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Johannes Grotendorst's publications

Proceedings/Book
; ; ;
Computational Trends in Solvation and Transport in Liquids - Lecture Notes
Jülich CECAM School "Computational Trends in Solvation and Transport in Liquids", STL 2015, Jülich, Germany, 03/23/2015 - 03/27/2015 IAS Series 28, vi, 614 (2015)

Journal Article
; ;
Jülich School on Computational Trends in Solvation and Transport in Liquids
Innovatives Supercomputing in Deutschland 12(2), 95-96 (2014)  GO

Journal Article
; ; ;
Numerics of the Generalized Lambert W Function
ACM Communications in computer algebra 48(188), 42–56 (2014) [10.1145/2644288.2644298]  GO

Journal Article
; ;
HPC for Climate-friendly Power Generation
Innovatives Supercomputing in Deutschland 12(1), 70-71 (2014)  GO

Contribution to a conference proceedings/Contribution to a book
; ;
Performance of Dense Eigensolvers on BlueGene/Q
Parallel Processing and Applied Mathematics
Parallel Processing and Applied Mathematics 2013, PPAM, Warschau, Polen, 09/08/2013 - 09/11/2013
Lecture Notes in Computer Science 8384, 26 - 35 (2014) [10.1007/978-3-642-55224-3_3]  GO

Journal Article
; ;
Asymptotic Series of Generalized Lambert W Function
ACM Communications in computer algebra 47(185), 75 - 83 (2013)  GO

Contribution to a book
; ; ; ; ; ; ; ; ; ; ; ; ;
Blue Gene/P: JUGENE
Contemporary High Performance Computing : From Petascale toward Exascale Computational Science Series 153-188 (2013)

Journal Article

IAS Winter School: Hierarchical Methods for Dynamics in Complex Molecular Systems
Innovatives Supercomputing in Deutschland: inSiDE 10(1), 104 (2012)  GO

Journal Article

Supercomputer programmieren - ein besonderes Studienangebot in Jülich
Junge Wissenschaft 94 (27), 12-13 (2012)  GO

Journal Article
; ;
Performance Analysis of Parallel Eigensolvers of two Libraries on BlueGene/P
Journal of Mathematics and System Science 2, 231 - 236 (2012)  GO

Book
; ; ;
Hierarchical Methods for Dynamics in Complex Molecular Systems
Schriften des Forschungszentrums Jülich : IAS Series 10, 540 pp. (2012)

Journal Article

Winter School on Hierarchical Methods for Dynamics in Complex Molecular Systems
Innovatives Supercomputing in Deutschland: inSiDE 9(2), 86 (2011)  GO

Contribution to a conference proceedings/Contribution to a book

On calculating the rate of linear convergence of non-linear transformed sequences
Proceedings of the 4th International Workshop on Symbolic-Numeric Computation, M. Moreno Maza (Ed.), ACM, ACM Digital Library, 2011, 978-1-4503-0515-0, S. 24 - 33 (2011) [10.1145/2331684.2331690]  GO

Book
; ; ;
Multiscale Simulation Methods in Molecular Sciences - Lecture Notes
NIC Series 42, (2009)

Journal Article
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Classification of Highly Unbalanced CYP450 Data of Drugs Using Cost Sensitive Machine Learning Techniques
Journal of Chemical Information and Modeling 47, 92 - 103 (2007) [10.1021/ci6002619]  GO

Journal Article
; ;
New Approach for the Electronic Energies of the Hydrogen Molecular Ion
Chemical physics 324, (2006) [10.1016/j.chemphys.2005.10.031]  GO

Book
;
GALA Grünenthal Applied Life Science Analysis
NIC-series 30, (2006)

Internal Report
; ; ; ;
Classification of Highly Unbalanced CYP450 Data of Drugs Using Cost Sensitive Machine Learning Techniques
(2006)

Book
; ;
Computational Nanoscience: Do It Yourself! ; NIC Winter School, 14 - 22 February 2006, Forschungszentrum Jülich, Germany - Lecture Notes
NIC series 31, (2006)

Internal Report
; ;
New Approach for the Electronic Energies of the Hydrogen Molecular Ion
(2005)

Internal Report
; ; ;
General Relativity and Quantum Mechanics: Towards a Generalization of the Lambert W Function
(2005)

Journal Article
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Asymptotically Exact Calculation of the Exchange Energies of One-Active-Electron Diatomic Ions with the Surface Integral Method
Journal of physics / B 37, 4451 - 4469 (2004) [10.1088/0953-4075/37/22/005]  GO

Journal Article
; ; ; ; ;
Exchange Energy for Two-Active-Electron Diatomic Systems Within the Surface Integral Method
Applicable algebra in engineering, communication and computing 15, 101 - 128 (2004) [10.1007/s00200-004-0156-6]  GO

Journal Article
; ; ;
Data Mining in F & E
Bio world 9, 22 - 23 (2004)  GO

Journal Article
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Data Mining in der pharmazeutischen Forschung und Entwicklung
1, 20 - 21 (2004)  GO

Book

High Performance Computing in Chemistry
NIC series 25, (2004)

Book

Computermathematik mit Maple; 2. Aufl.
Schriften des Forschungszentrums Jülich . Informationstechnik / Information Technology 5, (2004)

Internal Report
; ; ; ; ;
Asymptotically Exact Calculation of the Exchange Energies of One-Active-Electron Diatomic Ions with the Surface Integral Method
(2004)

Internal Report
; ; ; ; ;
Exchange Energy for Two-Active-Electron Diatomic Systems within the Surface Integral Method
(2004)

Book

Computermathematik mit Maple
Schriften des Forschungszentrums Jülich . Reihe Informationstechnik / Information Technology 4, (2003)

Book
; ;
Quantum simulations of complex many-body systems : from theory to algorithms, audio-visual lecture notes : winter school, 25 February - 1 March 2002, Rolduc Conference Centre, Kerkrade, The Netherlands (DVD)
NIC series 14, (2002)

Book
; ;
Quantum simulations of complex many-body systems : from theory to algorithms, poster presentations ; winter school, 25 February - 1 March 2002, Rolduc Conference Centre, Kerkrade, The Netherlands
NIC series 11, (2002)

Book
; ;
Quantum simulations of complex many-body systems : from theory to algorithms, lecture notes ; winter school, 25 February - 1 March 2002, Rolduc Conference Centre, Kerkrade, The Netherlands
NIC series 10, (2002)

Internal Report

Computermathematik mit Maple
(2002)

Journal Article
;
Computer-aided modelling and simulation of the thermodynamics of the steam reforming
Mathematics and computers in simulation 51, 451 - 471 (2000) [10.1016/S0378-4754(99)00136-6]  GO

Book

Modern methods and algorithms of quantum chemistry : winterschool 21. - 25. February 2000 Forschungszentrum Jülich poster presentations / org. by John von Neumann Institute for Computing
NIC series 2, (2000)

Book

Modern methods and algorithms of quantum chemistry : winterschool 21. - 25. February 2000 Forschungszentrum Jülich : proceedings / org. by John von Neumann Institute for Computing
NIC series 1, (2000)

Book

Modern methods and algorithms of quantum chemistry : winterschool 21. - 25. February 2000 Forschungszentrum Jülich : proceedings / org. by John von Neumann Institute for Computing
NIC series 3, (2000)

Book
; ; ;
Molecular dynamics on parallel computers : Workshop on Molecular Dynamics on Parallel Computers : John von Neumann Institute for Computing Research Centre Jülich 8. - 10 Febr. 1999
(2000)

Contribution to a book
; ;
Performance of Parallel Symmetric Eigensolvers in Quantum Chemistry Codes on Cray T3E
NIC Series Volume 2 : Modern Methods and Algorithms of Quantum Chemistry, Poster Presentations, Johannes Grotendorst (Editor), chapter 23, p. 23, Jülich : John von Neumann Institute for Computing, 2000. ISBN: 3-00-005746-3
Jülich, 2000-02-21
NIC series 2, 23 (2000)

Report
; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;
Gekoppelte SMP-Systeme im wissenschaftlich-technischen Hochleistungsrechnen - Status und Entwicklungsbedarf (GoSMP)
10 p. (1999)

Proceedings
; ;
Höchstleistungsrechnen in der Chemie
Höchstleistungsrechnen in der Chemie, Jülich, Germany, 02/16/1998 - 02/18/1998 (1998)

Journal Article
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Ethanol Transport in Zymomonas mobilis Measured by Using in Vivo Nuclear Magnetic Resonance Spin Transfer
Journal of bacteriology 178, 1756-1761 (1996)  GO

Journal Article
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Calculation of the Potential Distribution for a Three-Layer Spherical Volume Conductor
MapleTech 2(1), 59-66 (1995)  GO

Journal Article
; ;
On Solving the McConnell Equations in Biochemistry
MapleTech 1(1), 56-62 (1994)  GO

Contribution to a conference proceedings/Contribution to a book

Algorithms of mixed symbolic-numeric type for rational approximation
Artificial Intelligence, Expert Systems and Symbolic Computing
13th IMACS World Congress on Computation and Applied Mathematics, Dublin, Ireland, 07/22/1991 - 07/26/1991
145-154 (1992)

Journal Article

A Maple package for transforming series, sequences and functions
Computer physics communications 67(2), 325 - 342 (1991) [10.1016/0010-4655(91)90026-H]  GO

Journal Article

Approximating functions by means of symbolic computation and a general extrapolation method
Computer physics communications 59(2), 289 - 301 (1990) [10.1016/0010-4655(90)90178-4]  GO

Contribution to a conference proceedings/Contribution to a book

TRANS: A Maple Package for Transforming Series, Sequences and Functions
Proceedings of the 13th IMACS World Congress on Computation and Applied Mathematics
13th IMACS World Congress on Computation and Applied Mathematics, Dublin, Ireland, 07/22/1990 - 07/26/1990
95-97 (1990)

Journal Article

Maple programs for converting series expansions to rational functions using the Levin transformation automatic generation of FORTRAN functions for numerical applications
Computer physics communications 55(3), 325 - 335 (1989) [10.1016/0010-4655(89)90130-6]  GO

Johannes Grotendorst's publications before 1996

Shuang-Ren, Zhao; Grotendorst, Johannes; Halling, Horst (1995)
Calculation of the Potential Distribution for a Three-Layer Spherical Volume Conductor
The Maple Technical Newsletter, Volume 2, Number 1, pp. 59-66

Grotendorst, Johannes; Dornseiffer, Jürgen (1994)
Calculation of Chemical Equilibrium Compositions
Technical Report IB-9406,

Grotendorst, Johannes; Dornseiffer, Jürgen; Schoberth, Siegfried M. (1994)
Symbolic-numeric computation techniques for problem-solving in Physical Chemistry and Biochemistry
Proceedings of the Maple Summer Workshop and Symposium (MSWS'94), Rensselaer Polytechnic Institute, 9-13 August 1994, Troy, New York

Grotendorst, Johannes; Jansen, Paul; Schoberth, Siegfried M. (1993)
On Solving the McConnell Equations in Biochemistry
The Maple Technical Newsletter, 1, pp. 56-62, 1994

Grotendorst, Johannes (1992)
Algorithms of mixed symbolic-numeric type for rational approximation
Artificial Intelligence, Expert Systems and Symbolic Computing, edited by Elias N. Houstis and John R. Rice, 145 - 154, 1992

Grotendorst, Johannes (1990)
A Maple Package for Transforming Series, Sequences and Functions
Computer Physics Communications 67 (1991) pp. 325-342

Grotendorst, Johannes (1990)
TRANS: A Maple Package for Transforming Series, Sequences and Functions
Proceedings of the 13th IMACS World Congress on Computation and Applied Mathematics, 22.7.-26.7.1991, Trinity College, Dublin, pp. 95-97

Grotendorst, Johannes (1990)
Approximating Functions by Means of Symbolic Computation and a General Extrapolation Method
Computer Physics Communications 59, 1990, pp. 289-301


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