Search Results - "Brogaard, Rasmus Y."

Ethene Oligomerization in Ni-Containing Zeolites: Theoretical Discrimination of Reaction Mechanisms by Brogaard, Rasmus Y, Olsbye, Unni

“…Ni-containing porous aluminosilicates are promising heterogeneous catalysts for oligomerization of ethene, but little is known about the catalytic cycle. In…”
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On the Condensed Phase Ring-Closure of Vinylheptafulvalene and Ring-Opening of Gaseous Dihydroazulene by Schalk, Oliver, Broman, Søren L, Petersen, Michael Å, Khakhulin, Dmitry V, Brogaard, Rasmus Y, Nielsen, Mogens Brøndsted, Boguslavskiy, Andrey E, Stolow, Albert, Sølling, Theis I

“…Dihydroazulenes are interesting because of their photoswitching behavior. While the ring-opening to vinylheptafulvalene (VHF) is light induced, the back…”
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Ethene oligomerization on nickel microporous and mesoporous-supported catalysts: Investigation of the active sites by Henry, Reynald, Komurcu, Mustafa, Ganjkhanlou, Yadolah, Brogaard, Rasmus Y., Lu, Li, Jens, Klaus-Joachim, Berlier, Gloria, Olsbye, Unni

“…[Display omitted] •Nickel containing mesoporous (silica and silica-alumina) and microporous (Beta zeolite) were prepared by ion exchange.•Ni2+ counterions were…”
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Methanol–Alkene Reactions in Zeotype Acid Catalysts: Insights from a Descriptor-Based Approach and Microkinetic Modeling by Brogaard, Rasmus Y, Wang, Chuan-Ming, Studt, Felix

“…We recently proposed the ammonia heat of adsorption as a reactivity descriptor in solid acid catalysis, using it to predict the activity of zeotype catalysts…”
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Pseudo-Bimolecular [2+2] Cycloaddition Studied by Time-Resolved Photoelectron Spectroscopy by Brogaard, Rasmus Y., Boguslavskiy, Andrey E., Schalk, Oliver, Enright, Gary D., Hopf, Henning, Raev, Vitaly A., Jones, Peter G., Thomsen, Ditte L., Sølling, Theis I., Stolow, Albert

“…The first study of pseudo‐bimolecular cycloaddition reaction dynamics in the gas phase is presented. We used femtosecond time‐resolved photoelectron…”
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Methanol-to-hydrocarbons conversion: The alkene methylation pathway by Brogaard, Rasmus Y., Henry, Reynald, Schuurman, Yves, Medford, Andrew J., Moses, Poul Georg, Beato, Pablo, Svelle, Stian, Nørskov, Jens K., Olsbye, Unni

“…[Display omitted] •We investigated reactions between methanol and alkenes catalyzed by zeolite H-ZSM-22.•We used a temporal analysis of products reactor to…”
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Reactivity Descriptor in Solid Acid Catalysis: Predicting Turnover Frequencies for Propene Methylation in Zeotypes by Wang, Chuan-Ming, Brogaard, Rasmus Y, Weckhuysen, Bert M, Nørskov, Jens K, Studt, Felix

“…Recent work has reported the discovery of metal surface catalysts by employing a descriptor-based approach, establishing a correlation between a few…”
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Guest–host interactions of arenes in H-ZSM-5 and their impact on methanol-to-hydrocarbons deactivation processes by Brogaard, Rasmus Y., Weckhuysen, Bert M., Nørskov, Jens K.

“…Adsorption of mono- and polycyclic arenes in the H-ZSM-5 zeolite has been modeled with density functional theory. The preferred adsorption site is the…”
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Reversible and Site-Dependent Proton-Transfer in Zeolites Uncovered at the Single-Molecule Level by Ristanović, Zoran, Chowdhury, Abhishek Dutta, Brogaard, Rasmus Y, Houben, Klaartje, Baldus, Marc, Hofkens, Johan, Roeffaers, Maarten B. J, Weckhuysen, Bert M

“…Zeolite activity and selectivity is often determined by the underlying proton and hydrogen-transfer reaction pathways. For the first time, we use…”
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Coverage-Dependent Adsorption of Bifunctional Molecules: Detailed Insights into Interactions between Adsorbates by Shong, Bonggeun, Brogaard, Rasmus Y, Sandoval, Tania E, Bent, Stacey F

“…Adsorption of bifunctional molecules is important for chemical modification of semiconductor surfaces, since such molecules can be used to alter the terminal…”
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Modeling van der Waals Interactions in Zeolites with Periodic DFT: Physisorption of n-Alkanes in ZSM-22 by Brogaard, Rasmus Y., Moses, Poul G., Nørskov, Jens K.

“…Structure and physisorption energy of alkanes in ZSM-22 are investigated using periodic density functional theory employing the new BEEF-vdW functional. Good…”
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Substituent Effects on Dynamics at Conical Intersections: Cycloheptatrienes by Schalk, Oliver, Boguslavskiy, Andrey E, Schuurman, Michael S, Brogaard, Rasmus Y, Unterreiner, Andreas N, Wrona-Piotrowicz, Anna, Werstiuk, Nick H, Stolow, Albert

“…Using selective methyl substitution, we study the effects of vibrational dynamics at conical intersections in unsaturated hydrocarbons. Here, we investigate…”
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Surprising Intrinsic Photostability of the Disulfide Bridge Common in Proteins by Stephansen, Anne B, Brogaard, Rasmus Y, Kuhlman, Thomas S, Klein, Liv B, Christensen, Jørn B, Sølling, Theis I

“…For a molecule to survive evolution and to become a key building block in nature, photochemical stability is essential. The photolytically weak S–S bond does…”
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Initial Dynamics of The Norrish Type I Reaction in Acetone: Probing Wave Packet Motion by Brogaard, Rasmus Y, Sølling, Theis I, Møller, Klaus B

“…The Norrish Type I reaction in the S1 (nπ*) state of acetone is a prototype case of ketone photochemistry. On the basis of results from time-resolved mass…”
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Real-Time Probing of Structural Dynamics by Interaction between Chromophores by Brogaard, Rasmus Y, Møller, Klaus B, Sølling, Theis I

“…We present an investigation of structural dynamics in excited-state cations probed in real-time by femtosecond time-resolved ion photofragmentation…”
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Far-UV Photochemical Bond Cleavage of n-Amyl Nitrite: Bypassing a Repulsive Surface by Minitti, Michael P, Zhang, Yao, Rosenberg, Martin, Brogaard, Rasmus Y, Deb, Sanghamitra, Sølling, Theis I, Weber, Peter M

“…We have investigated the deep-UV photoinduced, homolytic bond cleavage of amyl nitrite to form NO and pentoxy radicals. One-color multiphoton ionization with…”
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Wave Packet Simulation of Nonadiabatic Dynamics in Highly Excited 1,3-Dibromopropane by Brogaard, Rasmus Y, Møller, Klaus B, Sølling, Theis I

“…We have conducted wave packet simulations of excited-state dynamics of 1,3-dibromopropane (DBP) with the aim of reproducing the experimental results of the…”
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Excited-State Ions in Femtosecond Time-Resolved Mass Spectrometry: An Investigation of Highly Excited Chloroamines by Rusteika, Nerijus, Brogaard, Rasmus Y, Sølling, Theis I, Rudakov, Fedor M, Weber, Peter M

“…We have investigated the processes induced by femtosecond laser pulses in chloroamines, with a focus on the generation and observation of a highly reactive…”
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Computational predictions regarding ultrafast bond breakage and conformational changes in aliphatic chloro-amines by Brogaard, Rasmus Y., Sølling, Theis I.

“…In a series of TD-DFT calculations we have investigated the homolytic cleavage of N–Cl and C–Cl bonds in protonated and neutral aliphatic amines on the ground-…”
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