Quantum computational investigation into structural, spectroscopic, topological and electronic properties of L-histidinium-L-tartrate hemihydrate: Nonlinear optical organic single crystal

Quantum computational investigation into structural, spectroscopic, topological and electronic properties of L-histidinium-L-tartrate hemihydrate: Nonlinear optical organic single crystal

For the first time, a systematic investigation of optimization in the geometrical, vibrational, natural bonding orbital (NBO), electronic, linear and nonlinear optical properties, and Hirshfeld surface analysis for the L-histidinium-l-tartrate hemihydrate (HT) crystal is reported by employing the de...

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Bibliographic Details
Main Authors: N. Kanagathara, V.J. Thanigaiarasu, V. Ragavendran, M.K. Marchewka, L. Saravanan, An-Ya Lo
Format: Article
Language:English
Published: Elsevier 2023-04-01
Series:Heliyon
Subjects:
DFT
NBO
HOMO-LUMO
Hyperpolarizability
Hirshfeld
Online Access:http://www.sciencedirect.com/science/article/pii/S2405844023020868

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http://www.sciencedirect.com/science/article/pii/S2405844023020868

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