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Quantum chemistry calculations

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4 results in Keywords: Quantum chemistry calculations

Physical Chemistry

Unknown Knowns: Case Studies in Uncertainties in the Computation of Thermochemical Parameters

Version 1 posted 25 November 2020

321

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Theoretical and Computational Chemistry

Combined Graph/relational Database Management System for Calculated Chemical Reaction Pathway Data

Timur Gimadiev, Ramil Nugmanov, Dinar Batyrshin, Timur Madzhidov, Satoshi Maeda, Pavel Sidorov, Alexandre Varnek

Version 1 posted 23 October 2020

812

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Theoretical and Computational Chemistry

Photophysical property and optical nonlinearity of cyclo[18]carbon (C18) precursors, C18-(CO)n (n = 2, 4, and 6): Focusing on the effect of carbonyl (-CO) groups

Xia Wang, Zeyu Liu, Xiufen Yan, Tian Lu, Haowei Wang, Weiwei Xiong

Version 1 posted 20 September 2021

309

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Physical Chemistry

Multi-type Electronic Interactions in Precursor Solutions of Molecular Doped P3HT Polymer

Vandana Tiwari, Xin Li, Zheng Li, Ian Jacobs, Hong-Guang Duan, Henning Sirringhaus, R. J. Dwayne Miller, Ajay Jha

Version 1 posted 21 July 2023

334

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