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1-10 of 101 results for quantum chemistry

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Select article: Computational Aspects of Combinatorial Quantum Chemistry

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Research article

First published 2001-2

Computational Aspects of Combinatorial Quantum Chemistry

Paul G. Mezey

Journal of Computational Methods in Sciences and Engineering

Select article: Automated Quantum Chemistry Based Molecular Dynamics Simulations of Electron Ionization Induced Fragmentations of the Nucleobases Uracil,Thymine,Cytosine,and Guanine

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Research article

First published 2015-6

Automated Quantum Chemistry Based Molecular Dynamics Simulations of Electron Ionization Induced Fragmentations of the Nucleobases Uracil,Thymine,Cytosine,and Guanine

Christoph Alexander Bauer, Stefan Grimme

European Journal of Mass Spectrometry

Select article: Quantum chemistry calculation for isopropyl nitrate hydrolysis reaction

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Research article

First published 2018-2

Quantum chemistry calculation for isopropyl nitrate hydrolysis reaction

Yong-Kang Chen, Ming-Hua Chen, Zhen-Tao An [...]

Journal of Computational Methods in Sciences and Engineering

Select article: Quantum mechanochemistry understanding of tribochemical reactions

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Review article

First published 2009-9

Quantum mechanochemistry understanding of tribochemical reactions

S. H. Li, V. Palekar

Tribology - Materials,Surfaces & Interfaces

Select article: Quantum Dots in Peroxidase-like Chemistry and Formamide-Based Hot Spring Synthesis of Nucleobases

Open access

Research article

First published 2022-05

Quantum Dots in Peroxidase-like Chemistry and Formamide-Based Hot Spring Synthesis of Nucleobases

Lukáš Nejdl, Lukáš Petera, Judit Šponer [...]

Astrobiology

Select article: Computation of Rate Constants for Some Chlorination Reactions of Mercury Atoms during Combustion

Free access

Research article

First published 2012-9

Computation of Rate Constants for Some Chlorination Reactions of Mercury Atoms during Combustion

Wang Qing, Yang Bowen, Bai Jingru

Progress in Reaction Kinetics and Mechanism

Select article: Study of the Structure of N-Vinylsuccinimide by Quantum Chemistry Methods

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Research article

First published 2007-3

Study of the Structure of N-Vinylsuccinimide by Quantum Chemistry Methods

E. V. Sivtsov, N. A. Lavrov

International Polymer Science and Technology

Select article: A quantum chemistry investigation of hydrogen abstraction from borazanaphthalene

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Research article

First published 2025

A quantum chemistry investigation of hydrogen abstraction from borazanaphthalene

Maryam Hajipour, Reza Ghiasi, Sahar Baniyaghoob

Main Group Chemistry

Select article: Kinetic and Quantum Chemical Studies on the Esterification of Acetic Acid with N-Butanol Catalysed by a Nay Zeolite-Supported Organophosphonic Acid

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Research article

First published 2011-8

Kinetic and Quantum Chemical Studies on the Esterification of Acetic Acid with N-Butanol Catalysed by a Nay Zeolite-Supported Organophosphonic Acid

Lei Chen, Ping Yin, Yucai Hu [...]

Progress in Reaction Kinetics and Mechanism

Select article: Theoretical and technical advancements of near-infrared spectroscopy and its operational impact in industry

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Research article

First published 2017-12

Theoretical and technical advancements of near-infrared spectroscopy and its operational impact in industry

Christian W Huck

NIR news

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