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Department of Chemistry

 
Modelling Electron Transfers Using Quasidiabatic Hartree-Fock States
KT Jensen, RL Benson, S Cardamone, AJW Thom
– Journal of Chemical Theory and Computation
(2018)
Developments in toxicogenomics: understanding and predicting compound-induced toxicity from gene expression data.
B Alexander-Dann, LL Pruteanu, E Oerton, N Sharma, I Berindan-Neagoe, D Módos, A Bender
– Molecular Omics
(2018)
14,
218
Special Issue on Liquid Matter 2017.
D Frenkel
– Journal of Physics: Condensed Matter
(2018)
30,
290301
Predicting Pathways between Distant Configurations for Biomolecules.
K Röder, DJ Wales
– Journal of Chemical Theory and Computation
(2018)
Synthesis of structurally diverse N-substituted quaternary carbon containing small molecules from α,α-disubstituted propargyl amino esters
N Mateu, SL Kidd, L Kalash, HF Sore, A Madin, A Bender, DR Spring
– Chemistry
(2018)
SPUTNIK: an R package for filtering of spatially related peaks in mass spectrometry imaging data.
P Inglese, G Correia, Z Takats, JK Nicholson, RC Glen
– Bioinformatics (Oxford, England)
(2018)
Addressing hysteresis and slow equilibration issues in cavity-based calculation of chemical potentials.
CR Wand, TS Totton, D Frenkel
– The Journal of chemical physics
(2018)
149,
014105
Mean-field Matsubara dynamics: Analysis of path-integral curvature effects in rovibrational spectra
G Trenins, SC Althorpe
– J. Chem. Phys.
(2018)
149,
014102
Exotic bilayer crystals in a strong magnetic field
WN Faugno, AJ Duthie, DJ Wales, JK Jain
– Physical Review B
(2018)
97,
ARTN 245424
Tunneling splittings from path-integral molecular dynamics using a Langevin thermostat
CL Vaillant, DJ Wales, SC Althorpe
– The Journal of chemical physics
(2018)
148,
234102
Evolved Minimal Frustration in Multifunctional Biomolecules
K Röder, DJ Wales
– J Phys Chem B
(2018)
Direct observation and rational design of nucleation behavior in addressable self-assembly
M Sajfutdinow, WM Jacobs, A Reinhardt, C Schneider, DM Smith
– Proceedings of the National Academy of Sciences of the United States of America
(2018)
115,
E5877
Extending in Silico Protein Target Prediction Models to Include Functional Effects.
LH Mervin, AM Afzal, L Brive, O Engkvist, A Bender
– Front Pharmacol
(2018)
9,
613
Energy Landscapes of Mini-Dumbbell DNA Octanucleotides
JS Klimavicz, K Röder, DJ Wales
– Journal of Chemical Theory and Computation
(2018)
14,
3870
Theoretical Prediction of Thermal Polarization.
P Wirnsberger, C Dellago, D Frenkel, A Reinhardt
– Phys Rev Lett
(2018)
120,
226001
Can the inhibition of cytochrome P450 in aquatic invertebrates due to azole fungicides be estimated with in silico and in vitro models and extrapolated between species?
M Gottardi, JD Tyzack, A Bender, N Cedergreen
– Aquatic toxicology (Amsterdam, Netherlands)
(2018)
201,
11
Pressure gradients fail to predict diffusio-osmosis.
Y Liu, R Ganti, D Frenkel
– Journal of Physics: Condensed Matter
(2018)
30,
205002
A Fast and Quantitative Method for Post-translational Modification and Variant Enabled Mapping of Peptides to Genomes
CN Schlaffner, GJ Pirklbauer, A Bender, JAJ Steen, JS Choudhary
– Journal of visualized experiments : JoVE
(2018)
(DOI: 10.3791/57633)
Loss surface of XOR artificial neural networks
D Mehta, X Zhao, EA Bernal, DJ Wales
– Phys Rev E
(2018)
97,
052307
Efficient characterisation of large deviations using population dynamics
T Brewer, SR Clark, R Bradford, RL Jack
– Journal of Statistical Mechanics: Theory and Experiment
(2018)
2018,
053204