화학공학소재연구정보센터
검색결과 : 131건
No. Article
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