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Department of Chemistry

 
From sticky-hard-sphere to Lennard-Jones-type clusters
L Trombach, RS Hoy, DJ Wales, P Schwerdtfeger
– Physical Review E
(2018)
97,
043309
Validating the validation: reanalyzing a large-scale comparison of deep learning and machine learning models for bioactivity prediction.
MC Robinson, RC Glen, AA Lee
– J Comput Aided Mol Des
(2020)
Counterion-trapped-molecules: from high polarity and enriched IR spectra to induced isomerization
FY Naumkin, DJ Wales
– Chemphyschem
(2020)
cphc.201901112
Symmetry in Multiple Self-Consistent-Field Solutions of Transition-Metal Complexes.
BC Huynh, AJW Thom
– Journal of Chemical Theory and Computation
(2020)
acs.jctc.9b00900
Multifunnel energy landscapes for phosphorylated translation repressor 4E-BP2 and its mutants.
W Kang, F Jiang, Y-D Wu, DJ Wales
– J Chem Theory Comput
(2019)
16,
800
Structural transitions in the RNA 7SK 5' hairpin and their effect on HEXIM binding.
K Röder, G Stirnemann, A-C Dock-Bregeon, DJ Wales, S Pasquali
– Nucleic acids research
(2020)
48,
373
A multifunnel energy landscape encodes the competing $\alpha$-helix and $\beta$-hairpin conformations for a designed peptide
D Chakraborty, Y Chebaro, DJ Wales
– Physical chemistry chemical physics : PCCP
(2020)
22,
1359
Electromechanics of the liquid water vapour interface
C Zhang, M Sprik
– arXiv:1912.10540v1
Which quantum statistics–classical dynamics method is best for water?
RL Benson, G Trenins, SC Althorpe
– Faraday discussions
(2019)
221,
350
Unbiasing the initiator approximation in full configuration interaction quantum Monte Carlo.
K Ghanem, AY Lozovoi, A Alavi
– J Chem Phys
(2019)
151,
224108
Flip rearrangement in the water pentamer: Analysis of electronic structure
T Xu, X Bin, SR Kirk, DJ Wales, S Jenkins
– International Journal of Quantum Chemistry
(2019)
ARTN e26124
Nested basin-sampling.
M Griffiths, DJ Wales
– J Chem Theory Comput
(2019)
15,
6865
Zero-point energy and tunnelling: general discussion
SC Althorpe, AM Alvertis, W Barford, RL Benson, I Burghardt, S Giannini, S Habershon, S Hammes-Schiffer, S Hay, S Iyengar, A Kelly, K Komarova, J Lawrence, Y Litman, C Martens, RJ Maurer, D Plant, M Rossi, K Sakaushi, A Schile, S Sturniolo, DP Tew, G Trenins, G Worth
– Faraday Discussions
(2019)
221,
478
KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images.
I Cortes-Ciriano, A Bender
– Journal of cheminformatics
(2019)
11,
41
Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity
CHG Allen, LH Mervin, SY Mahmoud, A Bender
– J Cheminform
(2019)
11,
36
A comparative study using state-of-the-art electronic structure theories on solid hydrogen phases under high pressures
K Liao, XZ Li, A Alavi, A Grüneis
– npj Computational Materials
(2019)
5,
110
An Organic-Inorganic Hybrid Exhibiting Electrical Conduction and Single-Ion-Magnetism.
Y Shen, G Cosquer, H Ito, DC Izuogu, AJW Thom, T Ina, T Uruga, T Yoshida, S Takaishi, BK Breedlove, Z-Y Li, M Yamashita
– Angewandte Chemie (International ed. in English)
(2019)
An Organic‐Inorganic Hybrid Exhibiting Electrical Conduction and Single‐Ion‐Magnetism
Y Shen, G Cosquer, H Ito, DC Izuogu, AJW Thom, T Ina, T Uruga, T Yoshida, S Takaishi, BK Breedlove, Z-Y Li, M Yamashita
– Angewandte Chemie
(2019)
ange.201910523
Transforming the Accuracy and Numerical Stability of ReaxFF Reactive Force Fields.
D Furman, DJ Wales
– Journal of Physical Chemistry Letters
(2019)
10,
7215
Tunneling Splittings in Water Clusters from Path Integral Molecular Dynamics.
CL Vaillant, DJ Wales, SC Althorpe
– J Phys Chem Lett
(2019)
10,
7300