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- Currently displaying 321 - 340 of 695 publications
Hydrogen on graphene under stress: Molecular dissociation and gap opening
Physical Review B Condensed Matter and Materials Physics
(2010)
81
075425
(doi: 10.1103/PhysRevB.81.075425)
Interpolation schemes for peptide rearrangements
The Journal of Chemical Physics
(2010)
132
054101
(doi: 10.1063/1.3273617)
Symmetrization of the AMBER and CHARMM force fields
J Comput Chem
(2010)
31
1402
(doi: 10.1002/jcc.21425)
Emergent complexity from simple anisotropic building blocks: Shells, tubes, and spirals
ACS nano
(2010)
4
219
(doi: 10.1021/nn9013565)
Energy Landscapes: Some New Horizons
Curr. Op. Struct. Biol.
(2010)
20
3-10
Interpolation schemes for peptide rearrangements (9 pages).
J. Chem. Phys.
(2010)
132
054101
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)
Rational design of helical architectures
Proceedings of the National Academy of Sciences
(2009)
106
20164
(doi: 10.1073/pnas.0906676106)
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 Arn* (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
219-229
(doi: 10.1080/00268970009483285)
Mechanisms for H2 reduction on the PdO{101} surface and the Pd{100}-(√5 × √5)R27°-O surface oxide
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}
Journal of Physical Chemistry C
(2009)
113
15274
(doi: 10.1021/jp9034248)
Defect motifs for spherical topologies (8 pages).
Phys. Rev. B
(2009)
79
224115
(doi: 10.1103/PhysRevB.79.224115)
Calculating rate constants and committor probabilities for transition networks by graph transformation (7 pages).
J. Chem. Phys.
(2009)
130
204111
(doi: 10.1063/1.3133782)
Connectivity in the potential energy landscape for binary Lennard-Jones systems (12 pages).
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
(2009)
11
3341
(doi: 10.1039/b820649j)
