Sage Journals: Discover world-class research

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Research article

First published 2017-3

Quantum chemical calculation of NIR spectra of practical materials

Christian W Huck, Krzysztof B Beć, Justyna Grabska [...]

NIR news

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Research article

First published 2009-1

Application of quantum chemical calculations to two non-trivial cases in the field of molecular spectroscopy

C. Lapouge, J.P. Cornard

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2016-11

Quantum Chemical Calculations of Basic Molecules: Alcohols and Carboxylic Acids

Krzysztof B. Beć, Marek J. Wójcik, Takahito Nakajima

NIR news

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Research article

First published 2002-8

Even-tempered Basis Sets in 4-component Quantum Chemical Calculations

Knut Fægri

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2014-2

Theoretical study of Schiff base compounds as antiwear lubricant additives: A quantum chemical calculation approach

Rashmi B Rastogi, Vinay Jaiswal, Jiya L Maurya

Proceedings of the Institution of Mechanical Engineers,Part J: Journal of Engineering Tribology

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Research article

First published 2018-2

Schiff-base derivatives as corrosion inhibitors for carbon steel materials in acid media: Quantum chemical calculations

Hong Ju, Xia Li, Ning Cao [...]

Corrosion Engineering,Science and Technology: The International Journal of Corrosion Processes and Corrosion Control

Free access

Research article

First published 2013-10

Synthesis,Crystal Structures and Quantum Chemical Calculations of 3,6-diphenyl-1,2-dihydro- and 1,4-dihydro-1,2,4,5-tetrazine derivatives

Zhen-Zhen Yang, Feng Xu, Zhong-Lu Ke [...]

Journal of Chemical Research

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Research article

First published 2025

Quantum chemical calculation of maximum absorption wavelength based on dispersed dye structure

Xuekun Xue, Lingling Hu, Yue Liu

Journal of Engineered Fibers and Fabrics

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Research article

First published 2021-2

Investigation of corona discharge ionization of barbituric acid using ion mobility spectrometry along with quantum chemical calculations

Masoumeh Ghahremani, Hafezeh Salehabadi, Hamed Bahrami [...]

European Journal of Mass Spectrometry

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Research article

First published 2016-10

Introduction of Quantum Chemical Calculation for near Infrared Spectroscopy

Yukihiro Ozaki, Mika Ishigaki, Yoshisuke Futami [...]

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