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Theoretical and Computational Chemistry

Working Paper

Generalized Single Excitation Configuration Interaction: An Investigation into the Impact of the Inclusion of Non-Orthogonality on the Calculation of Core-Excited States

Katherine J. Oosterbaan, Alec F. White, Diptarka Hait, Martin Head-Gordon

Version 1 posted 13 December 2019

456

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Materials Science

Working Paper

Study of Structural & Magnetic Properties of CoN Thin Films

Mukul Gupta, Yogesh Kumar, Nidhi Pandey, Akhil Tayal, Wolfgang Caliebe, Jochen Stahn

Version 1 posted 13 June 2019

624

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Random Forest Machine Learning Models for Interpretable X-Ray Absorption Near-Edge Structure Spectrum-Property Relationships

Steven Torrisi, Matthew Carbone, Brian Rohr, Joseph H. Montoya, Yang Ha, Junko Yano, Santosh Suram, Linda Hung

Version 1 posted 20 February 2020

747

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Physical Chemistry

Working Paper

Deciphering the oxygen absorption pre-edge: a caveat on its application for probing oxygen redox reactions in batteries

Subhayan Roychoudhury, Ruimin Qiao, Zengqing Zhuo, Qinghao Li, Yingchun Lyu, Jung-Hyun Kim, Jun Liu, Eungje Lee, Bryant J. Polzin, Jinghua Guo, Shishen Yan, Yongsheng Hu, Hong Li, David Prendergast, Wanli Yang

Version 3 posted 29 May 2020

1,557

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1

Citations

Inorganic Chemistry

Working Paper

Design, Isolation, and Spectroscopic Analysis of a Tetravalent Terbium Complex

Natalie Rice, Ivan Popov, Dominic Russo, John Bacsa, Enrique Batista, Ping Yang, Joshua Telser, Henry La Pierre

Version 1 posted 24 June 2019

682

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Nanoscience

Working Paper

Internal Atomic-Scale Structure Determination and Band Alignment of II-VI Quantum Dot Heterostructures

Cecilia Gentle, Yuanheng Wang, Tyler N. Haddock, Conner P. Dykstra, Renske M. van der Veen

Version 1 posted 18 December 2019

568

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Nanoscience

Working Paper

Interactions between Ultrastable Na4Ag44(SR)30 Nanoclusters and Coordinating Solvents: Uncovering the Atomic-scale Mechanism

Daniel M. Chevrier, Brian E. Conn, Bo Li, De-En Jiang, Terry P. Bigioni, Amares Chatt, Peng Zhang

Version 1 posted 03 June 2020

417

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1

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Catalysis

Working Paper

Water-assisted generation of catalytic interface: The case of interfacial Pt-FeOx(OH)y sites active in preferential carbon monoxide oxidation

Ilia I. Sadykov, Dennis Palagin, Frank Krumeich, Igor V. Plokhikh, Jeroen A. van Bokhoven, Maarten Nachtegaal, Olga V. Safonova

Version 1 posted 05 September 2023

158

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Catalysis

Working Paper

Mixed Metal-Antimony Oxide Nanocomposites: Low pH Water Oxidation Electrocatalysts with Outstanding Durability at Ambient and Elevated Temperatures

Luke Sibimol, Manjunath Chatti, Asha Yadav, Brittany Kerr, Jiban Kangsabanik, Tim Williams, Pavel V. Cherepanov, Akshat Tanksale, Bernt Johannessen, Douglas Macfarlane, Rosalie K. Hocking, Aftab Alam, Aswani Yella, Alexandr Simonov

Version 2 posted 22 February 2021

1,108

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Inorganic Chemistry

Working Paper

Detection and Characterization of Mononuclear Pd(I) Complexes

Jia Luo, Nigam P. Rath, Liviu M. Mirica

Version 1 posted 15 June 2020

716

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Refine Search

49 results in X-ray absorption Spectroscopy in Keywords: X-ray absorption Spectroscopy

Generalized Single Excitation Configuration Interaction: An Investigation into the Impact of the Inclusion of Non-Orthogonality on the Calculation of Core-Excited States

Study of Structural & Magnetic Properties of CoN Thin Films

Random Forest Machine Learning Models for Interpretable X-Ray Absorption Near-Edge Structure Spectrum-Property Relationships

Deciphering the oxygen absorption pre-edge: a caveat on its application for probing oxygen redox reactions in batteries

Design, Isolation, and Spectroscopic Analysis of a Tetravalent Terbium Complex

Internal Atomic-Scale Structure Determination and Band Alignment of II-VI Quantum Dot Heterostructures

Interactions between Ultrastable Na4Ag44(SR)30 Nanoclusters and Coordinating Solvents: Uncovering the Atomic-scale Mechanism

Water-assisted generation of catalytic interface: The case of interfacial Pt-FeOx(OH)y sites active in preferential carbon monoxide oxidation

Mixed Metal-Antimony Oxide Nanocomposites: Low pH Water Oxidation Electrocatalysts with Outstanding Durability at Ambient and Elevated Temperatures

Detection and Characterization of Mononuclear Pd(I) Complexes

49 results in Keywords: X-ray absorption Spectroscopy