V. Van Speybroeck
Colored-noise thermostats to assess nuclear quantum effects in MD simulations for MOFs: a frequency analysis
Ab initio force fields from high-level reference data: application to POSiSil materials
Derivation of coarse-grained models for large-scale simulations of flexible materials
Accurate parameterization of non-bonded interactions in nanoporous materials
Elucidating the luminescence properties of functionalized UiO-66 frameworks via Theory
High-throughput screening of extrinsic point defect properties in Si and Ge
19
ISBN/ISSN:
Talk
Conference / event / venue
Euro-TMCS I
Granada, Spain
Wednesday, 28 January, 2015 to Friday, 30 January, 2015
Exploring New Frontiers in Modeling Complex Zeolite-Catalyzed Reactions Using Advanced Molecular Dynamics Techniques
O-Th-408-13
ISBN/ISSN:
Talk
Conference / event / venue
24th North American Catalysis Society Meeting (NAM24)
Pittsburgh, PA, USA
Sunday, 14 June, 2015 to Friday, 19 June, 2015
Combined Theoretical and Experimental Study on the Influence of Zeolitic Acid Strength on the Methanol Conversion Process
ISBN/ISSN:
Talk
Conference / event / venue
ZMPC2015
Sapporo, Japan
Sunday, 28 June, 2015 to Thursday, 2 July, 2015
Exploring new frontiers in modeling complex chemical transformations in nanoporous materials
ISBN/ISSN:
Invited talk
Conference / event / venue
UC Berkeley
Berkeley, USA
Thursday, 26 February, 2015