Erna Katharina Wieduwilt - Dissemin

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All papers authored by Erna Katharina Wieduwilt

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2023 Erna K. Wieduwilt

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, Roberto A. Boto

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, Giovanni Macetti, Rubén Laplaza

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, Julia Contreras-García

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, Alessandro Genoni

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Extracting Quantitative Information at Quantum Mechanical Level from Noncovalent Interaction Index Analyses

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2022 Daniel Duvinage

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, Erna K. Wieduwilt

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, Lorraine A. Malaspina, Alison J. Edwards

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, Enno Lork, Stefan Mebs

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, Simon Grabowsky

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, Jens Beckmann

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Nickel and Palladium Complexes of a PP(O)P Pincer Ligand Based upon a peri-Substituted Acenaphthyl Scaffold and a Secondary Phosphine Oxide

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Andrea Daolio

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, Erna K. Wieduwilt

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, Alessandro Genoni

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, Giuseppe Resnati

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, Giancarlo Terraneo

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The N,N,N-trimethylammonium moiety as tetrel bond donor site: crystallographic and computational studies

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2021 Giovanni Macetti

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, Erna K. Wieduwilt

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, Alessandro Genoni

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QM/ELMO: A Multi-Purpose Fully Quantum Mechanical Embedding Scheme Based on Extremely Localized Molecular Orbitals

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Erna K. Wieduwilt

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, Giovanni Macetti

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, Rebecca Scatena

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, Alessandro Genoni

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Extending Libraries of Extremely Localized Molecular Orbitals to Metal Organic Frameworks: A Preliminary Investigation

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Erna K. Wieduwilt

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, Jean-Charles Boisson, Giancarlo Terraneo

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, Alessandro Genoni

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A Step toward the Quantification of Noncovalent Interactions in Large Biological Systems: The Independent Gradient Model-Extremely Localized Molecular Orbital Approach

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2020 Erna K. Wieduwilt

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, Giovanni Macetti

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, Alessandro Genoni

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Climbing Jacob’s Ladder of Structural Refinement: Introduction of a Localized Molecular Orbital-Based Embedding for Accurate X-ray Determinations of Hydrogen Atom Positions

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Florian Kleemiss

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, Erna K. Wieduwilt

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, Ming W. Shi, Scott G. Stewart

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, Dylan Jayatilaka

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, Michael J. Turner, Kunihisa Sugimoto

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, Eiji Nishibori

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, Tanja Schirmeister

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, Thomas C. Schmidt

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, Simon Grabowsky

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Similarities and differences between crystal and enzyme environmental effects on the electron density of drug molecules

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Erna K. Wieduwilt

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, Giovanni Macetti, Lorraine A. Malaspina

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, Dylan Jayatilaka, Simon Grabowsky, Alessandro Genoni

Post-Hartree-Fock methods for Hirshfeld atom refinement: are they necessary? Investigation of a strongly hydrogen-bonded molecular crystal

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Giovanni Macetti

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, Erna K. Wieduwilt

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, Xavier Assfeld

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, Alessandro Genoni

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Localized Molecular Orbital-Based Embedding Scheme for Correlated Methods

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David Arias-Olivares, Erna K. Wieduwilt

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, Julia Contreras-García

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, Alessandro Genoni

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NCI-ELMO: A New Method To Quickly and Accurately Detect Noncovalent Interactions in Biosystems

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