the goodman group this list is a product of research in the Goodman Group;
it is not the official department of chemistry list of
academics or academic publications
university of cambridge  


List papers in: all subjects | Biological | Materials | Physical | Synthesis | Theory, Modelling and Informatics
David J Wales Publications


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How to make a porphyrin flip: Dynamics of asymmetric porphyrin oligomers
Cheng Shang, Julian Philpott, Nick Bampos, Paul Barker, David J Wales
PCCP DOI: 10.1039/C5CP04636J


G Repeats Responsible for Myotonic Dystrophy 1
Ilyas Yildirim, Debayan Chakraborty, Matthew D Disney, David J Wales, and George C Schatz
Journal_of_Chemical_Theory_and_Computation DOI: 10.1021/acs.jctc.5b00728


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Mapping Structural Changes in Electrode Materials: Application of the Hybrid Eigenvector-Following Density Functional Theory (DFT) Method to Layered Li 0.5 MnO 2
Ieuan D Seymour, Sudip Chakraborty, Derek S Middlemiss, David J Wales, and Clare P Grey
Chemistry_of_Materials DOI: 10.1021/acs.chemmater.5b01674


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Assembly of soft anisotropic particles into a Kagome lattice
Szilard N Fejer, David J Wales
Soft_Matter DOI: 10.1039/C5SM01191D


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, 2015-07-22, -


Equilibrium Molecular Thermodynamics from Kirkwood Sampling
Sandeep Somani, Yuko Okamoto, Andrew J Ballard, and David J Wales
Journal_of_Physical_Chemistry_B DOI: 10.1021/acs.jpcb.5b01800


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Quasi-combinatorial energy landscapes for nanoalloy structure optimisation
Dmitri Schebarchov, David J Wales
PCCP DOI: 10.1039/C5CP01198A


Structures and Energy Landscapes of Hydrated Sulfate Clusters
Lewis C Smeeton, James D Farrell, Mark T Oakley, David J Wales, and Roy L Johnston
Journal_of_Chemical_Theory_and_Computation DOI: 10.1021/acs.jctc.5b00151


Analysis of the Contrasting Pathogenicities Induced by the D222G Mutation in 1918 and 2009 Pandemic Influenza A Viruses
Cheng Shang, Chris S Whittleston, Kyle H Sutherland-Cash, and David J Wales
Journal_of_Chemical_Theory_and_Computation DOI: 10.1021/ct5010565


, 2015-05-27, -


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, 2015-10-21, -


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Energy Landscapes, Folding Mechanisms, and Kinetics of RNA Tetraloop Hairpins
Debayan Chakraborty, Rosana Collepardo-Guevara, and David J Wales
Journal_of_the_American_Chemical_Society DOI: 10.1021/ja5100756


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, 2015-08-31, -


Benchmarks for Characterization of Minima, Transition States, and Pathways in Atomic, Molecular, and Condensed Matter Systems
Samuel T Chill, Jacob Stevenson, Victor Ruehle, Cheng Shang, Penghao Xiao, James D Farrell, David J Wales, and Graeme Henkelman
Journal_of_Chemical_Theory_and_Computation DOI: 10.1021/ct5008718


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Superposition-Enhanced Estimation of Optimal Temperature Spacings for Parallel Tempering Simulations
Andrew J Ballard and David J Wales
Journal_of_Chemical_Theory_and_Computation DOI: 10.1021/ct500797a


, 2015-06-04, -


Direct Observation of Intermediates in a Thermodynamically Controlled Solid-State Dynamic Covalent Reaction
Ana M Belenguer, Giulio I Lampronti, David J Wales, and Jeremy K M Sanders
Journal_of_the_American_Chemical_Society DOI: 10.1021/ja500707z


, 2015-08-19, -


, 2015-05-21, -


, 2015-02-09, -


, 2015-07-06, -


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, 2015-03-30, -


, 2015-05-11, -


, 2015-03-30, -


, 2015-05-19, -


Energy Landscapes of Planar Colloidal Clusters
John William Roger Morgan, David J Wales
Nanoscale DOI: 10.1039/C4NR02670E


Structure and Properties of DNA in Apolar Solvents
Annalisa Arcella, Guillem Portella, Rosana Collepardo-Guevara, Debayan Chakraborty, David J Wales, and Modesto Orozco
Journal_of_Physical_Chemistry_B DOI: 10.1021/jp503816r


, 2015-09-30, -


, 2015-04-23, -


, 2015-04-23, -


, 2014-11-03, -


Design principles for Bernal spirals and helices with tunable pitch
David J Wales, Dwaipayan Chakrabarti, Halim Kusumaatmaja, Szilard Fejer
Nanoscale DOI: 10.1039/C4NR00324A


Clusters of Coarse-Grained Water Molecules
James D Farrell and David J Wales
Journal_of_Physical_Chemistry_A DOI: 10.1021/jp4119666


, 2015-05-22, -


Proton Transfer Pathways, Energy Landscape, and Kinetics in Creatine–Water Systems
Olga Ivchenko, Chris S Whittleston, Joanne M Carr, Petra Imhof, Steffen Goerke, Peter Bachert, and David J Wales
Journal_of_Physical_Chemistry_B DOI: 10.1021/jp410172k


Chemistry, Geometry, and Defects in Two Dimensions
David J Wales
ACS_Nano DOI: 10.1021/nn500645r


, 2014-10-27, -


, 2014-10-22, -


, 2014-10-21, -


A Kinetic Approach to the Sequence–Aggregation Relationship in Disease-Related Protein Assembly
Bogdan Barz, David J Wales, and Birgit Strodel
Journal_of_Physical_Chemistry_B DOI: 10.1021/jp412648u


, 2014-03-25, -


, 2014-08-06, -


, 2014-09-04, -


, 2014-04-25, -


, 2014-10-15, -


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department of chemistry University of Cambridge