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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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Nanoscience

Working Paper

Raman Tweezers for Tire and Road Wear Micro- and Nanoparticles analysis

Gillibert Raymond, Alessandro Magazzù, Agnese Callegari, David Brente Ciriza, Foti Antonino, Maria Grazia Donato, Onofrio M. Maragò, Giovanni Volpe, Marc Lamy de La Chapelle, Fabienne Lagarde, Pietro Giuseppe Gucciardi

Version 2 posted 11 October 2021

537

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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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88 results in Spectrokinetics, Raman Spectroscopy, X-ray Absorption Spectroscopy, DFT, Partial Methane Oxidation in Keywords: Spectrokinetics, Raman Spectroscopy, X-ray Absorption Spectroscopy, DFT, Partial Methane Oxidation

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

Raman Tweezers for Tire and Road Wear Micro- and Nanoparticles analysis

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)

88 results in Keywords: Spectrokinetics, Raman Spectroscopy, X-ray Absorption Spectroscopy, DFT, Partial Methane Oxidation