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- Currently displaying 341 - 360 of 709 publications
Rational design of helical architectures
Proceedings of the National Academy of Sciences of the United States of America
(2009)
106
20164
(doi: 10.1073/pnas.0906676106)
Global minima of transition metal clusters described by Finnis-Sinclair potentials: A comparison with semi-empirical molecular orbital theory
The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics
(2009)
89
3311
(doi: 10.1080/14786430903270668)
Stepwise melting of a model glass former under confinement.
The Journal of chemical physics
(2009)
131
134504
(doi: 10.1063/1.3239468)
Rydberg excitations in rare gas clusters: structure and electronic spectra of Ar* n (3 ≤ n ≤ 25)
Molecular Physics
(2009)
96
1295
(doi: 10.1080/00268979909483074)
Molecule-doped rare gas clusters: structure and stability of ArnNO(X (2)Pi(1/2,3/2)), n <= 25, from new ab initio potential energy surfaces of ArNO
Molecular Physics
(2009)
98
219
(doi: 10.1080/00268970009483285)
Mechanisms for H2 Reduction on the PdO{101} Surface and the Pd{100}-(√5 × √5)R27°-O Surface Oxide
The Journal of Physical Chemistry C
(2009)
113
16757
(doi: 10.1021/jp904693t)
The kinetics and structure of protein energy landscape
ABSTR PAP AM CHEM S
(2009)
238
Theory of NH x ± H Reactions on Fe{211}
The Journal of Physical Chemistry C
(2009)
113
15274
(doi: 10.1021/jp9034248)
Defect motifs for spherical topologies (8 pages).
Physical Review B
(2009)
79
224115
(doi: 10.1103/PhysRevB.79.224115)
Calculating rate constants and committor probabilities for transition networks by graph transformation (7 pages).
The Journal of chemical physics
(2009)
130
204111
(doi: 10.1063/1.3133782)
Connectivity in the potential energy landscape for binary Lennard-Jones systems
The Journal of chemical physics
(2009)
130
194508
(doi: 10.1063/1.3131690)
Computer Simulations of Peptides from the p53 DNA Binding Domain
Journal of chemical theory and computation
(2009)
5
1380
(doi: 10.1021/ct8005387)
Refined kinetic transition networks for the GB1 hairpin peptide
Physical chemistry chemical physics : PCCP
(2009)
11
3341
(doi: 10.1039/b820649j)
Energy landscapes for shells assembled from pentagonal and hexagonal pyramids.
Phys. Chem. Chem. Phys.
(2009)
11
2098-2104
(doi: 10.1039/b818062h)
Simulations of rigid bodies in an angle-axis framework
Physical chemistry chemical physics : PCCP
(2009)
11
1970
(doi: 10.1039/b818054g)
Rational design of helical architectures.
Proc. Nat. Acad. Sci. USA
(2009)
106
20164-20287
Stepwise melting of a model glass former under confinement (9 pages).
J. Chem. Phys.
(2009)
131
134504
Refined kinetic transition networks for the GB1 hairpin peptide.
Phys. Chem. Chem. Phys.
(2009)
11
3341-3354
Simulations of rigid bodies in an angle-axis framework.
Phys. Chem. Chem. Phys.
(2009)
11
1970-1976
Spontaneous self-assembly of silica nanocages into inorganic framework materials
Journal of Physical Chemistry C
(2008)
113
518
(doi: 10.1021/jp804528z)
