Report on the sixth blind test of organic crystal structure prediction methods AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ...
Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016
579 2016 Clarifying the relationship between redox activity and electrochemical stability in solid electrolytes TK Schwietert, VA Arszelewska, C Wang, C Yu, A Vasileiadis, ...
Nature Materials 19 (4), 428-435, 2020
319 2020 Diffusion Mechanism of Li Argyrodite Solid Electrolytes for Li-Ion Batteries and Prediction of Optimized Halogen Doping: The Effect of Li Vacancies, Halogens, and Halogen Disorder NJJ de Klerk, I Rosłoń, M Wagemaker
Chemistry of Materials 28 (21), 7955-7963, 2016
251 2016 Unravelling Li-Ion Transport from Picoseconds to Seconds: Bulk versus Interfaces in an Argyrodite Li6PS5Cl–Li2S All-Solid-State Li-Ion Battery C Yu, S Ganapathy, NJJ de Klerk, I Roslon, ERH Van Eck, APM Kentgens, ...
Journal of the American Chemical Society 138 (35), 11192-11201, 2016
217 * 2016 Diffusion Mechanism of the Sodium-Ion Solid Electrolyte Na3PS4 and Potential Improvements of Halogen Doping NJJ de Klerk, M Wagemaker
Chemistry of Materials 28 (9), 3122-3130, 2016
164 2016 Space-Charge Layers in All-Solid-State Batteries; Important or Negligible? NJJ de Klerk, M Wagemaker
ACS applied energy materials 1 (10), 5609-5618, 2018
153 2018 Analysis of Diffusion in Solid-State Electrolytes through MD Simulations, Improvement of the Li-Ion Conductivity in β-Li3 PS4 as an Example NJJ de Klerk, E van der Maas, M Wagemaker
ACS Applied Energy Materials 1 (7), 3230-3242, 2018
141 2018 Na-ion dynamics in tetragonal and cubic Na 3 PS 4, a Na-ion conductor for solid state Na-ion batteries C Yu, S Ganapathy, NJJ de Klerk, ERH van Eck, M Wagemaker
Journal of Materials Chemistry A 4 (39), 15095-15105, 2016
89 2016 Explaining key properties of lithiation in NJJ de Klerk, A Vasileiadis, RB Smith, MZ Bazant, M Wagemaker
Physical Review Materials 1 (2), 025404, 2017
53 2017 Toward Optimal Performance and In‐Depth Understanding of Spinel Li4Ti5O12 Electrodes through Phase Field Modeling A Vasileiadis, NJJ de Klerk, RB Smith, S Ganapathy, PPRML Harks, ...
Advanced Functional Materials 28 (16), 2018
44 2018 Investigation of Li-ion transport in Li7P3S11 and solid-state lithium batteries C Yu, S Ganapathy, ERH van Eck, L van Eijck, N de Klerk, EM Kelder, ...
Journal of Energy Chemistry 38, 1-7, 2019
39 2019 Ab Initio Study of Sodium Insertion in the λ-Mn2 O4 and Dis/Ordered λ-Mn1.5 Ni0.5 O4 Spinels A Vasileiadis, B Carlsen, NJJ de Klerk, M Wagemaker
Chemistry of Materials 30 (19), 6646-6659, 2018
15 2018 q-GRID: A New Method To Calculate Lattice and Interaction Energies for Molecular Crystals from Electron Densities NJJ de Klerk, JA van den Ende, R Bylsma, P Grančič, GA de Wijs, ...
Crystal Growth & Design 16 (2), 662-671, 2016
9 2016 Simulations of electrode & solid electrolyte materials NJJ de Klerk
Delft University of Technology, 2019
1 2019 Explaining Key Properties of Lithiating TiO2-Anatase: A Phase Field Model for Materials with Multiple Phases N de Klerk, A Vasileiadis, RB Smith, MZ Bazant, M Wagemaker
Meeting Abstracts, 463-463, 2016
2016 The Li-Ion and Na-Ion Diffusion Mechanism in Halogen Substituted Solid Sulfide Electrolytes Studied by Solid State NMR and DFT Based Molecular Dynamics Simulations C Yu, N de Klerk, I Roslon, S Ganapathy, M Wagemaker
Meeting Abstracts, 710-710, 2016
2016 
Marnix WagemakerHoogleeraar electrochemische energie opslag, Technische Universiteit DelftGeverifieerd e-mailadres voor tudelft.nl
