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Molecular Simulation Volume 48, 2022 - Issue 15
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DFT simulation of barrier heights, infrared and Raman spectra, and investigation of vibrational characteristics of 2-((2-aminopyridin-3-yl) methylene) hydrazinecarbothioamide and its N-methyl variant

K. Srishailama Department of Physics, SR University, Warangal, India;b Department of Physics, S R Engineering College, Warangal, India;e Department of Physics, Kakatiya University, Warangal, India
,
K. Ramaiahc Chemistry Division, H&S Department, CVR College of Engineering, Hyderabad, India;d Department of Chemistry, National Institute of Technology, Warangal, India
,
K. Laxma Reddyd Department of Chemistry, National Institute of Technology, Warangal, India
,
B. Venkatram Reddye Department of Physics, Kakatiya University, Warangal, IndiaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0001-6516-7731
ORCID Icon &
G. Ramana Raoe Department of Physics, Kakatiya University, Warangal, India
Pages 1315-1329 | Received 19 Oct 2021, Accepted 21 May 2022, Published online: 13 Jun 2022

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L. Ravindranath, K. Srishailam & B. Venkatram Reddy. (2023) Experimental and DFT Quantum Chemical Studies on Structural, Vibrational and Molecular Properties of Some Substituted 4-Phenylphenols. Polycyclic Aromatic Compounds 43:10, pages 9233-9268.
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Articles from other publishers (2)

K. Srishailam, A. Balakrishna, B. Venkatram Reddy & G. Ramana Rao. (2023) Insights into structural and vibrational characteristics of 1-methoxy-4-[2-(phenylsulfonyl)vinyl]benzene: an application of experimental vibrational spectroscopy and density functional theory*. Journal of Molecular Structure, pages 135572.
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Gaddam Ramesh, P. Venkata Ramana Rao, K. Srishailam & B. Venkatram Reddy. (2023) Pyridinecarboxaldehydes: Structures, Vibrational Assignments and Molecular Characteristics Using Experimental and Theoretical Methods. Brazilian Journal of Physics 53:2.
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