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MiMiC: Multiscale Modeling in Computational Chemistry

Ursula Röthlisberger, Simone Meloni, Martin Peter Bircher, Viacheslav Bolnykh
2020
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Ursula Röthlisberger, Simone Meloni, Martin Peter Bircher, Viacheslav Bolnykh
2020
Journal Articles

Official source

Related publications (6)

https://infoscience.epfl.ch/entities/publication/9e9d3faa-6b35-455d-a5e9-cde514618ef1

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Related publications (6)

Nanoscale size effects in α-FAPbI3 evinced by large-scale ab initio simulations

Virginia Carnevali, Nikolaos Lempesis, Vladislav Slama, Andrea Vezzosi

FUNDACIO DE LA COMUNITAT VALENCIANA SCITO2025

Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach

Ursula Röthlisberger, Sophia Kathryn Johnson

Base excision repair enzymes (BERs) detect and repair oxidative DNA damage with efficacy despite the small size of the defects and their often only minor structural impact. A charge transfer (CT) model for rapid scanning of DNA stretches has been evoked to ...

Swiss Chemical Soc2024

Atomic-Level Structure of Zinc-Modified Cementitious Calcium Silicate Hydrate

Karen Scrivener, David Lyndon Emsley, Paul Bowen, Manuel Cordova, Pinelopi Moutzouri, Amrit Venkatesh, Ziga Casar, Anna Morales Melgares

It has recently been demonstrated that the addition of zinc can enhance the mechanical strength of tricalcium silicates (C3S) upon hydration, but the structure of the main hydration product of cement, calcium silicate hydrate (C-S-H), in zinc modified form ...

AMER CHEMICAL SOC2022