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Theoretical and Computational Chemistry

Working Paper

Investigating Tetrel based Neutral Frustrated Lewis Pairs for Hydrogen Activation

Pallavi Sarkar, Shubhajit Das, Swapan K. Pati

Version 1 posted 28 June 2021

381

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Theoretical and Computational Chemistry

Working Paper

Molecular structure, chemical reactivity and molecular docking studies of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-[3-(4-benzylpiperazine-1-yl)propyl]-4-azatricyclo[5.2.1.02,6] dec-8-ene-3, 5-dione

P. K. Ranjith, C. Yohannan Panicker, B. Sureshkumar, Stevan Armakovic, Sanja. J. Armakovic, C. Van Alsenoy, P. L. ANTO

Version 1 posted 14 February 2022

223

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Theoretical and Computational Chemistry

Working Paper

Spectroscopic investigations, DFT calculations, molecular docking and MD simulations of 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid.

P. K. Ranjith, Angel Ignatious, C. Yohannan Panicker, B. Sureshkumar, Stevan Armakovic, Sanja. J. Armakovic, C. Van Alsenoy, P. L. ANTO

Version 1 posted 11 February 2022

519

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Catalysis

Working Paper

First Principles Approach to Extracting Chemical Information from X-Ray Absorption Near-Edge Spectra of Ga-Containing Materials

Kyle Groden, FERNANDO D. VILA, Li Li, Simon Bare, Susannah Scott, Jean-Sabin McEwen

Version 1 posted 30 September 2021

402

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Nanoscience

Working Paper

The Interaction between TEMPO Radicals and Gold Surfaces

Haitao Zhang, Carmen Herrmann

Version 1 posted 30 November 2022

229

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1

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Catalysis

Working Paper

Impact of Applied Potential on the Facet Ratio and Size of Ir and Cu Catalysts

Peshala Jayamaha, Lichang Wang

Version 1 posted 19 November 2024

109

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Materials Science

Working Paper

The Effect of Electric Field on the Frontier Orbitals of Organic Small Molecules: DFT Studies of Triphenylamine Derivatives

Benjamin Parks, Lichang Wang

Version 1 posted 18 December 2024

39

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Materials Science

Working Paper

DFT Studies on the Effects of Functionalization on the Electronic and Optical Properties of 2,7-di-(N,N-diphenylamino)-9,9-dimethyl-9H-fluorene

Benjamin Parks, Lichang Wang

Version 1 posted 12 December 2024

37

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Catalysis

Working Paper

In situ Visualization of Cluster-mediated Oxidation Dynamics and Kinetics on Cu(111)

Hao Chen, Matthew T. Curnan, qingfei Liu, Yunjian Ling, Jiayu Lv, Yangsheng Li, Wugen Huang, Changbao Zhao, Rui Wang, Zhongmiao Gong, Yi Cui, Jeong Woo Han, Judith C. Yang, Wissam A. Saidi, Miquel Salmeron, Fan Yang

Version 2 posted 16 July 2024

451

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Analytical Chemistry

Working Paper

Discovery and Identification of New Amino Acid-Conjugated Bile Acids by Polarity-Switching Multiple Reaction Monitoring Mass Spectrometry

Yan-Zhen Wang, Peng-Cheng Mei, Pei-Rong Bai, Na An, Jin-Gang He, Jie Wang, Quan-Fei Zhu, Yu-Qi Feng

Version 1 posted 21 June 2022

548

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Refine Search

78 results in NCA, OCA, DFT, Amino acid, Acid scavenger in Keywords: NCA, OCA, DFT, Amino acid, Acid scavenger

Investigating Tetrel based Neutral Frustrated Lewis Pairs for Hydrogen Activation

Molecular structure, chemical reactivity and molecular docking studies of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-[3-(4-benzylpiperazine-1-yl)propyl]-4-azatricyclo[5.2.1.02,6] dec-8-ene-3, 5-dione

Spectroscopic investigations, DFT calculations, molecular docking and MD simulations of 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid.

First Principles Approach to Extracting Chemical Information from X-Ray Absorption Near-Edge Spectra of Ga-Containing Materials

The Interaction between TEMPO Radicals and Gold Surfaces

Impact of Applied Potential on the Facet Ratio and Size of Ir and Cu Catalysts

The Effect of Electric Field on the Frontier Orbitals of Organic Small Molecules: DFT Studies of Triphenylamine Derivatives

DFT Studies on the Effects of Functionalization on the Electronic and Optical Properties of 2,7-di-(N,N-diphenylamino)-9,9-dimethyl-9H-fluorene

In situ Visualization of Cluster-mediated Oxidation Dynamics and Kinetics on Cu(111)

Discovery and Identification of New Amino Acid-Conjugated Bile Acids by Polarity-Switching Multiple Reaction Monitoring Mass Spectrometry

78 results in Keywords: NCA, OCA, DFT, Amino acid, Acid scavenger