona, 2003.
(86 kB PDF file/Preprint)




Technical reports at Sonderforschungsbereich 382:

(SFB 382: Verfahren und Algorithmen zur Simulation physikalischer Prozesse auf Höchstleistungsrechnern)


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