R. E. Bulo

发表

Effect of Temperature on the Adsorption of Short Alkanes in the Zeolite SSZ-13—Adapting Adsorption Isotherms to Microporous Materials

P. Sautet, T. Jiang, Florian Göltl, 2014 .

Proton Transfer in Aqueous Solution: Exploring the Boundaries of Adaptive QM/MM

P. Fleurat‐Lessard, C. Michel, T. Jiang, 2015 .

Insights into the activation of silica-supported metallocene olefin polymerization catalysts by methylaluminoxane

B. Weckhuysen, R. E. Bulo, J. M. Boereboom, 2019, Catalysis Today.

Protonated thiophene-based oligomers as formed within zeolites: understanding their electron delocalization and aromaticity.

B. Weckhuysen, Gareth T. Whiting, R. E. Bulo, 2016, Physical chemistry chemical physics : PCCP.

C-C bond insertion of a complexed phosphinidene into 1,6-methano[10]annulene.

A. Spek, K. Lammertsma, M. Lutz, 2004, Chemistry.

3H-benzophosphepine complexes: versatile phosphinidene precursors.

A. Spek, K. Lammertsma, M. Lutz, 2005, Journal of the American Chemical Society.

The circumambulation of a phosphirane: taking 9-phenyl-9-phosphabicyclo[6.1.0]nona-2,4,6-triene for a "walk".

A. Spek, K. Lammertsma, M. Lutz, 2004, Angewandte Chemie.

Circumambulatory rearrangement with characteristics of a 2:1 covalent molecular bevel gear.

Martin Lutz, Andreas W Ehlers, Koop Lammertsma, 2006, Journal of the American Chemical Society.

Phosphepines: convenient access to phosphinidene complexes.

A. Spek, K. Lammertsma, C. Winkel, 2005, Journal of the American Chemical Society.

“Site Binding” of Ca2+ Ions to Polyacrylates in Water: A Molecular Dynamics Study of Coiling and Aggregation

Alessandro Laio, Michele Parrinello, Ferenc Molnar, 2007 .

Dynamic Trapping as a Selective Route to Renewable Phthalide from Biomass‐Derived Furfuryl Alcohol

P. Bruijnincx, M. Lutz, Christopher S. Lancefield, 2020, Angewandte Chemie.

Recent progress in adaptive multiscale molecular dynamics simulations of soft matter.

Bernd Ensing, Preston B Moore, Rosa E Bulo, 2010, Physical chemistry chemical physics : PCCP.

Cooperative Role of Water Molecules during the Initial Stage of Water-Induced Zeolite Dealumination

B. Weckhuysen, B. Ensing, Florian Göltl, 2019, ACS Catalysis.

PyADF — A scripting framework for multiscale quantum chemistry

Andreas W. Götz, Christoph R. Jacob, Lucas Visscher, 2011, J. Comput. Chem..

Understanding Water–Zeolite Interactions: On the Accuracy of Density Functionals

B. Weckhuysen, J. Louwen, Florian Göltl, 2021, The Journal of Physical Chemistry C.

Role of Rare Earth Ions in the Prevention of Dealumination of Zeolite Y for Fluid Cracking Catalysts

B. Weckhuysen, E. Vogt, J. Louwen, 2020 .

What Makes Copper-Exchanged SSZ-13 Zeolite Efficient at Cleaning Car Exhaust Gases?

Philippe Sautet, Jürgen Hafner, Rosa E. Bulo, 2013 .

Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials.

D. Donadio, R. Potestio, R. E. Bulo, 2016, Journal of chemical theory and computation.

Multiscale Modeling of Chemistry in Water: Are We There Yet?

Philippe Sautet, Rosa E Bulo, Paul Fleurat-Lessard, 2013, Journal of chemical theory and computation.

Modeling of bovine type-I collagen fibrils: interaction with pickling and retanning agents.

F. Molnár, H. Weiss, R. E. Bulo, 2007, Macromolecular bioscience.

Explicit Solvation Matters: Performance of QM/MM Solvation Models in Nucleophilic Addition

Rosa E Bulo, Paul Fleurat-Lessard, P. Fleurat‐Lessard, 2018, Journal of chemical theory and computation.

NMR solvent shifts of acetonitrile from frozen density embedding calculations.

Lucas Visscher, Christoph R Jacob, Rosa E Bulo, 2008, The journal of physical chemistry. A.

Vinylphosphirane-phospholene rearrangements: pericyclic [1,3]-sigmatropic shifts or not?

K. Lammertsma, S. Grimme, A. Ehlers, 2002, Journal of the American Chemical Society.

Toward a Practical Method for Adaptive QM/MM Simulations.

B. Ensing, L. Visscher, R. E. Bulo, 2009, Journal of chemical theory and computation.

Protonated thiophene-based oligomers as formed within zeolites: understanding their electron delocalization and aromaticity.

B. Weckhuysen, Gareth T. Whiting, R. E. Bulo, 2016, Physical chemistry chemical physics : PCCP.

Accurate Quantum Mechanics/Molecular Mechanics Simulation of Aqueous Solutions with Tailored Molecular Mechanics Models.

T. Jiang, R. E. Bulo, Stanislav Simko, 2018, Journal of chemical theory and computation.