May 5, 2021
Van der Waals interfacial reconstruction in monolayer transition-metal dichalcogenides and gold heterojunctions
R. C. Luo, W. W. Xu, Y. Z. Zhang, Z. Q. Wang, X. D. Wang, Y. Gao, P. Liu, and M. W. Chen
May 5, 2021
Molecular elucidating of an unusual growth mechanism for polycyclic aromatic hydrocarbons in confined space
N. Wang, Y. C. Zhi, Y. X. Wei, W. N. Zhang, Z. Q. Liu, J. D. Huang, T. T. Sun, S. T. Xu, S. F. Lin...
May 5, 2021
Polycyclic aromatic chains on metals and insulating layers by repetitive [3+2] cycloadditions
A. Riss, M. Richter, MA. P. Paz, X. Y. Wang, R. Raju, Y. Q. He, J. Ducke, E. Corral, M. Wuttke, K...
May 5, 2021
Introducing the crystalline phase of dicalcium phosphate monohydrate
B. Q. Lu, T. Willhammar, B. B. Sun, N. Hedin, J. D. Gale, and D. Gebauer
May 5, 2021
Structure and chemistry of graphene oxide in liquid water from first principles
F. Mouhat, Fì. X. Coudert, and M. L. Bocquet
May 5, 2021
Unveiling phonons in a molecular qubit with four-dimensional inelastic neutron scattering and density functional theory
E. Garlatti, L. Tesi, A. Lunghi, M. Atzori, D. J. Voneshen, P. Santini, S. Sanvito, T. Guidi, R...
May 5, 2021
Combining high-resolution scanning tunnelling microscopy and first-principles simulations to identify halogen bonding
J. Lawrence, G. C. Sosso, L. Dordevic, H. Pinfold, D. Bonifazi, and G. Costantini
May 5, 2021
Ab initio phase diagram and nucleation of gallium
H. Y. Niu, L. Bonati, P. M. Piaggi, and M. Parrinello
May 4, 2021
Spherical trihedral metallo-borospherenes
T. T. Chen, W. L. Li, W. J. Chen, X. H. Yu, X. R. Dong, J. Li, and L. S. Wang
May 4, 2021
Charge transport in semiconductors assembled from nanocrystal quantum dots
N. Yazdani, S. Andermatt, M. Yarema, V. Farto, M. H. Bani-Hashemian, S. Volk, W. M. M. Lin, O...
May 4, 2021
Semiconductive microporous hydrogen-bonded organophosphonic acid frameworks
P. Tholen, C. A. Peeples, R. Schaper, C. Bayraktar, T. S. Erkal, M. M. Ayhan, B. Cosut, J. Beckmann...
May 4, 2021
The dynamics of overlayer formation on catalyst nanoparticles and strong metal-support interaction
A. Beck, X. Huang, L. Artiglia, M. Zabilskiy, X. Wang, P. Rzepka, D. Palagin, M. G. Willinger, and...
May 4, 2021
Chelating-agent-assisted control of CsPbBr3 quantum well growth enables stable blue perovskite emitters
Y. K. Wang, D. X. Ma, F. L. Yuan, K. Singh, J. M. Pina, A. Johnston, Y. T. Dong, C. Zhou, B. Chen,...
May 4, 2021
Orthogonal colloidal quantum dot inks enable efficient multilayer optoelectronic devices
S. Lee, M. J. Choi, G. Sharma, M. Biondi, B. Chen, S. W. Baek, A. M. Najarian, M. Vafaie, J. Wicks...
May 4, 2021
Quantum chemical accuracy from density functional approximations via machine learning
M. Bogojeski, L. Vogt-Maranto, M. E. Tuckerman, K. R. Muller, and K. Burke
May 4, 2021
Dieis-Alder Reactions in Water Are Determined by Microsolvation
L. R. Pestana, H. X. Hao, and T. Head-Gordon
May 4, 2021
Hydrogenation of CO2 to Methanol by Pt Nanoparticles Encapsulated in UiO-67: Deciphering the Role of the Metal-Organic Framework
E. S. Gutterod, A. Lazzarini, T. Fjermestad, G. Kaur, M. Manzoli, S. Bordiga, S. Svelle, K. P...
May 4, 2021
Nature of Excess Hydrated Proton at the Water-Air Interface
S. Das, S. Imoto, S. M. Sun, Y. Nagata, E. H. G. Backus, and M. Bonn
May 4, 2021
Mechanism of Molecular Oxygen Diffusion in a Hypoxia-Sensing Prolyl Hydroxylase Using Multiscale Simulation
C. Domene, C. Jorgensen, and C. J. Schofield
May 4, 2021
Synergy between Ion Migration and Charge Carrier Recombination in Metal-Halide Perovskites
C. J. Tong, L. Q. Li, L. M. Liu, and O. V. Prezhdo
May 4, 2021
Ab lnitio Molecular Dynamics of CdSe Quantum-Dot-Doped Glasses
W. K. Li, X. J. Zhao, C. Liu, and F. X. Coudert
May 4, 2021
Structural Relaxation Enabled by Internal Vacancy Available in a 24-Atom Gold Cluster Reinforces Catalytic Reactivity
X. Cai, W. G. Hu, S. Xu, D. Yang, M. Y. Chen, M. Shu, R. Si, W. P. Ding, and Y. Zhu