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- Currently displaying 421 - 440 of 688 publications
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
The Journal of Chemical Physics
(2004)
120
8134-8143
(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
The Journal of Chemical Physics
(2004)
120
5993
(doi: 10.1063/1.1651058)
A doubly nudged elastic band method for finding transition states.
J Chem Phys
(2004)
120
2082
(doi: 10.1063/1.1636455)
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
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
J. Chem. Phys.
(2004)
120
148-157
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)
Stationary points and dynamics in high-dimensional systems
Journal of Chemical Physics
(2003)
119
12409
(doi: 10.1063/1.1625644)
Exploring energy landscapes with Monte Carlo methods
AIP Conference Proceedings
(2003)
690
334
(doi: 10.1063/1.1632145)
The free energy landscape and dynamics of met-enkephalin
Journal of Chemical Physics
(2003)
119
9947
(doi: 10.1063/1.1616515)
Global minima for rare gas clusters containing one alkali metal ion
J. Chem. Phys.
(2003)
119
7800-7804
(doi: 10.1063/1.1608852)
Density effects in a bulk binary Lennard-Jones system - art. no. 144202
Physical Review B
(2003)
68
144202
(doi: 10.1103/PhysRevB.68.144202)
Ab initio study of rearrangements between C60 fullerenes
Chemical Physics Letters
(2003)
374
125
Theoretical study of finite-temperature spectroscopy in van der Waals clusters. II. Time-dependent absorption spectra
Journal of Chemical Physics
(2003)
118
8754
(doi: 10.1063/1.1566951)
