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it is not the official department of chemistry list of
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List papers in: all subjects | Biological | Materials | Physical | Synthesis | Theory, Modelling and Informatics
David J Wales Publications (2005)


Novel Structural Motifs In Clusters Of Dipolar Spheres: Knots, Links, And Coils.
Miller MA, Wales DJ
The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical 2005, 109, 23109-23112 DOI: 10.1021/jp0549632


Global Optimization And Folding Pathways Of Selected Alpha-Helical Proteins.
Carr JM, Wales DJ
Journal of Chemical Physics 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
Chemical Physics Letters 2005, 416, 302-307 DOI: 10.1016/j.cplett.2005.09.019


Energy Landscapes And Properties Of Biomolecules.
Wales DJ
Physical Biology 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
Journal of Chemical Physics 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
Chemical Physics Letters 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
Journal of Chemical Physics 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
Chemical Physics Letters 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
Physical Review E: Statistical, Nonlinear, and Soft Matter Physics 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
Journal of Chemical Physics 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
Chemical Physics Letters 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
Journal of Chemical Physics 2005, 122, 234903- DOI: 10.1063/1.1931587


Protonated Water Clusters Described By An Empirical Valence Bond Potential
James T, Wales DJ
Journal of Chemical Physics 2005, 122, - DOI: 10.1063/1.1869987


Stacked Clusters Of Polycyclic Aromatic Hydrocarbon Molecules
Rapacioli M, Calvo F, Spiegelman F, Joblin C, Wales DJ
The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 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
Physical Review B: Condensed Matter and Materials Physics 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
Journal of Chemical Physics 2005, 122, - DOI: 10.1063/1.1854123


Discussion
Clary DC, Wales DJ, Schon JC, Wolynes PG
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 2005, 363, 375-377


Archetypal Energy Landscapes: Dynamical Diagnosis
Despa F, Wales DJ, Berry RS
Journal of Chemical Physics 2005, 122, - DOI: 10.1063/1.1829633


The Energy Landscape As A Unifying Theme In Molecular Science.
Wales DJ
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 2005, 363, 357-375 DOI: 10.1098/rsta.2004.1497


Symmetry And Density Functionals
Wales DJ
Molecular Physics: an international journal in the field of chemical physics 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
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
2005, 123, -



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