Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
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Material Type: Dataset
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Data for "Absolute binding free energy calculation based on the fragment molecular orbital method and its application in designing novel SHP-2 allosteric inhibitors"Yuan, Zhen ; Chen, Xingyu ; Fan, Sisi ; Chang, Longfeng ; Chu, Linna ; Zhang, Ying ; Wang, Jie ; Li, Shuang ; Xie, Jinxin ; Hu, Jianguo ; Miao, Runyu ; Zhu, Lili ; Zhao, Zhenjiang ; Li, Honglin ; Li, ShiliangZenodo 2023Texto completo disponível |
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Material Type: Dataset
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Mutual neutralization in low-energy collisions of Na+ + H- ionsWang, Kun ; Dong, Chuan ; Yizhi Qu ; Wu, Yong ; Xiaohe Lin ; Buenker, Robert J.Science Data Bank 2023Texto completo disponível |
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3 |
Material Type: Dataset
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Electron excitation processes in low energy collisions of hydrogen-helium atomsWang, Kun ; Yizhi Qu ; Dong, Chuan ; Liu, Ling ; Wu, Yong ; Xuhai Hong ; Buenker, Robert J.Science Data Bank 2022Texto completo disponível |
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Material Type: Dataset
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Cartesian Coordinates for "Chemical Bonding Trends Depend on Dissociation Pathways"Vermeeren, Pascal ; Bickelhaupt, F. MatthiasVrije Universiteit Amsterdam 2024Texto completo disponível |
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Material Type: Dataset
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Computational Supporting Information for Methane Adsorption on Heteroatom-Modified Maquettes of Porous Carbon SurfacesSzilagyi, Robert K ; Rowsey, RylanZenodo 2021Texto completo disponível |
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6 |
Material Type: Dataset
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Sulfur K-edge X-ray absorption near-edge spectral analysis of thiourea free ligand and its Zn(II), Co(II), and Ni(II) complexesQueen, Matt ; Jalilehvand, Farideh ; Szilagyi, Robert KZenodo 2021Texto completo disponível |
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7 |
Material Type: Dataset
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Relative Photoionization Cross Sections of Super-Atom Molecular Orbitals (SAMOs) in C60Bohl, Elvira ; Sokół, Katarzyna P. ; Johansson, J. OlofUniversity of Edinburgh, School of Chemistry 2015Texto completo disponível |