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- Currently displaying 401 - 420 of 682 publications
Stacked Clusters of Polycyclic Aromatic Hydrocarbon Molecules
J. Phys. Chem. A
(2005)
109
2487-2497
Pathways for dissociative ethane chemisorption on Pt110 (1x2) using density functional theory
Chem. Phys. Lett.
(2005)
413
289-293
An ab initio study of tunneling splittings in the water trimer (7 pages)
J. Chem. Phys.
(2005)
123
044302
Energy Landscapes, Self‐Assembly and Viruses
Computational and Mathematical Methods in Medicine
(2005)
6
107
(doi: 10.1080/10273660500149570)
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
The 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
Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
(2004)
363
357-377
(doi: 10.1098/rsta.2004.1497)
Effect of salt bridges on the energy landscape of a model protein
The 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.
The Journal of chemical physics
(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)
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)
New results for phase transitions from catastrophe theory
J. Chem. Phys.
(2004)
120
11090-11099
