May 4, 2021
Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction
S. Bailleul, K. Dedecker, P. Cnudde, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck
May 4, 2021
Iron Adsorption on Clays Inferred from Atomistic Simulations and X-ray Absorption Spectroscopy
A. Keri, R. Dahn, M. M. Fernandes, A. C. Scheinost, M. Krack, and S. V. Churakov
May 4, 2021
Incorporation of Ammonia Borane Groups in the Lithium Borohydride Structure Enables Ultrafast Lithium Ion Conductivity at Room Temperature for Solid-State Batteries
H. Liu, Z. H. Ren, X. Zhang, J. J. Hu, M. X. Gao, H. G. Pan, and Y. F. Liu
May 4, 2021
High Activity toward the Hydrogen Evolution Reaction on the Edges of MoS2-Supported Platinum Nanoclusters Using Cluster Expansion and Electrochemical Modeling
T. T. Yang, T. L. Tan, and W. A. Saidi
May 4, 2021
Origin of Solvent-Induced Polymorphism in Self-Assembly of Trimesic Acid Monolayers at Solid-Liquid Interfaces
O. Ochs, M. Hocke, S. Spitzer, W. M. Heckl, N. Martsinovich, and M. Lackinger
May 4, 2021
Tailoring the Adsorption-Induced Flexibility of a Pillared Layer Metal-Organic Framework DUT-8(Ni) by Cobalt Substitution
S. Ehrling, M. Mendt, I. Senkovska, J. D. Evans, V. Bon, P. Petkov, C. Ehrling, F. Walenszus, A...
May 4, 2021
Engineering Electrical Conductivity in Stable Zirconium-Based PCN-222 MOFs with Permanent Mesoporosity
S. M. Pratik, L. Gagliardi, and C. J. Cramer
May 4, 2021
Controlling Metal-Organic Framework/ZnO Heterostructure Kinetics through Selective Ligand Binding to ZnO Surface Steps
J. H. Tao, M. S. Lee, M. L. Sushko, J. J. De Yoreo, J. Liu, Z. S. Zhang, D. Banerjee, S. Akkineni,...
May 4, 2021
Electronic Structure Engineering Achieved via Organic Ligands in Silicon Nanocrystals
K. Dohnalova, P. Hapala, K. Kusova, and I. Infante
May 4, 2021
Formation of Color Centers in Lead Iodide Perovskites: Self-Trapping and Defects in the Bulk and Surfaces
F. Ambrosio, E. Mosconi, A. A. Alasmari, F. A. S. Alasmary, D. Meggiolaro, and F. De Angelis
May 4, 2021
Structure of Metal-Organic Framework Glasses by Ab Initio Molecular Dynamics
R. Gaillac, P. Pullumbi, T. D. Bennett, and F. X. Coudert
May 4, 2021
Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization
N. Osterbacka, P. Erhart, S. Falletta, A. Pasquarello, and J. Wiktor
May 4, 2021
Why do RuO(2)electrodes catalyze electrochemical CO(2)reduction to methanol rather than methane or perhaps neither of those?
E. Tayyebi, J. Hussain, and E. Skulason
May 4, 2021
In situ synthesis of sustainable highly efficient single iron atoms anchored on nitrogen doped carbon derived from renewable biomass
X. L. Wang, J. Du, Q. H. Zhang, L. Gu, L. J. Cao,and H. P. Liang
May 4, 2021
Quantitative Prediction of Aggregation-Induced Emission: A Full Quantum Mechanical Approach to the Optical Spectra
W. Zhang, J. F. Liu, X. S. Jin, X. G. Gu, X. C. Zeng, X. He, and H. Li
May 4, 2021
The Mechanism of the Magnetodielectric Response in a Molecule-Based Trinuclear Iron Cluster Material
D. Li, X. Wang, H. X. Zhao, Y. P. Ren, G. L. Zhuang, L. S. Long, L. S. Zheng
May 4, 2021
Tuning Spin Current Injection at Ferromagnet-Nonmagnet Interfaces by Molecular Design
A. Wittmann, G. Schweicher, K. Broch, J. Novak, V. Lami, D. Cornil, E. R. McNellis, O. Zadvorna, D...
May 4, 2021
Two-Dimensional Antimony Oxide
S. Wolff, R. Gillen, M. Assebban, G. Abellan, and J. Maultzsch
May 4, 2021
Uncovering the Triplet Ground State of Triangular Graphene Nanoflakes Engineered with Atomic Precision on a Metal Surface
J. C. Li, S. Sanz, J. Castro-Esteban, M. Vilas-Varela, N. Friedrich, T. Frederiksen, D. Pena, and J...
May 4, 2021
Emergence of Topologically Nontrivial Spin-Polarized States in a Segmented Linear Chain
T. Pham, S. Oh, S. Stonemeyer, B. Shevitski, J. D. Cain, C. Y. Song, P. Ercius, M. L. Cohen, and A...
May 4, 2021
Possible Luttinger liquid behavior of edge transport in monolayer transition metal dichalcogenide crystals
G. H. Yang, Y. Shao, J. B. Niu, X. L. Ma, C. Y. Lu, W. Wei, X. C. Chuai, J. W. Wang, J. C. Cao, H...
May 4, 2021
Vibron-assisted spin excitation in a magnetically anisotropic molecule
N. Bachellier, B. Verlhac, L. Garnier, J. Zaldivar, C. Rubio-Verdu,P. Abufager, M. Ormaza, D. J...