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, 109, 23109-23112. DOI: 10.1021/jp0549632
- Global optimization and folding pathways of selected alpha-helical proteins.
- Carr JM, Wales DJ
- J Chem Phys 2005, 123, 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, 416, 302-307. DOI: 10.1016/j.cplett.2005.09.019
- Energy landscapes and properties of biomolecules.
- Wales DJ
- Phys Biol 2005, 2, 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, 123, 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, 413, 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, 123, -. 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, 412, 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, 72, -. 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, 123, -. 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, 410, 404-409. DOI: 10.1016/j.cplett.2005.05.075
- Exploring the energy landscape
- Wales DJ
- INTERNATIONAL JOURNAL OF MODERN PHYSICS B 2005, 19, 2877-2885.
- Finding pathways between distant local minima.
- Carr JM, Trygubenko SA, Wales DJ
- J Chem Phys 2005, 122, 234903 -. DOI: 10.1063/1.1931587
- Protonated water clusters described by an empirical valence bond potential
- James T, Wales DJ
- J CHEM PHYS 2005, 122, -. 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, 109, 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, 71, -. 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, 122, -. DOI: 10.1063/1.1854123
- The energy landscape as a unifying theme in molecular science.
- Wales DJ
- Philos Trans A Math Phys Eng Sci 2005, 363, 357-375. DOI: 10.1098/rsta.2004.1497
- Discussion
- Clary DC, Wales DJ, Schon JC, Wolynes PG
- PHILOS T ROY SOC A 2005, 363, 375-377.
- Archetypal energy landscapes: Dynamical diagnosis
- Despa F, Wales DJ, Berry RS
- J CHEM PHYS 2005, 122, -. DOI: 10.1063/1.1829633
- Symmetry and density functionals
- Wales DJ
- MOL PHYS 2005, 103, 269-271. DOI: 10.1080/00268970512331317318
- Intermolecular forces and clusters: Contributions in honour of anthony stone
- Wales DJ
- Structure and Bonding 2005, 116, 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, 415, 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, 123, -.
- Miller MA, Wales DJ