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- Currently displaying 421 - 440 of 694 publications
Pathways for dissociative ethane chemisorption on Pt110 (1x2) using density functional theory
Chem. Phys. Lett.
(2005)
413
289-293
Stacked Clusters of Polycyclic Aromatic Hydrocarbon Molecules
J. Phys. Chem. A
(2005)
109
2487-2497
Discussion
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
(2005)
363
375
Lowest-energy structures of (C60)nX (X=Li+,Na+,K+,Cl-) and (C60)nYCl (Y=Li,Na,K) clusters for n≤13
Journal of Chemical Physics
(2004)
121
12315
(doi: 10.1063/1.1819894)
Archetypal energy landscapes: dynamical diagnosis.
Journal of Chemical Physics
(2004)
122
024103
(doi: 10.1063/1.1829633)
The energy landscape as a unifying theme in molecular science
Phil. Trans. Roy. Soc. A
(2004)
363
357-377
(doi: 10.1098/rsta.2004.1497)
Effect of salt bridges on the energy landscape of a model protein.
Journal of Chemical Physics
(2004)
121
10284-10290
(doi: 10.1063/1.1810471)
Analysis of cooperativity and localization for atomic rearrangements.
The Journal of Chemical Physics
(2004)
121
6689
(doi: 10.1063/1.1794653)
Folding of the GB1 hairpin peptide from discrete path sampling.
Journal of Chemical Physics
(2004)
121
1080-1090
(doi: 10.1063/1.1759317)
New results for phase transitions from catastrophe theory.
The Journal of Chemical Physics
(2004)
120
11090
(doi: 10.1063/1.1740756)
Supercooled Lennard-Jones liquids and glasses: A kinetic Monte Carlo approach
Journal of Non-Crystalline Solids
(2004)
336
218
Some further applications of discrete path sampling to cluster isomerization
Molecular Physics
(2004)
102
891
(doi: 10.1080/00268970410001703363)
Comparison of kinetic Monte Carlo and molecular dynamics simulations of diffusion in a model glass former
J Chem Phys
(2004)
120
8134
(doi: 10.1063/1.1690241)
A Coarse-Graining of Energy Landscape of Proteins — structural stability of the most stable states
Aip Conference Proceedings
(2004)
708
344
(doi: 10.1063/1.1764167)
An ab initio study of tunneling splittings in the water dimer.
J Chem Phys
(2004)
120
5993
(doi: 10.1063/1.1651058)
A doubly nudged elastic band method for finding transition states
The Journal of Chemical Physics
(2004)
120
2082
(doi: 10.1063/1.1636455)
New results for phase transitions from catastrophe theory
J. Chem. Phys.
(2004)
120
11090-11099
The dynamics of conformational isomerization in flexible biomolecules. II. Simulating isomerizations in a supersonic free jet with master equation dynamics
The Journal of Chemical Physics
(2004)
120
148
(doi: 10.1063/1.1626541)
Chemistry. Energy Landscapes: Applications to Clusters, Biomolecules and Glasses D. J. Wales
Sci.
(2004)
305
1108-1109
Some further applications of discrete path sampling to cluster isomerization
Mol. Phys.
(2004)
102
891-908
