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Recent Publications from the Theory Research Interest Group

A study of the dense Uniform Electron Gas with high orders of Coupled Cluster
VA Neufeld, AJW Thom
– Journal of Chemical Physics
(2017)
147,
Structure and Thermodynamics of Metal Clusters on Atomically Smooth Substrates
M Eckhoff, D Schebarchov, DJ Wales
– J Phys Chem Lett
(2017)
8,
5402
Water adsorption on the P-rich GaP(100) surface: Optical spectroscopy from first principles
MM May, M Sprik
– arXiv:1710.08194
Multifunctional energy landscape for a DNA G-quadruplex: An evolved molecular switch.
T Cragnolini, D Chakraborty, J Šponer, P Derreumaux, S Pasquali, DJ Wales
– The Journal of Chemical Physics
(2017)
147,
152715
Properties of kinetic transition networks for atomic clusters and glassy solids.
JWR Morgan, D Mehta, DJ Wales
– Physical chemistry chemical physics : PCCP
(2017)
19,
25498
Pharmacological targeting of apelin impairs glioblastoma growth
E Harford-Wright, G Andre-Gregoire, KA Jacobs, L Treps, S Le Gonidec, HM Leclair, S Gonzalez-Diest, Q Roux, F Guillonneau, D Loussouarn, L Oliver, FM Vallette, F Foufelle, P Valet, AP Davenport, RC Glen, N Bidere, J Gavard
– Brain
(2017)
140,
2939
Exploiting sparsity in free energy basin-hopping
KH Sutherland-Cash, RG Mantell, DJ Wales
– Chemical Physics Letters
(2017)
685,
288
Towards the mode of action of Strobilanthes crispus through integrated computational and experimental analyses
KK Wong, LH Mervin, A Mazzolari, A Bender, NS Yaacob
– Journal of Plant Biochemistry and Biotechnology
(2017)
26,
451
Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion.
CJC Scott, AJW Thom
– The Journal of chemical physics
(2017)
147,
124105
Machine learning techniques for improving prediction of unplanned intensive care readmission
A Ercole, T Desautels, R Das, J Calvert, M Trivedi, C Summers, D Wales
(2017)
Prediction of early unplanned intensive care unit readmission in a UK tertiary care hospital: a cross-sectional machine learning approach.
T Desautels, R Das, J Calvert, M Trivedi, C Summers, DJ Wales, A Ercole
– BMJ open
(2017)
7,
e017199
Charge compensation at the interface between the polar NaCl(111) surface and a NaCl aqueous solution
T Sayer, C Zhang, M Sprik
– The Journal of chemical physics
(2017)
147,
104702
Optimal Alignment of Structures for Finite and Periodic Systems.
M Griffiths, SP Niblett, DJ Wales
– Journal of Chemical Theory and Computation
(2017)
13,
4914
Fast, Quantitative and Variant Enabled Mapping of Peptides to Genomes.
CN Schlaffner, GJ Pirklbauer, A Bender, JS Choudhary
– Cell Syst
(2017)
5,
152
Fragment-Based Drug Discovery of Phosphodiesterase Inhibitors
F Svensson, A Bender, D Bailey
– J Med Chem
(2017)
Towards understanding polyol additive effects on the pH shift-induced aggregation of a monoclonal antibody using high throughput screening and quantitative structure-activity modeling
O-O Oyetayo, O Méndez-Lucio, A Bender, H Kiefer
– Int J Pharm
(2017)
530,
165
Molecular Simulation of Thermo-osmotic Slip
R Ganti, Y Liu, D Frenkel
– Phys Rev Lett
(2017)
119,
038002
Optimal multivalent targeting of membranes with many distinct receptors.
T Curk, J Dobnikar, D Frenkel
– Proceedings of the National Academy of Sciences of the United States of America
(2017)
114,
7210
Energy landscapes and dynamics of glycine on Cu(110)
M Sacchi, DJ Wales, SJ Jenkins
– Phys. Chem. Chem. Phys.
(2017)
19,
16600
Exploring biomolecular energy landscapes.
JA Joseph, K Röder, D Chakraborty, RG Mantell, DJ Wales
– Chemical communications (Cambridge, England)
(2017)
53,
6974