Calculation of rotational partition functions by an efficient Monte Carlo importance sampling technique von Tafipolsky, M., Schmid, R.

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Thermodynamic Stability of Small GanNn Clusters as Intermediates in GaN CVD von Tafipolsky, M., Schmid, R.

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Car-Parrinello molecular dynamics using real space wavefunctions von Schmid, R., Tafipolsky, M., König, P. H., Köstler, H.

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A general and efficient pseudopotential Fourier filtering scheme for real space methods using mask functions von Tafipolsky, Maxim, Schmid, Rochus

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Yttrium Calix[4]arene Complexes. Silylation and Silylamine Elimination Reactions on Model Oxo Surfaces von Anwander, Reiner, Eppinger, Jörg, Nagl, Iris, Scherer, Wolfgang, Tafipolsky, Maxim, Sirsch, Peter

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Valence Charge Concentrations, Electron Delocalization and β-Agostic Bonding in d0 Metal Alkyl Complexes von Scherer, Wolfgang, Sirsch, Peter, Shorokhov, Dmitry, Tafipolsky, Maxim, McGrady, G. Sean, Gullo, Emanuel

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Electron Delocalization in Acyclic and N-Heterocyclic Carbenes and Their Complexes:  A Combined Experimental and Theoretical Charge-Density Study von Tafipolsky, Maxim, Scherer, Wolfgang, Öfele, Karl, Artus, Georg, Pedersen, Bjørn, Herrmann, Wolfgang A, McGrady, G. Sean

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A Multiscale Simulation Approach for the MOCVD of GaN Using a Single-Molecule Precursor in a Vertical Stagnation Flow Reactor von Mukinovic, M., Brenner, G., Khanderi, J., Spöllmann, S., Fischer, R. A., Tafipolsky, M., Cadenbach, T., Schmid, R.

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Thermodynamic Stability of Small Ga n N n Clusters as Intermediates in GaN CVD von Tafipolsky, M., Schmid, R.

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On the structure and spectra of dinitramide salts von Shlyapochnikov, V.A., Tafipolsky, M.A., Tokmakov, I.V., Baskir, E.S., Anikin, O.V., Strelenko, Yu.A., Luk'yanov, O.A., Tartakovsky, V.A.

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Peralkylated Ytterbium(II) Aluminate Complexes YbAl2R8. New Insights into the Nature of Aluminate Coordination von Klimpel, Michael G, Anwander, Reiner, Tafipolsky, Maxim, Scherer, Wolfgang

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β-SiH agostic bonding in sterically crowded lanthanidocene silylamide complexes von Klimpel, Michael G, Görlitzer, Hans W, Tafipolsky, Maxim, Spiegler, Michael, Scherer, Wolfgang, Anwander, Reiner

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Structure and vibrational spectra of dinitromethane and trinitromethane von Tafipolsky, M.A., Tokmakov, I.V., Shlyapochnikov, V.A.

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Structure and vibrational spectra of the salts of mononitroalkanes von Shlyapochnikov, V.A., Tafipolsky, M.A., Tokmakov, I.V., Oleneva, G.I.

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Molecular recognition in the solid state: topology of experimental and theoretical charge densities for tetrasulfur tetranitride von Scherer, Wolfgang, Spiegler, Michael, Pedersen, Bjørn, Tafipolsky, Maxim, Hieringer, Wolfgang, Reinhard, Björn, Downs, Anthony J., McGrady, G. Sean

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The molecular structure of ortho- and meta-fluorobenzaldehyde by joint analysis of gas electron diffraction, microwave spectroscopy and ab initio molecular orbital calculations von Strand, T.G., Tafipolsky, M.A., Vilkov, L.V., Volden, H.V.

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Ein Mehrskalenansatz zur numerischen Simulation und Analyse der metallorganischen Gasphasenepitaxie von Brenner, G., Mukinovic, M., Mesic, E., Schmid, R., Tafipolsky, M., Khanderi, J., Fischer, R. A.

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Electron delocalization in acyclic and N-heterocyclic carbenes and their complexes: a combined experimental and theoretical charge density study von Tafipolsky, M. A., Scherer, W., Öfele, K., Herrmann, W. A.

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The molecular structure of benzene derivatives, part 2: 4-chloro-benzaldehyde by joint analysis of gas electron diffraction, microwave spectroscopy and ab initio molecular orbital... von Møllendal, Harald, Gundersen, Snefrid, Tafipolsky, Maxim A., Volden, Hans Vidar

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Topological Analysis of Experimental Charge Densities of Organometallic Carbene Complexes von Tafipolsky, M. A., Scherer, W., Öfele, K., Kohl, F. J.

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