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
May 4, 2021
Evidence of the Elusive Gold-Induced Non-classical Hydrogen Bonding in Aqueous Environments
M. Kumar and J. S. Francisco
May 4, 2021
A Highly Water-Stable meta-Carborane-Based Copper Metal-Organic Framework for Efficient High-Temperature Butanol Separation
L. Gan, A. Chidambaram, P. G. Fonquernie, M. E. Light, D. Choquesillo-Lazarte, H. L. Huang, E...
May 4, 2021
Multiple Stable Isoprene-Ozone Complexes Reveal Complex Entrance Channel Dynamics in the Isoprene plus Ozone Reaction
M. Kumar, J. Shee, B. Rudshteyn, D. R. Reichman, R. A. Friesner, C. E. Miller, and J. S. Francisco
May 4, 2021
HIOx-IONO2 Dynamics at the Air-Water Interface: Revealing the Existence of a Halogen Bond at the Atmospheric Aerosol Surface
M. Kumar, T. Trabelsi, J. C. Gomez Martin, A. Saiz-Lopez, and J. S. Francisco
May 4, 2021
Influence of Defects and H2O on the Hydrogenation of CO2 to Methanol over Pt Nanoparticles in UiO-67 Metal-Organic Framework
E. S. Gutterod, S. H. Pulumati, G. Kaur, A. Lazzarini, B. G. Solemsli, A. E. Gunnaes, C. Ahoba-Sam...