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

Addition/Correction: J. Phys. Chem. C 114 (2010), 15546

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

 

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