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  • Currently displaying 421 - 440 of 709 publications
Author(s)
Publication title
Journal Name
Publication year
Global minima and energetics of Li+(H2O), and Ca2+(H2O)n clusters for n≤20
BS González, J Hernández-Rojas, DJ Wales
Chem. Phys. Lett.
(2005)
412
Finite-size effects in the dynamics and thermodynamics of two-dimensional Coulomb clusters.
E Yurtsever, F Calvo, DJ Wales
Phys. Rev. E
(2005)
72
An ab initio study of tunneling splittings in the water trimer
M Takahashi, Y Watanabe, T Taketsugu, DJ Wales
The Journal of chemical physics
(2005)
120
Global minima of (C-60)(n)Ca2+, (C-60)(n)F- and (C-60)(n)I- clusters
J Hernández-Rojas, J Bretón, JMG Llorente, DJ Wales
Chem. Phys. Lett.
(2005)
410
Finding pathways between distant local minima.
JM Carr, SA Trygubenko, DJ Wales
The Journal of chemical physics
(2005)
122
Publisher's Note: Pathways for dissociative methane chemisorption on Pt{110}-(1×2) [Phys. Rev. B 71, 113410 (2005)]
AT Anghel, DJ Wales, SJ Jenkins, DA King
Physical Review B
(2005)
71
Protonated water clusters described by an empirical valence bond potential.
T James, DJ Wales
J. Chem. Phys.
(2005)
122
Pathways for dissociative methane chemisorption on Pt{110}-(1x2)
AT Anghel, DJ Wales, SJ Jenkins, DA King
Physical Review B Condensed Matter and Materials Physics
(2005)
71
Stacked clusters of polycyclic aromatic hydrocarbon molecules
M Rapacioli, F Calvo, F Spiegelman, C Joblin, DJ Wales
The journal of physical chemistry. A
(2005)
109
How many dimensions are required to approximate the potential energy landscape of a model protein? - art. no. 084714
T Komatsuzaki, K Hoshino, Y Matsunaga, GJ Rylance, RL Johnston, DJ Wales
The Journal of chemical physics
(2005)
122
Discussion
DC Clary, DJ Wales, JC Schon, PG Wolynes
PHILOS T ROY SOC A
(2005)
363
Discussion
DC Clary, DJ Wales, JC Schön, PG Wolynes
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
(2005)
363
Symmetry and density functionals
DJW *
Molecular Physics
(2005)
103
Energy Landscapes, Self‐Assembly and Viruses
DJ Wales
Journal of Theoretical Medicine
(2005)
6
An ab initio study of tunneling splittings in the water trimer (7 pages)
M Takahashi, Y Watanabe, T Taketsugu, DJ Wales
J. Chem. Phys.
(2005)
123
Novel Structural Motifs in Clusters of Dipolar Spheres: Knots, Links, and Coils
MA Miller, DJ Wales
J. Phys. Chem. B
(2005)
109
Pathways for dissociative ethane chemisorption on Pt110 (1x2) using density functional theory
AT Anghel, DJ Wales, SJ Jenkins, DA King
Chem. Phys. Lett.
(2005)
413
Stacked Clusters of Polycyclic Aromatic Hydrocarbon Molecules
M Rapacioli, F Calvo, F Spiegelman, C Joblin, DJ Wales
J. Phys. Chem. A
(2005)
109
Lowest-energy structures of (C60)nX (X=Li+,Na+,K+,Cl−) and (C60)nYCl (Y=Li,Na,K) clusters for n⩽13
J Hernández-Rojas, J Bretón, JM Gomez Llorente, DJ Wales
J Chem Phys
(2004)
121
Archetypal energy landscapes: dynamical diagnosis.
F Despa, DJ Wales, RS Berry
The Journal of Chemical Physics
(2004)
122

Click on an image to view animations from Energy Landscapes of Model Knotted Polymers, Journal of Chemical Theory and Computation, Tongfan Hao, Yinghao Ge, Mark A. Miller, Agustin L. N. Francesco, David J. Wales, DOI 10.1021/acs.jctc.5c01005

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