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Recent Publications from the Theory Research Interest Group

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)
(DOI: 10.1039/c9fd90075f)
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
(DOI: 10.1186/s13321-019-0356-5)
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
(DOI: 10.1038/s41524-019-0243-7)
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)
(DOI: 10.1002/anie.201910523)
Transforming the Accuracy and Numerical Stability of ReaxFF Reactive Force Fields.
D Furman, DJ Wales
– Journal of Physical Chemistry Letters
(2019)
10,
7215
(DOI: 10.1021/acs.jpclett.9b02810)
Nested basin-sampling.
M Griffiths, DJ Wales
– Journal of Chemical Physics
(2019)
acs.jctc.9b00567
(DOI: 10.1021/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)
(DOI: 10.1093/nar/gkz1071)
Tunneling Splittings in Water Clusters from Path Integral Molecular Dynamics.
CL Vaillant, DJ Wales, SC Althorpe
– J Phys Chem Lett
(2019)
10,
7300
(DOI: 10.1021/acs.jpclett.9b02951)
Multireference Stochastic Coupled Cluster
M-A Filip, CJC Scott, AJW Thom
– Journal of Chemical Theory and Computation
(2019)
acs.jctc.9b00741
(DOI: 10.1021/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)
(DOI: 10.1039/c9cp05445f)
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
(DOI: 10.1103/physrevlett.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
(DOI: 10.1039/c9sm01343a)
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
(DOI: 10.1021/acs.jpclett.9b02356)
Heterogeneous versus homogeneous crystal nucleation of hard spheres
JR Espinosa, C Vega, C Valeriani, D Frenkel, E Sanz
– Soft Matter
(2019)
15,
9625
(DOI: 10.1039/c9sm01142k)
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
(DOI: 10.1063/1.5120833)
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
(DOI: 10.1021/acs.jctc.9b00532)
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
(DOI: 10.1124/pr.119.017533)
Identifying mechanistically distinct pathways in kinetic transition networks.
DJ Sharpe, DJ Wales
– Journal of Chemical Physics
(2019)
151,
124101
(DOI: 10.1063/1.5111939)
Comparing theory and simulation for thermo-osmosis.
K Proesmans, D Frenkel
– Journal of Chemical Physics
(2019)
151,
124109
(DOI: 10.1063/1.5123164)
Predicting the phase diagram of titanium dioxide with random search and pattern recognition
A Reinhardt, CJ Pickard, B Cheng

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