Department of Chemistry

David J Wales Publications (2005)


Novel structural motifs in clusters of dipolar spheres: knots, links, and coils.
Miller MA, Wales DJ
J Phys Chem B, 2005, 49, 23109-23112. DOI: 10.1021/jp0549632


Novel structural motifs in clusters of dipolar spheres: Knots, links, and coils
Miller MA, Wales DJ
J PHYS CHEM B, 2005, 49, 23109-23112. DOI: 10.1021/jp0549632


Global optimization and folding pathways of selected alpha-helical proteins.
Carr JM, Wales DJ
J Chem Phys, 2005, 23, 234901-. DOI: 10.1063/1.2135783


Global minima for water clusters (H2O)(n), n<= 21, described by a five-site empirical potential
James T, Wales DJ, Hernandez-Rojas J
CHEM PHYS LETT, 2005, 04-Jun, 302-307. DOI: 10.1016/j.cplett.2005.09.019


Energy landscapes and properties of biomolecules.
Wales DJ
Phys Biol, 2005-11, 4, S86-S93. DOI: 10.1088/1478-3975/2/4/S02


Diagnosing broken ergodicity using an energy fluctuation metric.
de Souza VK, Wales DJ
J Chem Phys, 2005, 13, 134504-. DOI: 10.1063/1.2035080


Pathways for dissociative ethane chemisorption on Pt{110} (1x2) using density functional theory
Anghel AT, Wales DJ, Jenkins SJ, King DA
CHEM PHYS LETT, 2005, 04-Jun, 289-293. DOI: 10.1016/j.cplett.2005.07.074


Influence of vibrational energy flow on isomerization of flexible molecules: Incorporating non-Rice-Ramsperger-Kassel-Marcus kinetics in the simulation of dipeptide isomerization
Agbo JK, Leitner DM, Evans DA, Wales DJ
J CHEM PHYS, 2005, 12, -. DOI: 10.1063/1.2011399


Global minima and energetics of Li+(H2O), and Ca2+(H2O)(n) clusters for n<= 20
Gonzalez BS, Hernandez-Rojas J, Wales DJ
CHEM PHYS LETT, 2005, 01-Mar, 23-28. DOI: 10.1016/j.cplett.2005.06.090


Finite-size effects in the dynamics and thermodynamics of two-dimensional Coulomb clusters
Yurtsever E, Calvo F, Wales DJ
PHYS REV E, 2005-08, 2, -. DOI: 10.1103/PhysRevE.72.026110


An ab initio study of tunneling splittings in the water trimer
Takahashi M, Watanabe Y, Taketsugu T, Wales DJ
J CHEM PHYS, 2005, 4, -. DOI: 10.1063/1.1954768


Global minima of (C-60)(n)Ca2+, (C-60)(n)F- and (C-60)(n)I- clusters
Hernandez-Rojas J, Breton J, Llorente JMG, Wales DJ
CHEM PHYS LETT, 2005, 04-Jun, 404-409. DOI: 10.1016/j.cplett.2005.05.075


Exploring the energy landscape
Wales DJ
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2005, 15-17, 2877-2885.


Finding pathways between distant local minima.
Carr JM, Trygubenko SA, Wales DJ
J Chem Phys, 2005, 23, 234903-. DOI: 10.1063/1.1931587


Protonated water clusters described by an empirical valence bond potential
James T, Wales DJ
J CHEM PHYS, 2005, 13, -. DOI: 10.1063/1.1869987


Stacked clusters of polycyclic aromatic hydrocarbon molecules
Rapacioli M, Calvo F, Spiegelman F, Joblin C, Wales DJ
J PHYS CHEM A, 2005, 11, 2487-2497. DOI: 10.1021/jp046745z


Pathways for dissociative methane chemisorption on Pt{110}-(1x2)
Anghel AT, Wales DJ, Jenkins SJ, King DA
PHYS REV B, 2005-03, 11, -. DOI: 10.1103/PhysRevB.71.113410


How many dimensions are required to approximate the potential energy landscape of a model protein?
Komatsuzaki T, Hoshino K, Matsunaga Y, Rylance GJ, Johnston RL, Wales DJ
J CHEM PHYS, 2005, 8, -. DOI: 10.1063/1.1854123


Discussion
Clary DC, Wales DJ, Schon JC, Wolynes PG
PHILOS T ROY SOC A, 2005, 1827, 375-377.


Archetypal energy landscapes: Dynamical diagnosis
Despa F, Wales DJ, Berry RS
J CHEM PHYS, 2005, 2, -. DOI: 10.1063/1.1829633


The energy landscape as a unifying theme in molecular science.
Wales DJ
Philos Trans A Math Phys Eng Sci, 2005, 1827, 357-375. DOI: 10.1098/rsta.2004.1497


Symmetry and density functionals
Wales DJ
MOL PHYS, 2005-01, 02-Mar, 269-271. DOI: 10.1080/00268970512331317318


Intermolecular forces and clusters: Contributions in honour of anthony stone
Wales DJ
Structure and Bonding, 2005, ix-xiii.


Global minima for water clusters (H2O)n, n<21, described by a five- site empirical potential
James T, Wales DJ, Hernández-Rojas J
Chem. Phys. Lett., 2005, 302-307.


An ab initio study of tunneling splittings in the water trimer (7 pages)
Takahashi M, Watanabe Y, Taketsugu T, Wales DJ
J. Chem. Phys., 2005, -.