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Physical Chemistry

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Theoretical and Computational Chemistry

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Working Paper

(4)

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Over 3 years

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Keywords

quantum chemistry calculation

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4 results in Keywords: quantum chemistry calculation

Theoretical and Computational Chemistry

Influence of Amylose Size on the Structure and NMR Spectrum of Amylose-Palmitic Acid Complexes. Insight from Classical Molecular Dynamics Simulations and DFT Quantum Chemical Computations.

Adrien Schahl, Valérie Réat, franck jolibois

Version 1 posted 16 October 2019

359

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Theoretical and Computational Chemistry

Virtual Excited State Reference for the Discovery of Electronic Materials Database (VERDE Materials DB): An Open-Access Resource for Ground and Excited State Properties of Organic Molecules

Biruk Abreha, Snigdha Agarwal, Ian Foster, Ben Blaiszik, Steven Lopez

Version 2 posted 16 October 2019

905

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Physical Chemistry

Optical Spectroscopy of Crystal Nucleation One Nucleus at a Time

Oscar Urquidi, Johanna Brazard, Natalie LeMessurier, Lena Simine, Takuji Adachi

Version 2 posted 11 May 2021

886

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Theoretical and Computational Chemistry

Searching Building Blocks with Large Excited-State Gaps in Five-memebered Heterocyclic Rings by Aromaticity Strategy

Version 2 posted 12 November 2021

555

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