Publications by authors named "Ivan D Welsh"

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New atoms-in-molecules dispersion models for use in ab initio derived force fields.
Ivan D Welsh, Deborah L Crittenden

J Chem Phys· March 2021

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Temperature-Dependent Blue Shifting of O-H Stretching Frequencies in Crystalline Cellulose Explained.
Manuel Ferreras Moreno, Chris J Stinson, Ross G Shepherd, Ivan D Welsh, Clemens Altaner

J Phys Chem B· June 2020

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Structural investigations of molecular solutes within nanostructured ionic liquids.
Dilek Yalcin, Ivan D Welsh, Emma L Matthewman, Seongmin Paul Jun, Mikkaila Mckeever-Willis

Phys Chem Chem Phys· May 2020

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CherryPicker: An Algorithm for the Automated Parametrization of Large Biomolecules for Molecular Simulation.
Ivan D Welsh, Jane R Allison

Front Chem· June 2019

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Characterisation of N-(Octadecyl)-1,8-naphthalimide Monolayer Compression Using Molecular Dynamics and Experimental Approaches.
Ivan D Welsh, Daria Draper, Jaehwan Kim, Jonathan A Kitchen, Jane R Allison

Chem Asian J· April 2019

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Automated simultaneous assignment of bond orders and formal charges.
Ivan D Welsh, Jane R Allison

J Cheminform· March 2019

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