1 |
Hydration Structure and Hydrolysis of U(IV) and Np(IV) Ions: A Comparative Density Functional Study Using a Modified Continuum Solvation Approach Shor AM, Ivanova-Shor EA, Chiorescu I, Kruger S, Rosch N Journal of Physical Chemistry A, 124(19), 3805, 2020 |
2 |
Acrolein oxidation to acrylic acid over the MoVOx material. Insights from DFT modeling Fjermestad T, Li WQ, Rugg G, Ishida S, Okuno M, Sagi K, Genest A, Rosch N Applied Catalysis A: General, 565, 68, 2018 |
3 |
DFT Variants for Mixed-Metal Oxides. Benchmarks Using Multi-Center Cluster Models Rugg G, Genest A, Rosch N Journal of Physical Chemistry A, 122(35), 7042, 2018 |
4 |
Ethene hydrogenation on zeolite-supported rhodium clusters. A mechanistic study by density functional and microkinetic modeling Markova VK, Vayssilov GN, Genest A, Rosch N Applied Catalysis A: General, 543, 201, 2017 |
5 |
Quantum chemical modeling of tri-Mn-substituted W-based Keggin polyoxoanions Kremleva A, Aparicio PA, Genest A, Rosch N Electrochimica Acta, 231, 659, 2017 |
6 |
Combined EXAFS Spectroscopic and Quantum Chemical Study on the Complex Formation of Am(III) with Formate Frohlich DR, Kremleva A, Rossberg A, Skerencak-Frech A, Koke C, Kruger S, Rosch N, Panak PJ Inorganic Chemistry, 56(12), 6820, 2017 |
7 |
Uranyl Solvation by a Three-Dimensional Reference Interaction Site Model Matveev A, Li B, Rosch N Journal of Physical Chemistry A, 119(32), 8702, 2015 |
8 |
Assessment of Hybrid Density Functionals for the Adsorption of Carbon Monoxide on Platinum Model Clusters Soini TM, Genest A, Rosch N Journal of Physical Chemistry A, 119(17), 4051, 2015 |
9 |
Does the Preferred Mechanism of a Catalytic Transformation Depend on the Density Functional? Ethylene Hydrosilylation by a Metal Complex as a Case Study Wu Y, Genest A, Rosch N Journal of Physical Chemistry A, 118(16), 3004, 2014 |
10 |
Scalable properties of metal clusters: A comparative DFT study of ionic-core treatments Marchal R, Yudanov IV, Matveev AV, Rosch N Chemical Physics Letters, 578, 92, 2013 |