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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

194

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Theoretical and Computational Chemistry

Working Paper

Spectroscopic characterization, docking studies and reactive properties by DFT calculations of halogen substituted 6-Chloro-N-(3-iodo-4-methylphenyl)-pyrazine-2-carboxamide with MD simulations.

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

Version 1 posted 18 February 2022

232

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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 1 posted 08 June 2023

261

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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

346

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Physical Chemistry

Working Paper

Understanding the effect of doping on the charging performance of the Li-O2 battery: the role of hole polarons and lithium vacancies

Henry Andres Cortés Páez, John Faber Zapata Cardona, María Andrea Barral, Laura Veronica Vildosola

Version 1 posted 29 June 2021

257

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Analytical Chemistry

Working Paper

DFT studies of binding of fluoride anions with silyl-fluorescein derivatives

Krishanthi Weerasinghe, Lichang Wang

Version 1 posted 18 May 2023

79

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Catalysis

Review

Tuning Selectivity in the Direct Conversion of Methane to Methanol: Bimetallic Synergistic Effects on the Cleavage of C-H and O-H Bonds over NiCu/CeO2 Catalysts

Pablo G. Lustemberg, Sanjaya D. Senanayake, José A. Rodriguez, M. Verónica Ganduglia-Pirovano

Version 1 posted 06 June 2022

158

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Analytical Chemistry

Working Paper

Comparative DFT studies of UV-vis and fluorescence spectra of diphenylamino-nitro-trans-stilbene

Junpeng Zhuang, Lichang Wang

Version 1 posted 13 June 2023

124

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Nanoscience

Working Paper

Theoretical Studies of Silver Clusters

Jennifer Yukna, Lichang Wang

Version 1 posted 07 December 2022

115

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Theoretical and Computational Chemistry

Working Paper

Water Interaction with Fe2NiP Schreibersite (110) Surface: a Quantum Mechanical Atomistic Perspective

Stefano Pantaleone, Marta Corno, Albert Rimola, Nadia Balucani, Piero Ugliengo

Version 1 posted 11 January 2022

124

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67 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

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 characterization, docking studies and reactive properties by DFT calculations of halogen substituted 6-Chloro-N-(3-iodo-4-methylphenyl)-pyrazine-2-carboxamide with MD simulations.

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

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

Understanding the effect of doping on the charging performance of the Li-O2 battery: the role of hole polarons and lithium vacancies

DFT studies of binding of fluoride anions with silyl-fluorescein derivatives

Tuning Selectivity in the Direct Conversion of Methane to Methanol: Bimetallic Synergistic Effects on the Cleavage of C-H and O-H Bonds over NiCu/CeO2 Catalysts

Comparative DFT studies of UV-vis and fluorescence spectra of diphenylamino-nitro-trans-stilbene

Theoretical Studies of Silver Clusters

Water Interaction with Fe2NiP Schreibersite (110) Surface: a Quantum Mechanical Atomistic Perspective

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