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- Currently displaying 321 - 340 of 688 publications
Rational design of helical architectures
Proceedings of the National Academy of Sciences
(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
Philosophical Magazine
(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)
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 NHx ± H Reactions on Fe{211}
The Journal of Physical Chemistry C
(2009)
113
15274
(doi: 10.1021/jp9034248)
Defect motifs for spherical topologies
Physical Review B
(2009)
79
224115
(doi: 10.1103/physrevb.79.224115)
Calculating rate constants and committor probabilities for transition networks by graph transformation
J Chem Phys
(2009)
130
204111
(doi: 10.1063/1.3133782)
Connectivity in the potential energy landscape for binary Lennard-Jones systems (12 pages).
Journal of Chemical Physics
(2009)
130
194508
(doi: 10.1063/1.3131690)
Computer Simulations of Peptides from the p53 DNA Binding Domain.
J Chem Theory Comput
(2009)
5
1380
(doi: 10.1021/ct8005387)
Refined kinetic transition networks for the GB1 hairpin peptide
Physical Chemistry Chemical Physics
(2009)
11
3341
(doi: 10.1039/b820649j)
Energy landscapes for shells assembled from pentagonal and hexagonal pyramids.
Physical Chemistry Chemical Physics
(2009)
11
2098
(doi: 10.1039/b818062h)
Simulations of rigid bodies in an angle-axis framework.
Phys Chem Chem Phys
(2009)
11
1970
(doi: 10.1039/b818054g)
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
Rational design of helical architectures.
Proc. Nat. Acad. Sci. USA
(2009)
106
20164-20287
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)
Free energy surfaces from an extended harmonic superposition approach and kinetics for alanine dipeptide.
Chem. Phys. Lett.
(2008)
466
105-115
(doi: 10.1016/j.cplett.2008.10.085)
Energy landscapes for diffusion: analysis of cage-breaking processes.
J. Chem. Phys.
(2008)
129
164507
(doi: 10.1063/1.2992128)
