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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"
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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, Shiliang

Zenodo 2023

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2
Mutual neutralization in low-energy collisions of Na+ + H- ions
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Mutual neutralization in low-energy collisions of Na+ + H- ions

Wang, Kun ; Dong, Chuan ; Yizhi Qu ; Wu, Yong ; Xiaohe Lin ; Buenker, Robert J.

Science Data Bank 2023

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3
Electron excitation processes in low energy collisions of hydrogen-helium atoms
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Electron excitation processes in low energy collisions of hydrogen-helium atoms

Wang, Kun ; Yizhi Qu ; Dong, Chuan ; Liu, Ling ; Wu, Yong ; Xuhai Hong ; Buenker, Robert J.

Science Data Bank 2022

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4
Cartesian Coordinates for "Chemical Bonding Trends Depend on Dissociation Pathways"
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Cartesian Coordinates for "Chemical Bonding Trends Depend on Dissociation Pathways"

Vermeeren, Pascal ; Bickelhaupt, F. Matthias

Vrije Universiteit Amsterdam 2024

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5
Computational Supporting Information for Methane Adsorption on Heteroatom-Modified Maquettes of Porous Carbon Surfaces
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Computational Supporting Information for Methane Adsorption on Heteroatom-Modified Maquettes of Porous Carbon Surfaces

Szilagyi, Robert K ; Rowsey, Rylan

Zenodo 2021

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6
Sulfur K-edge X-ray absorption near-edge spectral analysis of thiourea free ligand and its Zn(II), Co(II), and Ni(II) complexes
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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) complexes

Queen, Matt ; Jalilehvand, Farideh ; Szilagyi, Robert K

Zenodo 2021

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7
Relative Photoionization Cross Sections of Super-Atom Molecular Orbitals (SAMOs) in C60
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Relative Photoionization Cross Sections of Super-Atom Molecular Orbitals (SAMOs) in C60

Bohl, Elvira ; Sokół, Katarzyna P. ; Johansson, J. Olof

University of Edinburgh, School of Chemistry 2015

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