Artikel – Institut für Chemische Reaktionstechnik, V-2

Inhaltsverzeichnis

1 2023
2 2021
3 2020
4 2019
5 2018
6 2017
7 2016
8 2015
9 2014
10 2013
11 2012
12 2011
13 2010
14 2009
15 2008
16 2007
17 2006
18 2005
19 2004
20 2003
21 2002
22 2001
23 2000
24 1999
25 1998
26 1997
27 1996
28 1995
29 1994
30 1993
31 1992
32 1981
33 1980
34 1979
35 1976
36 1975
37 1974

2023

222. S. Samrand, F. Keil et al.: Evolution paths from gray to turquoise hydrogen via catalytic steam methane reforming: Current challenges and future developments, Renewable and Sustainable Energy Reviews 183 (2023): 113392, https://doi.org/10.1016/j.rser.2023.113392

2021

221. J. Ekka, S. N. Upadhyay, F. Keil, S. Pakhira: Unveiling the role of 2D monolayer Mn-doped MoS₂ material: toward an efficient electrocatalyst for H₂ evolution reaction, Physical Chemistry Chemical Physics 24 (1): 265-280 (2022-01-07), doi: 10.1039/d1cp04344g
220. B.C. Bukowski, F. J. Keil, P. I. Ravikovitch, G. Sastre, R. Q. Snurr, M.-O. Coppens: Connecting theory and simulation with experiment for the study of diffusion in nanoporous solids. Adsorption (2021) 27:683-760; doi: 10.1007/s10450-021-00314-y
219. S. Arnifard, A. T. Bell, F. J. Keil, A. Heyden: Kinetic modeling of nitrous oxide decomposition on Fe-ZSM-5 in the presence of nitric oxide-based on parameters obtained from first-principles calculations, Catal. Sci. & Technol.; doi: 10.1039/d1cy00252j
218. S. Saeidi, S. Najari, V. Hessel, K. Wilson, F. J. Keil, P. Concepción, S. L. Suib, A. E. Rodrigues: Recent advances in CO2 hydrogenation to value-added products - Current challenges and future directions, Progress in Energy and Combustion Science 85 (2021), paper: 100905, doi: 10.1015/j.pecs.2021.10095

2020

217. D. Chaykin, C. Jansson, F. J. Keil, M. Lange, K. T. Ohlhus, S. M. Rump: Rigorous Lower Bounds for the Ground State Energy of Molecules by Employing Necessary N-Representability Conditions; J. Chem, Theory Comput. 16 (12) (2020), 7342-7356
216. S. Najari, S. Saeidi, G. Gróf, F. J. Keil, A. E. Rodrigues: Kinetic parameters estimation via dragonfly algorithm (DA) and comparison of cylindrical and spherical reactors performance for CO2 hydrogenation to hydrocarbons; Energy Conversion and Managment 226 (2020) paper: 113550; doi: 10.1016/j.enconman.2020.113550
215. D. F. Rivas, F. J. Keil et al.: Process intensification education contributes to sustainable development goals. Part 2, Education for Chemical Engineers 32 (2020), 15-24
214. D. F. Rivas, F. J. Keil et al.: Process intensification education contributes to sustainable development goals. Part 1, Education for Chemical Engineers 32 (2020), 1-14
213. X. Liu, Q. Zhang, G. Ye, J. Li, P. Li, X. Zhou, F. J. Keil: Deactivation and regeneration of Claus catalyst particles unraveled by pore network model, Chemical Engineering Science 211 (2020) 115303

2019

212. A. Argönül, F. Keil: Ethylene hydrogenation in pellets with different pore structures, measured in a one-sided single-pellet reactor, Int. J. Chem. React. Eng., doi:10.1515/ijcre-2018-0166
211. G.Ye, H. Wang, X. Zhou, F.J. Keil; M.-O. Coppens, W. Yuan: Optimizing Catalyst Pore Network Structure in the Presence of Deactivation by Cocking, AIChE J, doi:10.1002/aic.16687
210. X. Liu, H. Wang, G. Ye, X. Zhou, F.J. Keil: Enhanced performance of catalyst pelletes for methane dry reforming by engineering pore network structure, Chem. Eng. J. 373 (2019), 1389-1396, doi:10.1016/j.cej.2019.03.125
209. S. Bendt, Y. Dong, F.J. Keil: Diffusion of Water and Carbon Dioxide and Mixtures Thereof in Mg-MOF-74, J. Phys. Chem. C 123 (2019), 8212-8220, doi10.1021/acs.jpcc.8b08457

2018

208. F.J. Keil: Molecular Modelling for Reactor Design, Annu. Rev. Chem. Biomol. Eng. 9 (2018), 201-227

2017

207. F.J. Keil: Process Intensification; Reviews in Chemical Engineering. 32 (2017), 135-200, online: 19. Dez. 2017; doi: 10.1515/revce-2017-0085
206. M. Hovestadt, S. Bendt, S. S. Mondal, K. Behrens, F. Reif, M. Döpken, H.-J. Holdt, M. Hartmann, F. J. Keil: Experimental and Theoretical Analysis of the Influence of Different Linker Molecules in Imidazolate Frameworks Potsdam (IFP-n) on the Separation of Olefin–Paraffin Mixtures, Langmuir 33 (2017), 11170-11179

2016

205. M. Ajmal, G. Fieg, F. Keil: Analysis of process intensification in enzyme catalyzed reactions using ultrasound, Chem. Eng. & Processing 110 (2016), 106-113
204. S. Bendt, M. Hovestadt, U. Böhme, C. Paula, M. Döpken, M. Hartmann, F.J. Keil: Olefin/Paraffin separation potential of ZIF-9 and ZIF-71: A combined experimental and theoretical study, European Journal of Inorganic Chemistry (EurJIC), 2016 (2016), 4440-4449
203. B. Ma, X. Tong, C. Guo, X. Guo, X. Guo, F. J. Keil: Pyrite nanoparticles: An earth-abundant mineral catalyst for activation of molecular hydrogen and hydrogenation of nitroaromatics, RSC Adv. 6 (2016), 55220-55224
202. J.G. Pereira da Silva, H.A. Al-Qureshi, F. Keil, R. Janssen: A dynamic bifurcation criterion for thermal runaway during the flash sintering of ceramics, J. Eur. Ceram. Soc. 36 (2016), 1261-1267
201. Y. Dong, F.J. Keil, O. Korup, F. Rosowski, R. Horn: Effect of the catalyst pore structure of fixed-bed reactor performance of partial oxidation of n-butane: A simulation study, Chem. Eng. Sci. 142 (2016), 299-309

2015

200. D.C. Tranca, P.M. Zimmerman, J. Gomes, D. Lambrecht, F.J. Keil, M. Head-Gordon, A.T. Bell: Hexane Cracking on ZSM-5 and Faujasite Zeolites: a QM/MM/QCT study, J. Phys. Chem. C 119 (2015), 28836-28853
199. T. Titze, A. Lauerer, L. Heinke, C. Chmelik, N.E.R. Zimmermann, F.J. Keil, D. Ruthven, J. Kärger: Transport in Nanoporous Materials Including MOFs: The Applicability of Fick's Laws, Angew. Chemie Int. Ed. 54 (2015), 14580-14583
198. D. Tranca, F.J. Keil, I. Tranca, M. Calatayud, S. Dzwigaj, M. Trejda, F. Tielens: Methanol oxidation to formaldehyde on VSiBEA zeolite: A combined DFT/vdW/Transition Path Sampling and Experimental Study, J. Phys. Chem. C., 119 (2015), 13619-13631

2014

197. S. Jakobtorweihen, A. Chaides Zuniga, T. Ingram, T. Gerlach, F.J. Keil, I. Smirnova: Predicting solute partitioning in lipid bilayers: Free energies and partition coefficients from molecular dynamics and COSMOmic, J. Chem. Phys. 141 (2014), 045102-1/12
196. A.N. Rudenko, S. Bendt, F.J. Keil: Multiscale Modeling of Water in Mg-MOF-74: From Electronic Structure Calculations to Adsorption Isotherms, J. Phys. Chem. C 118 (2014), 16218-16227

2013

195. D. Tranca, F.J. Keil: Ab initio molecular dynamics studies of chemical reactions, J. Chem. Technol. Metall. 48 (2013), 437-444
194. A.N. Rudenko, F.J. Keil, M.I. Katsnelson, A.I. Lichtenstein: Exchange interactions and frustrated magnetism in single-side hydrogenated and fluorinated graphene, Phys. Rev. B 88 (2013), 081405(R)-1/4
193. S.A. Nikolaev, V.G. Mazurenko, A.N. Rudenko: Influence of magnetic order on phonon specra of multiferroic orthorhombic YMnO3, Solid State Commun. 164 (2013), 16-21
192. T. Ingram, S. Storm, L. Kloss, T. Mehling, S. Jakobtorweihen, I. Smirnova: Prediction of micelle/water and liposome/water partition coefficients based on molecular dynamics simulations, COSMO-RS, and COSMOmic, Langmuir 29 (2013), 3527-3537
191. N.E.R. Zimmermann, T. Zabel, F.J.Keil: Transport into nanosheets: Diffusion Equations Put to Test, J. Phys. Chem. C 117 (2013), 7384-7390
190. N. Hansen, F.J. Keil: Multiscale approaches for modeling hydrocarbon conversion reactions in zeolites, Chem. Ing. Techn. 85 (2013), 413-419
189. S. Jakobtorweihen, T. Ingram, I. Smirnova: Combination of COSMOmic and Molecular Dynamics Simulations for the Calculation of Membrane-Water Partition Coefficients, J. Comput. Chem., doi:10.1002/jcc.23262
188. F.J. Keil: Oxidation goes soft, Nature Chemistry 5 (2013), 91-92
187. F.J. Keil: Complexities in Modeling of Heterogeneous Catalytic Reactions, Comput. Math Appl. (CAMWA) 65 (2013), 1674-1697, doi:10.1016/j.camwa.2012.11.023
186. B. Kniazev, F.J. Keil: Verhalten von Blasen in Blasensäulen mit Bodenschwinger, Chem. Ing. Techn. 85 (2013), 299-302

2012

185. P.M. Zimmerman, D. Tranca, J. Gomes, D.S. Lambrecht, M. Head-Gordon, A.T. Bell: Ab Initio Simulations reveal that Reaction Dynamics strongly affect product selectivity of the cracking of alkanes over H-MFI, J. Am. Chem. Soc. 134 (2012) 19468-19476
184. D.C. Tranca, N. Hansen, J.A. Swisher, B. Smit, F.J. Keil: A combined density functional theory and Monte Carlo analysis of monomolecular cracking of light alkanes over H-ZSM-5, J. Phys. Chem. C 116 (2012), 23408-23417
183. J. Liang, G. Fieg, F.J. Keil, S. Jakobtorweihen: Adsorption of proteins onto ion-exchange chromatographic media: A molecular dynamics study, Ind. Eng. Chem. Res. 51 (2012), 16049-16058
182. N.E.R. Zimmermann, B. Smit, F.J. Keil: Predicting local transport coefficients at solid-gas interfaces, J. Phys. Chem. C, 116 (2012), 18878-18883
181. A.N. Rudenko, F.J. Keil, M.I. Katsnelson, A.I. Lichtenstein: Adsorption of cobalt on graphene: Electron correlation effects from a quantum chemical perspective, Phys. Rev. B 86 (2012), 075422-1/11
180. N.E.R. Zimmermann, S.P. Balaji, F.J. Keil: Surface Barriers of Hydrocarbon Transport Triggered by Ideal Zeolite Structures, J. Phys. Chem. C 116 (2012), 3677-3683
179. N. Hansen, F. J. Keil: Multiscale modeling of reaction and diffusion: From the molecular level to the reactor, Soft Mater. 10 (2012), 178-201, doi:10.1080/1539445X.2011.599708
178. F.J. Keil: Multiscale Modeling in Computational Heterogeneous Catalysis, Top. Curr. Chem. 307 (2012), 69-108

2011

177. F.J. Keil, N.E.R. Zimmermann: Transport Barriers as Triggered by the Idealized Microscopic Crystal Surface and the Role of the Evaluation Protocol of Diffusion Experiments, Diffusion-Fundamentals.org 16 (2011), 76
176. F.J. Keil: Modellierung von heterogen-katalysierten Reaktionen in porösen Medien, Chem. Ing. Tech. 83 (2011), 2188-2210
175. T. Brüggemann, F.J. Keil: Theoretical Investigation of the Mechanism of the Selective Catalytic Reduction of Nitrogen Oxide with Ammonia on the Fe-Form Zeolites, J. Phys. Chem. C 115 (2011), 23854-23870, doi.org/10.1021/jp206931z
174. F.J. Keil: Modeling Reactions in Porous Media in: O. Deutschmann (Ed.) Modeling and Simulation of Heterogeneous Catalytic Reactions from the Molecular Process to the Technical System, Wiley-VCH, p. 149-186 (2011)(book)
173. V.V. Mazurenko, S.N. Iskakov, M.V. Valentyuk, A.N. Rudenko, A.I. Lichtenstein: Orbital-selective conductance of Co adatom on the Pt(111) surface, Phys. Rev. B 84 (2011), 193407-1/5
172. K.U. Kholmatov, F.J. Keil: Monte Carlo simulations of phase equilibria of binary mixtures containing methane, ethane, n-pentane, nitrogen and oxygen comparison with experimental measurements and predictions of Peng-Robinson EOS and Perturbed-Chain SAFT, J. Univ. of Chem. Techn. & Metallurgy 46 (2011), 267-274
171. T.C. Brüggemann, D.G. Vlachos, F.J. Keil: Microkinetic modeling of th fast selective catalytic reduction of nitrogen oxide with ammonia on H-ZSM-5 based on first principles, J. Catal. 283 (2011), 178-191
170. A.N. Rudenko, F.J. Keil, M.I. Katsnelson, A.I. Lichtenstein: Local interfacial interactions between amorphous SiO2 and supported graphene, Phys. Rev. B 84 (2011), 085438-1/9
169. N.E.R. Zimmermann, M. Haranczyk, M. Sharma, B. Liu, B. Smit, F.J. Keil: Adsorption and Diffusion in Zeolites: The Pitfall of Isotopic Crystal Structures, Mol. Sim. online: http://dx.doi.org/10.1080/08927022.2011.562502
168. D.C. Tranca, F.J. Keil: First-principles investigation of the adsorption of 2,5 pyridine di-carboxidic acid onto the Cu(011) surface, J. Chem. Phys. 34 (2011), 104708-1/15
167. T. Brüggemann, F.J. Keil: Theoretical Investigation of the Mechanism of the Oxidation of Nitrogen Oxide on Iron-Form Zeolites in the Presence of Water, J. Phys. Chem. C 115 (2011), 2114-2133, doi.org/10.1021/jp1096458
166. A.N. Rudenko, F.J. Keil, M.I. Katsnelson, A.I. Lichtenstein: Graphene adhesion on mica: Role of surface morphology, Phys. Rev. B 83 (2011) 045409-1/6

2010

165. V.V. Mazurenko, S.N. Iskakov, A.N. Rudenko, V.I. Anisimov, A.I. Lichtenstein: Renormalized spectral function for Co adatom on the Pt(111) surface, Phys. Rev. B 82 (2010), 193403-1/4
164. N. Hansen, T. Kerber, J. Sauer, A.T. Bell, F.J. Keil: Quantum Chemical Modeling of Benzene Ethylation over H-ZSM-5 Approaching Chemical Accuracy: A Hybrid MP2:DFT Study, J. Amer. Chem. Soc. (JACS) 132 (2010), 11525-11538; doi10.1021/ja102261m
163. F.J. Keil: Temperature and Pore Size Effects on Diffusion in Single-Wall Carbon Nanotubes, J. of the University of Chem. Technology & Metallurgy 45 (2010), 161-168
162. A.N. Rudenko, F.J. Keil, M.I. Katsnelson, A.I. Lichtenstein: Adsorption of diatomic halogen molecules on graphene: A van der Walls density functional study, Phys. Rev. B 82 (2010), 035427-1/7
161. F.J. Keil: Modellierung von Adsorption, Diffusion und katalysierte Reaktionen in porösen Medien, Chem.-Ing.-Tech. 82 (2010), 881-890
160. T. Brüggemann, F.J. Keil, S. Balayi, M.-D. Przybylski: Theoretical Investigation of the Mechanism of the Selective Catalytic Reduction of Nitrogen Dioxide with Ammonia on H-form Zeolites and the Role of Nitric and Nitrous Acid as Intermediates, J. Phys. Chem. 114 (2010), 6567-6587
159. N. Hansen, R. Krishna, J.M. van Baten, A.T. Bell, F.J. Keil: Reactor simulation of benzene ethylation and ethane dehydrogenation catalyzed by ZSM-5: A multiscale approach, Chem. Eng. Sci. 65 (2010), 2472-2480
158. S.J. Swisher, N. Hansen, T. Maesen, F.J. Keil, B. Smit, A.T. Bell: Theoretical Simulation of n-Alkane Cracking on Zeolites, J. Phys. Chem. C 114 (2010), 10229-10239
157. N.E.R. Zimmermann, B. Smit, F.J. Keil: On the Effects of the External Surface on the Equilibrium Transport in Zeolite Crystals, J. Phys. Chem. C 114 (2010), 300-310
156. T. Nanok, S. Vasenkov, F.J. Keil, S. Fritzsche: Molecular Dynamics simulation of the concentration dependence of the self-diffusivity of methanol in NaX zeolite, Microporous and Mesoporous Mater. 29 (2010), 176-181

2009

155. T. Brüggemann, F.J. Keil: Theoretical Investigation of the Mechanism of the Selective Catalytic Oxidation of Ammonia on H-form Zeolites, J. Phys. Chem. C, 113 (2009), 13860-13876
154. C. Lazo, F.J. Keil: Thermodynamics from first-principles; Phase diagram of oxygen adsorbed on Ni(111) and thermodynamic properties, Phys. Rev. B 79 (2009), 245418-1/18
153. S. Jakobtorweihen, F.J. Keil: Adsorption of alkanes, alkenes, and their mixtures in single-walled carbon nanotubes and bundles, Mol. Sim. 35 (2009), 90-99
152. N. Hansen, R. Krishna, J.M. van Baten, A.T. Bell, F.J. Keil: Analysis of diffusion limitation in the alkylation of benzene over H-ZSM-5 by combining quantum chemical calculations, molecular simulations, and continuum approach, J. Phys. Chem. C 113 (2009), 235-246
151. F.J. Keil: Molecular Simulation of Adsorption in Zeolites and Carbon Nanotubes (in: L. J. Dunne, G. Manos (Eds.): Adsorption and Phase Behaviour in Nanochannes and Nanotubes), Springer Verlag (Heidelberg) 2009, p. 9-40

2008

150. A. Argönül, F.J. Keil: An Alternative Procedure for Modeling of Knudsen Flow and Surface Diffusion, Periodica Polytechnica, Chemical Engineering, 52/2 (2008), 37-55
149. T. Brüggemann, F.J. Keil: Theoretical Investigation of the Mechanism of the Selective Catalytic Reduction of Nitric Oxide with Ammonia on H-form Zeolites, J. Phys. Chem. C 112 (2008), 17378-17387
148. D. Khashimova, F.J. Keil, K. Kholmatov: Alkanes in Zeolites - Molecular Simulations, Empirical Isotherms, Mixtures, J. Univ. Chem. Technol. & Metallurgy 43 (2008), 335-344
147. N. Hansen, T. Brüggemann, A.T. Bell, F.J. Keil: Theoretical investigation of benzene alkylation with ethylene over H-ZSM-5, J. Phys. Chem. C 112 (2008), 15402-15411
146. F.J.Keil: Simulation of Adsorption and Phase Transitions of Gases on Metal Surfaces, J. Univ. Chem. Technology & Metallurgy 43 (2008), 19-28

2007

145. C. Jansson, C. Chaykin, C. Keil: Rigorous error bounds for the optimal value in semidefinite programming, SiAM J. Numer. Anal. 46 (2007), 180-200
144. K. Wilke, K. Wick, F.J. Keil, K.-P. Wittern, R. Wepf, S.S. Biel: A strategy for correlative microscopy of large skin samples towards a holistic view of axially skin complexity, Experimental Dermatology 17 (2007), 73-80
143. I. Michinev, F.J. Keil, S. Stoyanov: Some New Heuristic Algorithms for Global Optimization, J. Univ. of Chem. Technol. & Metallurgy 42 (2007), 399-406
142. A. Argönül, L. Argönül, F.J. Keil: The inconsistency in modeling surface diffusion with adsorption equilibrium, J. University of Chemical Technology & Metallurgy, 42 (2007), 181-186
141. N. Hansen, F.A.B. Agbor, F.J. Keil: New force fields for nitrous oxide and oxygen and their application to phase equilibria simulations, Fluid Phase Equil. 259 (2007), 180-188 *)
140. N.E.R. Zimmermann, S. Jakobtorweihen, E. Beerdsen, B. Smit, F.J. Keil: In-depth study of the influence of host-framework flexibility on the diffusion of small gas molecules in one-dimensional zeolitic pore systems, J. Phys. Chem. C 111 (2007), 17370-17381
139. S. Jakobtorweihen, C.P. Lowe, F.J. Keil, B. Smit: Diffusion of Chain Molecules and Mixtures in Carbon Nanotubes: The Effect of Host Lattice Flexibility and Theorey of Diffusion in the Knudsen Regime, J. Chem. Phys. 127 (2007), 024904-1/11
138. N. Hansen, A. Heyden, A.T. Bell, F.J. Keil: Microkinetic modelling of nitrous oxide decomposition on binuclear oxygen bridged iron sites in Fe-ZSM-5, J. Catal. 248 (2007), 213-225
137. F.J. Keil, S. Stoyanov, S.Y. Yordanov: Improved Heuristic Rules for the Price Algorithm of Global Optimization, : Appl. Comput. Sci. 15 (2007), 63-82
136. F.J. Keil: Modelling of Process Intensification (Ed.) (Book), VCH (2007)
135. N. Hansen, A. Heyden, A.T. Bell, F.J. Keil: A reaction mechanism for the nitrous oxide decomposition on binuclear oxygen bridged iron sites in Fe-ZSM-5, J. Phys. Chem. C, 111 (2007), 2092-2101

) corrigendum: J. Phys. Chem. C 114 (2010), 15546

2006

134. S. Jakobtorweihen, N. Hansen, F.J. Keil: Combining Reactive and Configurational-Bias Monte Carlo: Confinement Influence on the Propene Metathesis Reaction System in Various Zeolites, J. Phys. Chem. 125 (2006), 224709-1/9
133. S. Jakobtorweihen, F.J. Keil, B. Smit: Temperature and size effects on diffusion in carbon nanotubes, J.Phys. Chem. B, 110 (2006), 16332-16336
132. A. Heyden, N. Hansen, A.T. Bell, F.J. Keil: Nitrous oxide decomposition over Fe-ZSM-5 in the presence of nitric oxide: A comprehensive DFT study, J. Phys. Chem. B, 110 (2006), 17096-17114
131. A. Heyden, F.J. Keil (und 66 weitere Autoren): Advances in methods and algorithms in a modern quantum chemistry program package, PhysChemChemPhys (PCCP), 8 (2006), 3172-3191
130. S. Jakobtorweihen, C.P. Lowe, F.J. Keil, B. Smit: A Novel Algorithm to Model the Influence of Host Lattice Flexibility in Molecular Dynamics Simulations - Loading Dependence of Self-Diffusion in Carbon Nanotubes, J. Chem. Phys., 124 (2006), 154706
129. K. Wilke, R. Wepf, F.J. Keil, K.-P. Wittern, S.S. Biel: Are sweat glands an alternate penetration pathway? Understanding the morphological complexity of the axillary sweat gland apparatus, Skin Pharmacology and Physiology, 19 (2006), 38-49

2005

128. F.J. Keil, U. Flügge: High Performance Catalytic Tubular Membrane Reactors Owing to Forced Convective Flow Operations, Hung. J. Ind. Chem., 33 (2005), 31-42
127. S. Jakobtorweihen, M.G. Verbeek, C.P. Lowe, F.J. Keil, B. Smit: Understanding the loading dependency of self-diffusion in carbon nanotubes, Phys. Rev. Lett., 95 (2005), 44501-1/4
126. A. Heyden, A.T. Bell, F.J. Keil: Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partioned rational function optimization method, J. Chem. Phys., 123 (2005), 224101-1/14
125. A. Heyden, A. Bell, F.J. Keil: Kinetic modeling of nitrous oxide decomposition on Fe-ZSM-5 based on parameters obtained from first-prinicples calculations, J. Catal., 233 (2005), 26-35
124. N. Hansen, S. Jakobtorweihen, F.J. Keil: Reactive Monte Carlo and GCMC simulations of the propene metathesis reaction, J. Chem. Phys. 122 (2005), 164705-1/11
123. M. Kolkowski, F.J. Keil, C. Liebner, D. Wolf, M. Baerns: The temperature scanning plug flow reactor (TSPFR) applied to complex reactions - Oxidative dehydrogenation of propane as an example, Chem. Eng. J., 108 (2005), 219-226
122. S. Jakobtorweihen, N. Hansen, F.J. Keil: Molecular simulation of alkene adsorption in zeolites, Mol. Phys., 103 (2005), 471-489
121. A. Heyden, B. Peters, A.T. Bell, F.J. Keil: A comprehensive DFT study of Nitrous Oxide Decomposition over Fe-ZSMN-5, J. Phys. Chem. B, 109 (2005), 1857-1873

2004

120. D. Fritsch, I. Randjelovic, F. Keil: Application of a forced-flow catalytic membrane reactor for the dimerisation of isobutane, Catalysis Today, 98 (2004), 295-308;116. F.J. Keil, M.-O. Coppens; Dynamic Monte Carlo Simulations of Diffusion and Reaction in Zeolites, in: C.R.A. Catlow, R.A. van Santen, B. Smit (Eds.): Computer Modelling of Microporous and Mesoporous Materials, Academic Press, 2004, pp. 109-127
119. B. Peters, A. Heyden, A.T. Bell, A. Chakraborty: A growing string method for determining transitions states: Comparison to the nudged elastic band and string methods, J. Chem. Phys., 120 (2004), 7877-7886
118. F.J. Keil: Molecular Modelling in Chemical Engineering, J. of the Univ. of Chem. Techn. and Metallurgy Sofia, 39 (2004), 245-262
117. F.J. Keil: Catalytic Reactions and Reactors, Chem. Eng. Sci., 59 (2004), 5473-5478

2003

115. V. Kasche, M. de Boer, C. Lazo, M. Gad: Direct observation of intraparticle equilibration and the rate-limiting step in adsorption of proteins in chromatographic adsorbents with confocal laser scanning microscopy, J. Chromatography B, 790 (2003), 115-129
114. X.-Y. Guo, F.J. Keil: Monte Carlo simulation of first-order diffusion - limited reaction with three-dimensional porous pellets, Chin. J. Chem. Eng. 11 (2003), 472-476
113. M. Kolkowski, J. Malachowski, F.J. Keil, C. Liebner, D. Wolf, M. Baerns: Influences of heat transport on the determination of reaction rates using the temperature scanning plug flow reactor, Chem. Eng. Sci. 58 (2003), 4903-4909
112. C. Liebner, D. Wolf, M. Baerns, M. Kolkowski, F. Keil: A High-Speed Method for obtaining kinetic data for exothermic or endothermic catalytic reactions under non-isothermal conditions illustrated for the ammonia synthesis, Appl. Catal. A, 240 (2003), 95-110
111. A. Beckmann, F.J. Keil: Increasing Yield and Operating Time of SLP-Catalyst Processes by Flow Reversal and Instationary Operation, Chem. Eng. Sci. 58 (2003), 841-847
110. T. Düren, S. Jakobtorweihen, F.J. Keil, N.A. Seaton: Grand canonical molecular dynamics simulations of transport in geometrically heterogeneous pores, Phys. Chem. Chem. Phys. 5 (2003), 369-375

2002

109. T. Düren, F.J. Keil, N.A. Seaton: Molecular Simulation of adsorption and transport diffusion of model fluids in carbon nanotubes, Molecular Physics 100 (2002), 3741-3751;102. J.-H. Yun, T. Düren, F.J. Keil, N.A. Seaton; Adsorption of methane, ethane and their binary mixtures on MCM-41: an experimental evaluation of methods for the prediction of adsorption equilibrium, Langmuir, 18 (2002), 2693-2701
108. K.M. Swamy, F.J. Keil: Fine bubble generation in a column reactor by placement of a diaphragm across a low frequency sound field, Hung. J. Ind. Chem., 30 (2002), 77-79
107. F.J. Keil, K. Mandel: Parallelization of Iterative Dynamic Programming, (IDP), in R. Luus (Ed.) Recent developments in optimization optimal control, Research Signpost, Trivandrum, pp. 232-334 (2002)
106. K.M. Swamy, F.J. Keil: Ultrasonic power measurements in the milliwatt region by the radiation force float method, Ultrasonics, Sonochem., 9 (2002), 305-310
105. J.-H. Yun, T. Düren, N.A. Seaton: Adsorption Equilibrium of CH4-C2H6 Mixtures in Mesoporous Solids: Experiments and Monte Carlo Simulation, Fundamentals of Adsorption, 7 (2002), 185-192
104. T. Düren, F.J. Keil, N.A. Seaton: Dual-control-volume grand canonical dynamics simulation of transport diffusion of binary mixtures, Fundamentals of Adsorption, 7 (2002), 442-449
103. A. Heyden, T. Düren, F.J. Keil: Study of Molecular Shape and Non-Ideality Effects on Mixture Adsorption Isotherms of Small Molecules in Carbon Nanotubes: A Monte Carlo Simulation Study, Chem. Eng. Sci. 57 (2002), 2439-2448

2001

101. A. Heyden, T. Düren, M. Kolkowski, F.J. Keil: Design of a Pressure Swing Adsorption Module based on Carbon Nanotubes as Adsorbent – A Molecular Modeling Approach, Hung. J. Ind. Chem. 29 (2001), 95-104
100. J. Wood, L.F. Gladden, F.J. Keil: Modelling diffusion and reaction accompanied by capillary condensation using three-dimensional pore networks. 2. Dusty-Gas Model and General Reaction Kinetics, Chem. Eng. Sci. . 57 (2002), 3047-3059
99. T. Düren, F.J. Keil, N.A. Seaton: Composition-dependent transport diffusion coefficients of CH4/CF4 mixtures in carbon nanotubes by non-equilibrium molecular dynamics simulations, Chem. Eng. Sci. 57 (2002), 1343-1354
98. E.S. Patmar, B.V. Alexeev, N.I. Koltsov, F.J. Keil: Estimation of the Number of Steady-States of One-Route Catalytic Reactions, Hung. J. Ind. Chem. 29 (2001), 87-90
97. B.V. Alexeev, N.I. Koltsov, F.J. Keil: Computer Construction of Chemical Reaction Systems, Hung. J. Ind. Chem. 29 (2001), 81-86
96. N.I. Koltsov, F.J. Keil: Multiplicity of Steady-States and the Shapes of its Exhibiting in Catalytic Reaction Kinetics, Hung. J. Ind. Chem. 29 (2001), 27-34
95. T. Düren, F.J. Keil: Molecular Modeling of Adsorption in Carbon Nanotubes, Chem. Eng. Technol. 24 (2001), 698-702
94. F.J. Keil: Development of microkinetic expressions by instationary methods, Stud. Surf. Sci. Catal. 133 (2001), 41-55
93. A. Garayhi, F.J. Keil: Modeling of Microkinetics in Heterogeneous Catalysis by Means of Frequency Response Techniques, Chem. Eng. J. 82 (2001), 329-346
92. A. Garayhi, F.J. Keil: Determination of Kinetic Expressions from the Frequency Response of a Catalytic Reactor - Theoretical and Experimental Investigations, Chem. Eng. Sci. 56 (2001), 1317-1325
91. F. Fergg, F.J. Keil: Diffusion and reactions of multicomponent electrolytes in poly(vinyl alcohol)-hydrogels - Modeling and experiment, Chem. Eng. Sci. 56 (2001), 1305 -1315
90. F. Fergg, F.J. Keil, H. Quader: Investigations of the Microscopic Structure of Poly(vinyl alcohol) Hydrogels by Confocal-Laser-Scanning-Microscopy. Colloid & Polym. Sci. 279 (2001), 61-67

2000

89. I. Michinev, S. Stoyanov, F.J. Keil: Investigation and Modification of the Luus-Jaakola Global Optimization Algorithm, Hung. J. Ind. Chem. 28 (2000), 231-239
88. R. Krishna, M.I. Urseanu, J. Ellenberger, F.J. Keil: Utilisation of bubble resonance phenomena to improve gas-liquid contacting, Naturwisschenschaften 87 (2000), 455-459
87. K. Poplawski, J. Lichtenberger, F.J. Keil, K. Schnitzlein, M.D. Amiridis: Catalytic Oxidation of 1,2-Cichlorobenzene over Type Perovskites, Catalysis Today 69 (2000), 329-336
86. T. Düren, F.J. Keil: Molekulare Simulation von Adsorptionsvorgängen in Kohlenstoff-Nanoröhrchen, Chem.-Ing.-Tech. 72 (2000), 833-837
85. F. Keil, R. Krishna, M.-O. Coppens: Modeling of diffusion in zeolites, Rev. Chem. Eng. 16 (2000), 71-197
84. X.-Y. Guo, F.J. Keil: Kinetics of N2O catalytic decomposition over three-dimensional fractals, Chem. Phys. Letters 330 (2000), 410-416
83. A.R. Garayhi, F.J. Keil: Meßmethoden zur Untersuchung von chemischen Kinetiken unter instationären Bedingungen, Chem. Technik (Leipzig) 52 (2000), 80-89

1999

82. F. Hartig, K. Mandel, F.J. Keil: Parallelization of Iterative Dynamic Programming, Periodica Polytechnica Chem. Eng. 43 (1999), 3-16
81. F. Keil: Diffusion und Chemische Reaktion, Springer Verlag (Heidelberg) 1999, ISBN: 3-540-66067-4
80. X.-Y. Guo, F.J. Keil: Monte Carlo simulation of diffusion within three-dimensional pores with irregular walls. Scientific Computing in Chemical Engineering II (SCCE II), Springer, Heidelberg, 1999, S. 82-89
79. A. Garayhi, F.J. Keil: Simulation of the non-stationary behaviour of fixed-bed reactors for the deter-mination of kinetic expressions in consideration of inhomogeneous concentration profiles inside the catalyst pellets. Scientific Computing in Chemical Engineering II (SCCE II), Springer, Heidelberg, 1999, S. 231-238
78. S. Dähnke, F.J. Keil: Modeling of pressure fields in various environments including damping effects and change of wave velocity due to the emergence of cavitation bubbles. Scientific Computing in Chemical Engineering II (SCCE II), Springer, Heidelberg, 1999, S. 208-216
77. F.J. Keil, W. Mackens, H. Voß, J. Werther (Eds.): Scientific Computing in Chemical Engineering II (2 Vols.), Springer, Heidelberg (1999)
76. F.J. Keil, K.M. Swamy: Reactors for sonochemical Engineering - Present Status, Rev. Chem. Eng. 15 (1999) 85-155
75. F.J. Keil: Diffusion and Reaction in Porous Networks; Catalysis Today, 53 (1999), S. 245-258
74. S. Dähnke, K.M. Swamy, F.J. Keil: A comparative study on the modeling of sound pressure field distributions in a sonoreactor with experimental investigation. Ultrasonics Sonochemistry 6 (1999), 221-226
73. S. Dähnke, K.M. Swamy, F.J. Keil: Modeling of three-dimensional pressure fields in sonochemical reactors with an inhomogeneous density distribution of cavitation bubbles – comparison of theoretical and experimental results. Ultrasonics Sonochemistry 6 (1999) 31-41
72. A.R. Garayhi, F.J. Keil: Simulation des instationären Verhaltens von Festbettreaktoren zur Bestimmung kinetischer Gleichungen. Chem.-Ing-Tech. 71 (1999) 230-233
71. A.R. Garayhi, F.J. Keil: Simulation of the Non-Stationary Behaviour of Packed-Bed Reactors for the Determination of Kinetic Expressions in Consideration of an Inhomogeneous Concentration Profile in the Catalyst Pellets. Chem. Eng. Technol. 22 (1999) 417-420
70. F. Keil: Review; Methanol-To-Hydrocarbons: Process technology. Microporous and Mesoporous Materials 29 (1999) 49-66
69. C. Rieckmann, Frerich J. Keil: Simulation and Experiment of Multicomponent Diffusion and Reaction in Three-Dimensional Networks. Chem. Eng. Sci. 54 (1999) 3485-3493
68. S.W. Dähnke, Frerich J. Keil: Modeling of Linear Pressure Fields in Sonochemical Reactors of various Shapes considering an inhomogeneous Density Distribution of Cavitation Bubbles. Chem. Eng. Sci. 54 (1999) 2865-2872
67. F.J. Keil, J. Hinderer, A.R. Garayhi: Diffusion and Reaction in ZSM-5 and Composite Catalysts - A Monte-Carlo Approach Applied to the Methanol-To-Olefin Synthesis, Catalysis Today 50 (1999) 637-650

1998

66. S. Dähnke, F. Keil: Modeling of sound fields in liquids with an inhomogeneous distribution of cavitation bubbles as a basis for design of sonochemical reactors. Chem. Eng. Technol. 21 (1998) 873-877
65. V.V. Kafarov, V.N. Pisarenko, C.G. Dallos, F. Keil, B. Mayorga, M. Nunez: New Method for Computer Aided Analysis of Steady-State Multiplicity of Catalytic Processes. Computers Chem. Eng. 22 (1998) 659-662
64. V.V. Kafarov, V.N. Pisarenko, C.G. Dallos, F. Keil, L.A. Duarte: Computer Aided Method for construction of Kinetic Models of Chemical Reactions, Based on Application of Chebyshev-Hermite Polynomials. Computers Chem. Eng. 22 (1998) 663-666
63. F. Fergg, Frerich J. Keil: Molecular Dynamics Calculations and Monte Carlo simulation of Diffusivities in Aqueous Systems - Application to Nitrate Reduction on Bimetal Catalyst immobilized in Poly(vinyl alcohol)-Hydrogel. Computers Chem. Eng. 22 (1998) S611-S614
62. S. Dähnke, F.J. Keil: Modeling of Three-Dimensional Linear Pressure in Sonochemical Reactors with Homogeneous and Inhomogeneous Density Distributions of Cavitation Bubbles. Ind. Eng. Chem. Res. 37 (1998) 848-864
61. S. Dähnke, F.J. Keil: Modellierung von Schallfeldern in inhomogenen Kavitationsblasenfeldern als Grundlage zur Auslegung von sonochemischen Reaktoren, Chem.-Ing.-Tech. 70 (1998) 1300-1303
60. A.R. Garayhi, U. Flügge-Hamann, F.J. Keil: Modeling of Catalytic Membrane Reactors Operated with Liquids under Instationary Conditions. Chem. Eng. Technol. 21 (1998) 21-25
59. A.R. Garayhi, U. Flügge-Hamann, F.J. Keil: Modellierung von instationär betriebenen Membran-reaktoren mit katalytisch aktiven Membranen für den Betrieb mit Flüssigkeiten. Chem.-Ing-Tech. 70 (1998) 123-127

1997

58. J. Theis, D. Fritsch, F. Keil: Catalysis with Non-Porous membranes Loaded with Nanoscale Metallic Clusters. Proceedings of the ESF Network Catalytic Membrane Reactors, Applications and Future Possibilities of Catalytic Membrane Reactors, Turnhout, Oct. 16-17, 1997 (Belgium), 35-40
57. U. Flügge-Hamann, F. J. Keil: Development of catalytic membranes and studies of using them in a catalytic membrane reactor demonstrated by the example of H2O2-catalysis. Proceedings of the ESF Network Catalytic Membrane Reactors, Applications and Future Possibilities of Catalytic Membrane Reactors, Turnhout, Oct. 16-17, 1997 (Belgium), 85-88
56. A.R. Garayhi, F.J. Keil: Eine Laboranlage zur Untersuchung instationärer Vorgänge bei variablen Betriebszuständen. Preprints 3. Merseburger Fachtagung. Automatisierung, Meßmethoden und Experimente in der chemischen Reaktionstechnik. Merseburg, 6.-7. Nov. 1997, 177-184
55. C. Rieckmann, F.J. Keil: Multicomponent Diffusion and Reaction in Three-Dimensional Networks - Theoretical and Experimental results for General Kinetics. Proceedings of „The First European Congress on Chemical Engineering“ (ECCE 1), Florence, 4.-7. Mai 1997, 49-52
54. F.J. Keil, J. Hinderer, A.R. Garayhi: Diffusion and Reaction in ZSM-5 and Composite Catalysts - Methanol-To-Olefins. Preprints of the Symposium „Advances and Applications of Computational Chemical Modeling to Heterogeneous Catalysis“, Division of Petroleum Chemistry, American Chem. Soc. Meeting, San Francisco, April 13-17, 1997, Vol. 42 (1), pp. 84-86
53. A.R. Garayhi, F.J. Keil: Multicomponent Diffusion and Reaction in Composite Catalysts - A Monte-Carlo and Dusty-Gas-Model Approach Applied to the Methanol-To-Olefin Synthesis in Zeolites, Periodica Polytechnica, Ser. Chem. Eng. 41 (1997) 57-72
52. F. Fergg, F J. Keil: Modeling of Diffusion and Reaction Phenomena: Nitrate Reduction on a Bimetal Catalyst immobilized in Poly(Vinyl Alcohol)-Hydrogel, Hung. J. Ind. Chem. 25 (1997) 147-152
51. C. Rieckmann, T. Düren, F. J. Keil: Interaction of Kinetics and Geometric Structure of Pore Networks in Catalyst Supports - A Percolation Theoretical Approach to Hydrodemetallation, Hung. J. Ind. Chem. 25 (1997) 137-145
50. A.R. Garayhi, F.J. Keil: Modellierung von Reaktionen mit Volumenänderung in Komposit-Katalysatorpellets am Beispiel der MTO-Synthese in ZSM-5 Zeolithkatalysatoren, Chem-Ing.-Techn. 69(1997) 980-984
49. C. Rieckmann, F.J. Keil: Multicomponent Diffusion and Reaction in Three-Dimensional Networks - General Kinetics, Ind. Eng. Chem. Res. 36 (1997) 3275-3281
48. F.J. Keil, S. Dähnke: Numerical Calculation of Scale-Up Effects of Pressure Fields in Sonochemical Reactors - Homogeneous Phase, Hung. J. Ind. Chem. 25 (1997) 71-80
47. F.J. Keil, S. Dähnke: Numerical Calculation of Pressure Fields in Sonochemical Reactors, Linear Effects in homogeneous phase, Periodica Polytechnica Ser.Chem. Eng. 41 (1997) 41-55

1996

46. F.J. Keil: Multicomponent Diffusion and Reaction in Microporous Materials, Invited Keynote Lecture, CHISA, Prag, 25.-30. Aug. 1996 (Proceedings) 225-231
45. F.J. Keil, S. Stoyanov, E. Chunova: Optimization of a Ferrite Production By Fuzzy Iterative Dynamic Programming , Hung. J. Ind. Chem. 24 (1996) 309-314
44. C. Rieckmann, F.J. Keil: Diffusion and Reaction in Three-dimensional Networks - General Kinetics, Hung. J. Ind. Chem. 24 (1996) 295-301
43. F.J. Keil: Optimierung verfahrenstechnischer Prozesse, Chem.-Ing.-Techn. 68 (1996) 639-650
42. F. Keil, S. Dähnke: Numerische Berechnung der Druckfelder in sonochemischen Reaktoren, Chem.-Ing. Techn. 68 (1996) 419-422
41. C. Rieckmann, F. Keil: Optimization of the Pore Structure of Catalyst supports; in: F. Keil, W. Mackens, H. Voß, J. Werther (Eds.): Scientific Computing in Chemical Engineering, Springer Verlag (Heidelberg) (1996) pp. 198-204
40 F. Keil: Application of Numerical Methods in Chemical Process Engineering in: F. Keil, W. Mackens, H. Voß, J. Werther (Eds.): Scientific Computing in Chemical Engineering, Springer Verlag (Heidelberg) (1996) pp. 92-110
39. F.J. Keil: Modeling of Phenomena Within Catalyst Particles; Chem. Eng. Sci. 51 (1996) 1543-1567
38. J. Hinderer, F.J. Keil: Three-Dimensional Monte Carlo Calculations of Diffusion and Reaction Phenomena in Zeolites; Chem. Eng. Sci. 51 (1996) 2667-2672
37. F. Hartig, F.J. Keil, V.V. Kafarov: Optimization of Complex Reactions by Mixed-Integer Iterative Dynamic Programming (MIDP); Theoret. Found. Chem. Eng. 30 (1996) 50-60

1995

36. J. Hinderer, F.J. Keil: Diffusion and Reaction in Composite Catalysts; Hung. J. Ind. Chem. 23 (1995) 207-213
35. F. Keil, S. Stoyanov, E. Chunova: Fuzzy Models in Process Optimal Control; Hung. J. Ind. Chem. 23 (1995) 201-206
34. R. Luus, X. Zhang, F. Hartig, F.J. Keil: Use od Piecewise Linear Continuous Optimal Control for Time-Delay Systems; Ind. Eng. Chem. Res. 34 (1995) 4136-4139
33. F. Hartig, F.J. Keil, R. Luus: Comparison of Optimization Methods for a Fed-Batch Reactor; Hung. J. Ind. Chem. 23 (1995) 141-148
32. R. Luus, F. Hartig, F.J. Keil: Optimal Drug Scheduling of Cancer Chemotherapy by Direct Search Optimization, Hung. J. Ind. Chem. 23 (1995) 55-58
31. F. Keil, E. Chunova, S. Stoyanov: Global Optimization Using Iterative Dynamic Programming; Proc. of the workshop System-Modelling-Control, Zakopane, Vol. 1 (1995) 405-410 (ISBN 83-902115-2-1)

1994

30. A. Bartsch: Beschleunigung des Stoffaustausches von Gas-Flüssigkeits-Reaktionen durch Schallwellen am Beispiel der Fetthärtung, Z. f. Naturforschung 50a (1994) 228-234
29. R. Luus, F. Hartig, F.J. Keil: Optimal Drug Scheduling of Cancer Chemotherapy, Periodica Polytechnica Ser. Chem. Eng. Vol. 38 (1994) 105-109
28. F.J. Keil, H.-P. Detering, A. Klein: Modeling of Supported-Liquid-Phase Catalysts by Percolation Theory, Periodica Polytechnica Ser. Chem. Eng. Vol. 38 (1994) 99-103
27. J. Hinderer, F.J. Keil: Monte Carlo Calculation: Diffusion in Zeolites; Periodica Polytechnica Ser. Chem. Eng. Vol. 38 (1994) 75-80
26. F. Hartig, F.J. Keil: Global Optimization of Quench Reactors by Iterative Dynamic Programming; Hung. J. Ind. Chem. 22 (1994) 233-238
25. H. Schönfelder, J. Hinderer, J. Werther, F.J. Keil: Olefinsynthese aus Methanol (MTO) im Reaktor mit Zirkulierender Wirbelschicht; Chem.-Ing.-Tech. 66 (1994) 960-963
24. H. Schönfelder, J. Werther, J. Hinderer, F.J. Keil: A Multi-Stage model for the Circulating Fluidized Bed Reactor; AIChE Sympos. Series Vol. 90 (1994) 92-104
23. F.J. Keil, C. Rieckmann: Optimization of Three-Dimensional Catalyst Pore Structures; Chem. Eng. Sci. 49 (1994) 4811-4822
22. H. Schönfelder, J. Hinderer, J. Werther, F.J. Keil: Methanol To Olefins - Prediction of the Performance of a Circulating Fluidized-Bed Reactor on the Basis of Kinetic Experiments in a Fixed-Bed Reactor; Chem. Eng. Sci. 49 (1994) 5377-5390
21. F.J. Keil, D. Schreiber: Rekonstruktion der Porenradienverteilung von porösen Materialien aus Diffusionsmessungen, Chem.-Ing.-Tech. 66 (1994) 201-203
20. F. Keil: Diffusion und chemische Reaktion in der Gas/Feststoff-Katalyse - eine Übersicht, Teil IIb: Porenstrukturen; Chemische Technik 46 (1994) 7-15

1993

19. F. Keil, C. Rieckmann: Optimization of Catalyst Pore Structures; Hung. J. Ind. Chem. 21 (1993) 277-286
18. F. Keil: Diffusion und chemische Reaktion in der Gas/Feststoff-Katalyse - Eine Übersicht, Teil IIa: Porenstrukturen; Einfache Porenmodelle; Chemische Technik 45 (1993) 437-447
17. F. Keil: Diffusion und chemische Reaktion in der Gas/Feststoff-Katalyse - Eine Übersicht; Chemische Technik 45 (1993) 67-77
16. F. Hartig, F.J. Keil: A Modified Algorithm of Iterative Dynamic Programming; Hung. J. Ind. Chem. 21 (1993) 101-108
15. F. Hartig, F.J. Keil: Large-Scale Spherical Fixed Bed Reactors: Modeling and Optimization; Ind. Eng. Chem. Res. 32 (1993) 424-437
14. J. Dittrich, F.J. Keil, R. Luus: A Mathematical Model of Dehydroisomerization of Methyl-cyclopentane Using a Bifunctional Catalyst Blend; Chem. Eng. Technol. 16 (1993) 191-199

1992

13. F. Keil: Diffusion und chemische Reaktion; Chemische Technik 44 (1992) 357-363
12. F.J. Keil, C. Segschneider, A. Bartsch: Distribution of Pore Radii in Supported-Liquid-Phase-Catalysts (SLPC) by Diffusion Measurements; Proc. 42nd Can. Chem. Eng. Conf., Toronto, Oct. 18-21 (1992) 203-20
11. F. Hartig, F.J. Keil: Iterative Dynamic Programming in Diffusion and Reaction Problems; Proc. 42nd Can. Chem. Eng. Conf., Toronto, Oct. 18-21 (1992) 83-84
10. R. Luus, J. Dietrich, F.J. Keil: Multiplicity of Solutions in the Optimization of a Bifunctional Catalyst Blend in a Tubular Reactor; Can. J. Chem. Eng. 70 (1992) 780-785
9. F. Hartig, F. Keil: Optimierung einer Kaskade von Festbettreaktoren mit dem Verfahren der iterativen dynamischen Programmierung; Chem.-Ing.-Tech. 64 (1992) 300-301

1981

8. K.-K. Neumann, F. Keil: Thermodynamische Berechnungen zu Kohlevergasungsprozessen, Brennst.-Wärme-Kraft 33 (1981), 22-25

1980

7. K.-K. Neumann, F. Keil, E. Nitschke: Zur Thermodynamik der Kohlevergasung mit verschiedenen Vergasungsmitteln, Chem.-Ing.-Tech. 52 (1980), 908-909

1979

6. F. Keil, R. Ahlrichs: Magnetic properties of LiH, HF, and PH3 in its C3v and D3h structure, J. Chem. Phys. 71 (1979), 2671-2675

1976

5. F. Keil, R. Ahlrichs: Theoretical Study of SN2 Reactions. Ab Initio Computations on HF and Cl Level, J. Am. Chem. Soc. 98 (1976), 4787-4793

1975

4. R. Ahlrichs, F. Keil, H. Lischka, W. Kutzelnigg, V. Staemmler: PNO-Cl (pair natural-orbital configuration interaction) and CEPA-PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. III. The molecules MgH2, AlH3, SiH4, PH3 (planar and pyramidal), H2S, HCl, and the Ar atom, J. Chem. Phys. 63 (1975), 455-463
3. F. Keil, R. Ahlrichs: Theoretical study of the molecular ions SiH5 and SiH3, Chem. Phys. 8 (1975), 384-390
2. F. Keil, W. Kutzelnigg: The Chemical Bond in Phosphoranes. Comparative ab Initio Study of Ph3F2 and the Hypothetical Molecules NH3F2 and PH5, J. Am. Chem. Soc. 97 (1975), 3623-3632

1974

1. R. Ahlrichs, F. Keil: Structure and Bonding in Dinitrogen Tetroxide (N2O4), J. Am. Chem. Soc. 96 (1974), 7615-7620