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  • Currently displaying 181 - 200 of 689 publications
Author(s)
Publication title
Journal Name
Publication year
Structural analysis of high-dimensional basins of attraction.
S Martiniani, KJ Schrenk, JD Stevenson, DJ Wales, D Frenkel
Phys Rev E
(2016)
94
Trapping of hydrogen atoms inside small beryllium clusters and their ions
FY Naumkin, DJ Wales
Chemical Physics Letters
(2016)
659
Structure and torsional dynamics of the water octamer from THz laser spectroscopy near 215 mm
WTS Cole, JD Farrell, DJ Wales, RJ Saykally
Science (New York, N.Y.)
(2016)
352
Dynamics of a molecular glass former: Energy landscapes for diffusion in ortho-terphenyl
SP Niblett, VK de Souza, JD Stevenson, DJ Wales
J Chem Phys
(2016)
145
Kinetic Transition Networks for the Thomson Problem and Smale's Seventh Problem
D Mehta, J Chen, DZ Chen, H Kusumaatmaja, DJ Wales
Phys Rev Lett
(2016)
117
The potential energy landscape for crystallisation of a Lennard-Jones fluid
VK De Souza, DJ Wales
Journal of Statistical Mechanics Theory and Experiment
(2016)
2016
Energy landscapes for a machine-learning prediction of patient discharge
R Das, DJ Wales
Physical Review E
(2016)
93
Conformational Energy Landscape of the Ritonavir Molecule.
D Chakraborty, N Sengupta, DJ Wales
Journal of Physical Chemistry B
(2016)
120
Dynamical properties of two- and three-dimensional colloidal clusters of six particles
B Fačkovec, JWR Morgan, DJ Wales
Phys Chem Chem Phys
(2016)
18
Energy landscapes for a machine learning application to series data
AJ Ballard, JD Stevenson, R Das, DJ Wales
The Journal of chemical physics
(2016)
144
Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism
JO Richardson, C Pérez, S Lobsiger, AA Reid, B Temelso, GC Shields, Z Kisiel, DJ Wales, BH Pate, SC Althorpe
Science (New York, N.Y.)
(2016)
351
Quantum tunneling splittings from path-integral molecular dynamics
E Mátyus, DJ Wales, SC Althorpe
Journal of Chemical Physics
(2016)
144
Energy landscapes and persistent minima
JM Carr, D Mazauric, F Cazals, DJ Wales
J Chem Phys
(2016)
144
Turning intractable counting into sampling: Computing the configurational entropy of three-dimensional jammed packings.
S Martiniani, KJ Schrenk, JD Stevenson, DJ Wales, D Frenkel
Physical Review E
(2016)
93
Grand and Semigrand Canonical Basin-Hopping.
F Calvo, D Schebarchov, DJ Wales
Journal of Chemical Theory and Computation
(2016)
12
Energetically favoured defects in dense packings of particles on spherical surfaces.
S Paquay, H Kusumaatmaja, DJ Wales, R Zandi, P van der Schoot
Soft Matter
(2016)
12
Rovibrational transitions of the methane–water dimer from intermolecular quantum dynamical computations
J Sarka, AG Császár, SC Althorpe, DJ Wales, E Mátyus
Phys Chem Chem Phys
(2016)
18
QTAIM and Stress Tensor Interpretation of the (H2O)5 Potential Energy Surface
T Xu, J Farrell, Y Xu, R Momen, SR Kirk, S Jenkins, DJ Wales
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2016)
37
Isotopic and tunneling patterns in water clusters
J Richardson, C Perez, Z Kisiel, B Temelso, G Shields, A Reid, D Wales, S Althorpe, L Evangelisti, S Lobsiger, B Pate
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2016)
251
Coarse-graining the structure of polycyclic aromatic hydrocarbons clusters.
J Hernández-Rojas, F Calvo, DJ Wales
Physical chemistry chemical physics : PCCP
(2016)
18

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