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Theoretical and Computational Chemistry

Working Paper

Translating the Molecules: Adapting Neural Machine Translation to Predict IUPAC Names from a Chemical Identifier

Jennifer Handsel, Brian Matthews, Nicola Knight, Simon Coles

Version 1 posted 08 March 2021

512

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1

Citations

Inorganic Chemistry

Working Paper

[CrIII8NiII6]n+ Heterometallic Coordination Cubes

Helen O'Connor, Sergio Sanz, Aaron Scott, Mateusz Pitak, Wim Klooster, Simon Coles, Nicholas Chilton, Eric J. L. McInnes, Paul J. Lusby, Hogni Weihe, Stergios Piligkos, Euan Brechin

Version 1 posted 27 January 2021

204

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Organic Chemistry

Working Paper

b,b-Directly Linked Porphyrin Rings: Synthesis, Photophysical Properties and Fullerene Binding

Qiang Chen, Amber Thompson, Kirsten Christensen, Peter Horton, Simon Coles, Harry Anderson

Version 1 posted 24 April 2023

320

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Organic Chemistry

Working Paper

Solution Synthesis of N = 8 Armchair Graphene Nanoribbons with High Charge Carrier Mobility

Xuelin Yao, Heng Zhang, Fanmiao Kong, Masanari Okuno, Peter N. Horton, Simon J. Coles, Lapo Bogani, Mischa Bonn, Hai I. Wang, Klaus Müllen, Akimitsu Narita

Version 1 posted 29 March 2023

478

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Theoretical and Computational Chemistry

Working Paper

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

Simon Boothroyd, Pavan Kumar Behara, Owen Madin, David Hahn, Hyesu Jang, Vytautas Gapsys, Jeffrey Wagner, Joshua Horton, David Dotson, Matthew Thompson, Jessica Maat, Trevor Gokey, Lee-Ping Wang, Daniel Cole, Michael Gilson, John Chodera, Christopher Bayly, Michael Shirts, David Mobley

Version 2 posted 10 January 2023

1,356

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1

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Inorganic Chemistry

Working Paper

Enhanced Coherence by Coupling Spins through a Delocalized π-System: Vanadyl Porphyrin Dimers

Iago Pozo, Zhijie Huang, Federico Lombardi, Dimitris Alexandropoulos, Fanmiao Kong, Michael Slota, Jie-Ren Deng, Wojciech Stawski, Peter Horton, Simon Coles, William Myers, Lapo Bogani, Harry Anderson

Version 2 posted 18 April 2023

1,155

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2

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Biological and Medicinal Chemistry

Working Paper

Discovery of red-shifting mutations in firefly luciferase using high-throughput biochemistry

Clair M. Colee, Nicole M. Oberlag, Marcell Simon, Owen S. Chapman, Lyndsey C. Flanagan, Edison S. Reid-McLaughlin, Jordan A. Gewing-Mullins, Synaida Maiche, Devi F. Patel, Andre R.O. Cavalcanti, Aaron M. Leconte

Version 2 posted 11 December 2023

134

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Inorganic Chemistry

Working Paper

Exploiting Host-Guest Chemistry to Manipulate Magnetic Interactions in Metallosupramolecular M4L6 Tetrahedral Cages

Aaron Scott, Julia Vallejo, Arup Sarkar, Lucy Smythe, Emma Regincós Martí, Gary Nichol, Wim Klooster, Simon Coles, Mark Murrie, Rajaraman Gopalan, Stergios Piligkos, Paul J. Lusby, Euan Brechin

Version 1 posted 08 February 2021

209

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Polymer Science

Working Paper

Insertion of Degradable Thioester Linkages into Styrene and Methacrylate Polymers

Matthew Rix, Samuel Higgs, Eleanor Dodd, Simon Coles, Nathaniel Bingham, Peter Roth

Version 1 posted 10 January 2022

689

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8

Citations

Theoretical and Computational Chemistry

Working Paper

A transferable double exponential potential for condensed phase simulations of small molecules

Joshua Horton, Simon Boothroyd, Pavan Behara, David Mobley, Daniel Cole

Version 1 posted 06 March 2023

434

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Refine Search

16 results in Simon Coles in Authors: Simon Coles

Translating the Molecules: Adapting Neural Machine Translation to Predict IUPAC Names from a Chemical Identifier

[CrIII8NiII6]n+ Heterometallic Coordination Cubes

b,b-Directly Linked Porphyrin Rings: Synthesis, Photophysical Properties and Fullerene Binding

Solution Synthesis of N = 8 Armchair Graphene Nanoribbons with High Charge Carrier Mobility

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

Enhanced Coherence by Coupling Spins through a Delocalized π-System: Vanadyl Porphyrin Dimers

Discovery of red-shifting mutations in firefly luciferase using high-throughput biochemistry

Exploiting Host-Guest Chemistry to Manipulate Magnetic Interactions in Metallosupramolecular M4L6 Tetrahedral Cages

Insertion of Degradable Thioester Linkages into Styrene and Methacrylate Polymers

A transferable double exponential potential for condensed phase simulations of small molecules

16 results in Authors: Simon Coles