Search Results - "Kerber, Torsten"

Quantum Chemical Modeling of Zeolite-Catalyzed Methylation Reactions: Toward Chemical Accuracy for Barriers by Svelle, Stian, Tuma, Christian, Rozanska, Xavier, Kerber, Torsten, Sauer, Joachim

“…The methylation of ethene, propene, and t-2-butene by methanol over the acidic microporous H-ZSM-5 catalyst has been investigated by a range of computational…”
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Regioselectivity of Al–O Bond Hydrolysis during Zeolites Dealumination Unified by Brønsted–Evans–Polanyi Relationship by Silaghi, Marius-Christian, Chizallet, Céline, Petracovschi, Elena, Kerber, Torsten, Sauer, Joachim, Raybaud, Pascal

“…We determine the mechanism of the initiation of Al–O­(H) bond breaking for zeolitic structures mordenite (MOR), faujasite (FAU), MFI, and chabazite (CHA) with…”
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Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory by Kerber, Torsten, Sierka, Marek, Sauer, Joachim

“…Ewald summation is used to apply semiempirical long-range dispersion corrections (Grimme, J Comput Chem 2006, 27, 1787; 2004, 25, 1463) to periodic systems in…”
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tert-Butyl Cation in H-Zeolites: Deprotonation to Isobutene and Conversion into Surface Alkoxides by Tuma, Christian, Kerber, Torsten, Sauer, Joachim

“…All experimental attempts to identify the tert‐butyl carbenium ion in zeolites have been unsuccessful. Calculations with the hybrid MP2:DFT method predict that…”
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Quantum Chemical Modeling of Benzene Ethylation over H-ZSM-5 Approaching Chemical Accuracy: A Hybrid MP2:DFT Study by Hansen, Niels, Kerber, Torsten, Sauer, Joachim, Bell, Alexis T., Keil, Frerich J.

“…The alkylation of benzene by ethene over H-ZSM-5 is analyzed by means of a hybrid MP2:DFT scheme. Density functional calculations applying periodic boundary…”
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Capturing Solvation Effects at a Liquid/Nanoparticle Interface by Ab Initio Molecular Dynamics: Pt201 Immersed in Water by de Morais, Rodrigo Ferreira, Kerber, Torsten, Calle-Vallejo, Federico, Sautet, Philippe, Loffreda, David

“…Solvation can substantially modify the adsorption properties of heterogeneous catalysts. Although essential for achieving realistic theoretical models,…”
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Capturing Solvation Effects at a Liquid/Nanoparticle Interface by Ab Initio Molecular Dynamics: Pt 201 Immersed in Water by de Morais, Rodrigo Ferreira, Kerber, Torsten, Calle-Vallejo, Federico, Sautet, Philippe, Loffreda, David

“…Solvation can substantially modify the adsorption properties of heterogeneous catalysts. Although essential for achieving realistic theoretical models,…”
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Capturing Solvation Effects at a Liquid/Nanoparticle Interface by Ab Initio Molecular Dynamics: Pt sub(201) Immersed in Water by de Morais, Rodrigo Ferreira, Kerber, Torsten, Calle-Vallejo, Federico, Sautet, Philippe, Loffreda, David

“…Solvation can substantially modify the adsorption properties of heterogeneous catalysts. Although essential for achieving realistic theoretical models,…”
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Adsorption and Diffusion of Fructose in Zeolite HZSM-5: Selection of Models and Methods for Computational Studies by Cheng, Lei, Curtiss, Larry A, Assary, Rajeev Surendran, Greeley, Jeffrey, Kerber, Torsten, Sauer, Joachim

“…The adsorption and protonation of fructose in HZSM-5 have been studied for the assessment of models for accurate reaction energy calculations and the…”
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QMX: A versatile environment for hybrid calculations applied to the grafting of Al2Cl3Me3 on a silica surface by Kerber, Torsten, Kerber, Rachel Nathaniel, Rozanska, Xavier, Sautet, Philippe, Fleurat-Lessard, Paul

“…We present a new software to easily perform QM:MM and QM:QM' calculations called QMX. It follows the subtraction scheme and it is implemented in the Atomic…”
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QMX: A versatile environment for hybrid calculations applied to the grafting of Al 2 Cl 3 Me 3 on a silica surface by Kerber, Torsten, Kerber, Rachel Nathaniel, Rozanska, Xavier, Sautet, Philippe, Fleurat‐Lessard, Paul

“…We present a new software to easily perform QM:MM and QM:QM' calculations called QMX. It follows the subtraction scheme and it is implemented in the Atomic…”
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QMX: A versatile environment for hybrid calculations applied to the grafting of Al^sub 2^Cl^sub 3^Me^sub 3^ on a silica surface by Kerber, Torsten, Kerber, Rachel Nathaniel, Rozanska, Xavier, Sautet, Philippe, Fleurat-Lessard, Paul

“…We present a new software to easily perform QM:MM and QM:QM' calculations called QMX. It follows the subtraction scheme and it is implemented in the Atomic…”
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Adsorption and Diffusion of Fructose in Zeolite HZSM-5: Selection of Models and Methods for Computational Studies by Cheng, Lei, Curtiss, Larry A., Assary, Rajeev Surendran, Greeley, Jeffrey, Kerber, Torsten, Sauer, Joachim

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Das tert‐Butylkation in H‐Zeolithen: Deprotonierung zu Isobuten und Umwandlung in Oberflächenalkoxide by Tuma, Christian, Kerber, Torsten, Sauer, Joachim

“…Alle experimentellen Versuche, das tert‐Butylcarbeniumion in Zeolithen nachzuweisen, verliefen bisher erfolglos. Rechnungen prognostizieren nun, dass dieses…”
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Das tert-Butylkation in H-Zeolithen: Deprotonierung zu Isobuten und Umwandlung in Oberflächenalkoxide by Tuma, Christian, Kerber, Torsten, Sauer, Joachim

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