Articleposted 2024-10-28 02:23:14
Powder Diffraction Crystal Structure Determination Using Generative Models
Shifeng Jin, Qi Li, Rui Jiao, Liming Wu, Tiannian Zhu, Wenbing Huang, Yang Liu, and 2 more authors
Under Review
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Articleposted 2024-01-09 04:10:48
Water motifs in zirconium metal-organic frameworks induced by nanoconfinement and hydrophilic adsorption sites
Veronique Van Speybroeck, Aran Lamaire, Sven Rogge, Jelle Wieme
Under Review
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Articleposted 2023-12-14 21:27:28
A Machine Learning Protocol to Directly Translate Molecular Infrared or Raman Spectra into Molecular Formula
Wei Hu, Tianqing Hu, Bo Li, Zihan Zou, Tong Zhu, Yujin Zhang, Jun Jiang, and 1 more authors
Posted
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Articleposted 2023-09-18 16:18:44
Scalable anisotropic vibrations of megascale macromolecules
Vsevolod Katritch, Jordy Homing Lam, Aiichiro Nakano
Published
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Articleposted 2023-08-09 15:35:58
Direct in Situ Determination and Modulation of Asymmetric Surface Reconstruction on Rutile TiO2
Yong Wang, Wentao Yuan, Bingwei Chen, Zhongkang Han, Ruiyang You, Ying Jiang, Rui Qi, and 3 more authors
Under Review
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Articleposted 2023-06-16 02:37:18
An invertible, invariant crystallographic representation for inverse design of solid-state materials using generative deep learning
Hang Xiao, Rong Li, Xiaoyang Shi, Yan Chen, Liangliang Zhu, Xi Chen, Lei Wang
Published
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Articleposted 2023-05-16 01:18:44
Rydberg Electron Stabilizes the Charge Localized State of the Diamine Cation
Marc Reimann, Daniel Sebastiani, Christoph Kirsch, Martin Kaupp
Published
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Articleposted 2023-02-20 05:40:27
Quantum chemistry simulation of commonly used chemical drugs in COVID-19
Da Gong
Posted
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Articleposted 2023-01-10 04:55:02
C-S-H nucleation pathway from atomistic simulations
Xabier Aretxabaleta, Jon López-Zorrilla, Iñigo Etxebarria, Hegoi Manzano
Published
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Articleposted 2022-12-21 15:57:21
The inert pair effect on the heavy noble gases: New insights from radon tetroxide.
Nuno Bandeira, Joaquim Marçalo
Posted
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