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3 results in Keywords: multi-scale modeling

Theoretical and Computational Chemistry

Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase

Rimsha Mehmood, Heather Kulik

Version 1 posted 18 February 2020

738

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Materials Chemistry

Predicting ion diffusion from the shape of potential energy landscapes

Hannes Gustafsson, Melania Kozdra, Berend Smit, Senja Barthel, Amber Mace

Version 1 posted 18 October 2023

213

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Theoretical and Computational Chemistry

Modeling, screening, and techno-economic evaluation of metal-organic frameworks for boil-off gas capture during intercontinental transportation of LNG

Sunghyun Yoon, Haneul Mun, Seongbin Ga, Jinwoo Park, Inkyu Lee, YONGCHUL CHUNG

Version 1 posted 05 November 2024

123

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