| 1 |
Molecular dynamics simulation of the adsorption of per- and polyfluoroalkyl substances (PFASs) on smectite clay
Willemsen JAR, Bourg IC
Journal of Colloid and Interface Science, 585, 337, 2021 |
| 2 |
Essential slow degrees of freedom in protein-surface simulations: A metadynamics investigation
Prakash A, Sprenger KG, Pfaendtner J
Biochemical and Biophysical Research Communications, 498(2), 274, 2018 |
| 3 |
Antigen-dependent fluorescence response of anti-c-Myc Quenchbody studied by molecular dynamics simulations
Mori Y, Okumura H, Watanabe T, Hohsaka T
Chemical Physics Letters, 698, 223, 2018 |
| 4 |
Well-Tempered MetaDynamics based method to evaluate universal peptidomimetics
Gandini E, Dapiaggi F, Oliva F, Pieraccini S, Sironi M
Chemical Physics Letters, 706, 729, 2018 |
| 5 |
Insights into the solvation of vanadium ions in the vanadium redox flow battery electrolyte using molecular dynamics and metadynamics
Gupta S, Lim TM, Mushrif SH
Electrochimica Acta, 270, 471, 2018 |
| 6 |
Theoretical evaluation of ethylene carbonate anion transport and its impact on solid electrolyte interphase formation
Boyer MJ, Hwang GS
Electrochimica Acta, 266, 326, 2018 |
| 7 |
Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5
Cnudde P, De Wispelaere K, Van der Mynsbrugge J, Waroquier M, Van Speybroeck V
Journal of Catalysis, 345, 53, 2017 |
| 8 |
Crystallization Properties of the Ge2Sb2Te5 Phase-Change Compound from Advanced Simulations
Ronneberger I, Zhang W, Eshet H, Mazzarello R
Advanced Functional Materials, 25(40), 6407, 2015 |
| 9 |
Insight into the nucleation of urea crystals from the melt
Gibertihi F, Salvalaglio M, Mazzotti M, Parrinello M
Chemical Engineering Science, 121, 51, 2015 |
| 10 |
Comparison of Free Energy Surfaces Calculations from Ab Initio Molecular Dynamic Simulations at the Example of Two Transition Metal Catalyzed Reactions
Brussel M, di Dio PJ, Muniz K, Kirchner B
International Journal of Molecular Sciences, 12(2), 1389, 2011 |
