skip to content

Department of Chemistry

 
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)
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
– Journal of cheminformatics
(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 Edition
(2019)
Transforming the Accuracy and Numerical Stability of ReaxFF Reactive Force Fields.
D Furman, DJ Wales
– Journal of Physical Chemistry Letters
(2019)
10,
7215
Nested basin-sampling.
M Griffiths, DJ Wales
– Journal of Chemical Physics
(2019)
acs.jctc.9b00567
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 Res
(2019)
Tunneling Splittings in Water Clusters from Path Integral Molecular Dynamics.
CL Vaillant, DJ Wales, SC Althorpe
– J Phys Chem Lett
(2019)
10,
7300
Multireference Stochastic Coupled Cluster
M-A Filip, CJC Scott, AJW Thom
– Journal of Chemical Theory and Computation
(2019)
acs.jctc.9b00741
The Lennard-Jones potential: when (not) to use it.
X Wang, S Ramírez-Hinestrosa, J Dobnikar, D Frenkel
– Phys Chem Chem Phys
(2019)
Simulating electrochemical systems by combining the finite field method with a constant potential electrode
T Dufils, G Jeanmairet, B Rotenberg, M Sprik, M Salanne
– Physical Review Letters
(2019)
123,
195501
Morphological analysis of chiral rod clusters from a coarse-grained single-site chiral potential.
BJ Sutherland, SW Olesen, H Kusumaatmaja, JWR Morgan, DJ Wales
– Soft matter
(2019)
15,
8147
Energy Landscapes and Hybridization Pathways for DNA Hexamer Duplexes
S Xiao, DJ Sharpe, D Chakraborty, DJ Wales
– Journal of Physical Chemistry Letters
(2019)
10,
6771
Heterogeneous versus homogeneous crystal nucleation of hard spheres
JR Espinosa, C Vega, C Valeriani, D Frenkel, E Sanz
– Soft Matter
(2019)
15,
9625
Correction of coarse-graining errors by a two-level method: Application to the Asakura-Oosawa model.
H Kobayashi, PB Rohrbach, R Scheichl, NB Wilding, RL Jack
– Journal of Chemical Physics
(2019)
151,
144108
OpenMolcas: From Source Code to Insight.
I Fdez Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, JJ Bao, SI Bokarev, NA Bogdanov, RK Carlson, LF Chibotaru, J Creutzberg, N Dattani, MG Delcey, SS Dong, A Dreuw, L Freitag, LM Frutos, L Gagliardi, F Gendron, A Giussani, L González, G Grell, M Guo, CE Hoyer, M Johansson, S Keller, S Knecht, G Kovačević, E Källman, G Li Manni, M Lundberg, Y Ma, S Mai, JP Malhado, PÅ Malmqvist, P Marquetand, SA Mewes, J Norell, M Olivucci, M Oppel, QM Phung, K Pierloot, F Plasser, M Reiher, AM Sand, I Schapiro, P Sharma, CJ Stein, LK Sørensen, DG Truhlar, M Ugandi, L Ungur, A Valentini, S Vancoillie, V Veryazov, O Weser, TA Wesołowski, P-O Widmark, S Wouters, A Zech, JP Zobel, R Lindh
– J Chem Theory Comput
(2019)
15,
5925
International Union of Basic and Clinical Pharmacology. CVII. Structure and Pharmacology of the Apelin Receptor with a Recommendation that Elabela/Toddler Is a Second Endogenous Peptide Ligand
C Read, D Nyimanu, TL Williams, DJ Huggins, P Sulentic, RGC Macrae, P Yang, RC Glen, JJ Maguire, AP Davenport
– Pharmacological reviews
(2019)
71,
467
Identifying mechanistically distinct pathways in kinetic transition networks.
DJ Sharpe, DJ Wales
– Journal of Chemical Physics
(2019)
151,
124101
Comparing theory and simulation for thermo-osmosis.
K Proesmans, D Frenkel
– Journal of Chemical Physics
(2019)
151,
124109
Predicting the phase diagram of titanium dioxide with random search and pattern recognition
A Reinhardt, CJ Pickard, B Cheng