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Research article

First published 2023-2

Quantum chemistry calculation and experimental research on the component proportion of black disperse dye

Jingsi Qiu, Yue Liu

Textile Research Journal

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Research article

First published 2007-9

Density functional study of the structural and electronic properties of aluminium-lithium clusters

J.I. Martínez, A. Castro, J.A. Alonso

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2004-8

Density functional calculations of the frequency-dependent optical rotation: Comparison of theory and experiment for the gas phase

C. Diedrich, S. Causemann, S. Grimme

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2015-12

Syntheses and Structures of Pseudo-Mauveine Picrate and 3-Phenylamino-5-(2-Methylphenyl)-7-Amino-8-Methylphenazinium Picrate Ethanol Mono-Solvate: The First Crystal Structures of a Mauveine Chromophore and a Synthetic Derivative

M. John Plater, William T. A. Harrison, Henry S. Rzepa

Journal of Chemical Research

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Research article

First published 2020-1

New yellow/orange-emitting heteroleptic iridium(III) complexes with 5,7-difluoro-2-phenylbenzothiazole ligand

De-Kun Jing, Han-Ru Xu, Xiao-Han Yang [...]

Journal of Chemical Research

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Research article

First published 2007-9

Comparison of van der Waals coefficient C 6 of sodium clusters obtained via spherical jellium background model and all-electron ab initio method

Arup Banerjee, Manoj K. Harbola

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2020-3

3-(Hydroxyimino)imidazo[1,2- a ]pyridin-2(3 H )-ylidene)-1-arylethanones as new red heterocyclic dyes: Synthesis,spectral studies,quantum-chemical investigations,and antibacterial activities

Nazanin Poormirzaei, Mehdi Pordel, Elnaz Yaghoobi [...]

Journal of Chemical Research

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Research article

First published 2017-3

Synthesis of New Dyes from Imidazo[1,2-a]Pyridine: Tautomerism,Spectroscopic Characterisation,DFT/TD-DFT Calculations,Atoms in Molecules Analyses and Antibacterial Activities

Samaneh Mohammadi, Mehdi Pordel, Sadegh Allameh [...]

Journal of Chemical Research

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Other

First published 2011-8

Combined experimental and simulation study of the cure kinetics of DCPD

Michael Aldridge, Chandreshekar Shankar, Changgua Zhen [...]

Journal of Composite Materials

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Research article

First published 2004-8

Real-space computational methods for linear and nonlinear polarizabilities

Jun-Ichi Iwata, Kazuhiro Yabana, George F. Bertsch

Journal of Computational Methods in Sciences and Engineering

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