TY - JOUR A1 - Grotendorst, Johannes A1 - Scott, Tony C. A1 - Aubert-Frécon, Monique T1 - New Approach for the Electronic Energies of the Hydrogen Molecular Ion / Scott, Tony C. ; Aubert-Frécon, Monique ; Grotendorst, Johannes JF - Chemical Physics. 324 (2006), H. 2/3 Y1 - 2006 SN - 0301-0104 SP - 323 EP - 338 ER - TY - JOUR A1 - Grotendorst, Johannes A1 - Schoberth, S. M. A1 - Chapman, B. E. A1 - Kuchel, P. W. T1 - Ethanol Transport in Zymomonas mobilis Measured by Using in Vivo Nuclear Magnetic Resonance Spin Transfer / Schoberth, S. M. ; Chapman, B. E. ; Kuchel, P. W. ; Wittig, R. M. ; Grotendorst, Johannes ; Jansen, Paul ; Graaf, A. A. de JF - Journal of Bacteriology. 178 (1996), H. 6 Y1 - 1996 SN - 0021-9193 SP - 1756 EP - 1761 ER - TY - JOUR A1 - Grotendorst, Johannes A1 - Kless, A. A1 - Eitrich, T. T1 - Data Mining in F & E / Kless, A. ; Eitrich, T. ; Meyer, W. ; Grotendorst, J. JF - BioWorld: Magazin für Molekularbiologische und Biotechnologische Applikationen. 9 (2004), H. 2 Y1 - 2004 SN - 1424-8514 SP - 22 EP - 23 ER - TY - JOUR A1 - Grotendorst, Johannes A1 - Kless, A. A1 - Dickhaus, T. A1 - Meyer, W. T1 - Data Mining in der pharmazeutischen Forschung und Entwicklung / Kless, A. ; Dickhaus, T. ; Meyer, W. ; Grotendorst, J. JF - LITUS - Laboratory IT User Service. 1 (2004) Y1 - 2004 SP - 20 EP - 21 ER - TY - JOUR A1 - Grotendorst, Johannes A1 - Jansen, Paul A1 - Schoberth, Siegfried T1 - On Solving the McConnell Equations in Biochemistry / Grotendorst, Johannes ; Jansen, Paul ; Schoberth, Siegfried JF - MapleTech. 1 (1993) Y1 - 1993 SN - 1061-5733 N1 - zgl. Technical Report KFA-ZAM-IB-9314 ; The Maple Technical Newsletter SP - 56 EP - 62 ER - TY - JOUR A1 - Grotendorst, Johannes A1 - Eitrich, T. A1 - Kless, A. A1 - Druska, C. T1 - Classification of Highly Unbalanced CYP450 Data of Drugs Using Cost Sensitive Machine Learning Techniques / Eitrich, T. ; Kless, A. ; Druska, C. ; Meyer, W. ; Grotendorst J. JF - Journal of Chemical Information and Modeling. 47 (2007), H. 1 Y1 - 2007 SN - 1549-9596 SP - 92 EP - 103 ER - TY - BOOK A1 - Grotendorst, Johannes A1 - Dornseiffer, Jürgen A1 - Schoberth, Siegfried M. T1 - Symbolic-numeric computation techniques for problem-solving in Physical Chemistry and Biochemistry . Stand 08.06.1994 / Grotendorst, Johannes ; Dornseiffer, Jürgen ; Schoberth, Siegfried M. Y1 - 1994 N1 - zgl. Technical Report KFA-ZAM-IB-9414 ; Proceedings of the Maple Summer Workshop and Symposium (MSWS'94), Rensselaer Polytechnic Institute, 9-13 August 1994, Troy, New York PB - ZAM, KFA CY - Jülich ER - TY - BOOK A1 - Grotendorst, Johannes A1 - Dornseiffer, Jürgen A1 - Schoberth, Siegfried M. T1 - Symbolic-numeric computation techniques for problem-solving in Physical Chemistry and Biochemistry . Stand 08.06.1994 / Grotendorst, Johannes ; Dornseiffer, Jürgen ; Schoberth, Siegfried M. Y1 - 1994 N1 - zgl. Technical Report KFA-ZAM-IB-9414 ; Proceedings of the Maple Summer Workshop and Symposium (MSWS'94), Rensselaer Polytechnic Institute, 9-13 August 1994, Troy, New York PB - ZAM, KFA CY - Jülich ER - TY - JOUR A1 - Grotendorst, Johannes A1 - Dornseiffer, Jürgen T1 - Computer-aided Modelling and Simulation of the Thermodynamics of Steam Reforming / Grotendorst, Johannes ; Dornseiffer, Jürgen JF - Mathematics and Computers in Simulation. 51 (2000), H. 5 Y1 - 2000 SN - 0378-4754 N1 - Technical Report FZJ-ZAM-IB-9812, August 1998 SP - 451 EP - 471 ER - TY - BOOK A1 - Grotendorst, Johannes T1 - Hierarchical methods for dynamics in complex molecular systems : IAS Winter School, 5 - 9 March 2012, Forschungszentrum Jülich GmbH ; lecture notes / ed. by Johannes Grotendorst, Godehard Sutmann, Gerhard Gompper, Dominik Marx Y1 - 2012 SN - 978-3-89336-768-9 N1 - (Schriften des Forschungszentrums Jülich IAS Series 10) PB - Forschungszentrum Jülich CY - Jülich ER - TY - JOUR A1 - Grotendorst, Johannes T1 - IAS Winter School: Hierarchical Methods for Dynamics in Complex Molecular Systems JF - Innovatives Supercomputing in Deutschland : inSiDE. 10 (2012), H. 1 Y1 - 2012 SP - 104 PB - - ER - TY - JOUR A1 - Grotendorst, Johannes T1 - On calculating the rate of linear convergence of non-linear transformed sequences JF - Proceeding SNC '11 Proceedings of the 2011 International Workshop on Symbolic-Numeric Computation Y1 - 2011 SN - 978-1-4503-0515-0 SP - 24 EP - 33 PB - ACM CY - New York, NY ER - TY - JOUR A1 - Grotendorst, Johannes T1 - Maple programs for converting series expansions to rational functions using the Levin transformation automatic generation of FORTRAN functions for numerical applications JF - Computer Physics Communications. 55 (1991), H. 3 Y1 - 1991 SN - 0010-4655 SP - 325 EP - 335 ER - TY - BOOK A1 - Grotendorst, Johannes T1 - Computational Nanoscience: Do it yourself! : winter school, 14 - 22 February 2006, Forschungszentrum Jülich, Germany ; lecture notes / Grotendorst, Johannes Y1 - 2006 SN - 3-00-017350-1 N1 - NIC series ; 31 ; Forschungszentrum / John-von-Neumann-Institut für Computing PB - NIC CY - Jülich ER - TY - BOOK A1 - Grotendorst, Johannes T1 - GALA - Grünenthal Applied Life Science Analysis : Bericht ; [Projektdokumentation] / John von Neumann-Institut für Computing (NIC); Zentralinstitut für Angewandte Mathematik. Achim Kless und Johannes Grotendorst (Hrsg.) Y1 - 2006 SN - 3-00-017349-8 N1 - NIC-Serie ; 30 ; John von Neumann-Institut für Computing PB - NIC CY - Jülich ER - TY - BOOK A1 - Grotendorst, Johannes T1 - High performance computing in chemistry : report of the joint research project: High Performance Computing in Chemistry - HPC-Chem ; funded by the Federal Ministry for Education and Research (BMBF) ; period: 1 March 2001 - 29 February 2004 / ed. by Johannes Grotendorst Y1 - 2004 SN - 3-00-013618-5 N1 - NIC-Serie ; 25 ; John von Neumann Institute for Computing PB - NIC CY - Jülich ER - TY - BOOK A1 - Grotendorst, Johannes T1 - Multiscale Simulation Methods in Molecular Sciences : Institute for Advanced Simulation (IAS) ; winter school, 2 - 6 March 2009, Forschungszentrum Jülich, Germany ; lecture notes Y1 - 2009 SN - 978-3-9810843-8-2 CY - Jülich ER - TY - BOOK A1 - Grotendorst, Johannes T1 - Quantum simulations of complex many body systems/<1> Y1 - 2002 SN - 3-00-009057-6 N1 - NIC series ; 10 ; John-von-Neumann-Institut für Computing PB - Forschungszentrum Jülich CY - Jülich ER - TY - BOOK A1 - Grotendorst, Johannes T1 - Quantum simulations of complex many-body systems: from theory to algorithms : winter school, 25 February - 1 March 2002, Rolduc Conference Centre, Kerkrade, the Netherlands ; poster presentations / ed. by Johannes Grotendorst Y1 - 2002 SN - 3-00-009058-4 N1 - NIC series ; 11 ; Winter school ; (2002.02.25-03.01 : ; Kerkrade) PB - NIC CY - Jülich ER - TY - BOOK A1 - Grotendorst, Johannes T1 - Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, Audio-Visual Lecture Notes / Grotendorst, Johannes [Ed.] Y1 - 2002 SN - 3-00-010000-8 N1 - NIC series ; 14 PB - NIC CY - Jülich ER -