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- Currently displaying 281 - 300 of 695 publications
Beryllium cluster cages endohedrally doped by hydrogen: H 2@Be n (8 ≤ n ≤ 14)
International Journal of Quantum Chemistry
(2012)
112
3068
(doi: 10.1002/qua.24235)
Quasi-continuous interpolation scheme for pathways between distant configurations
Journal of Chemical Theory and Computation
(2012)
8
5020
(doi: 10.1021/ct3004832)
Hydrogen trapped in Be n cluster cages: The atomic encapsulation option
Chemical Physics Letters
(2012)
545
44
(doi: 10.1016/j.cplett.2012.07.027)
A local rigid body framework for global optimization of biomolecules
Journal of Chemical Theory and Computation
(2012)
8
5159
(doi: 10.1021/ct3004589)
Chaotic dynamics near steep transition states
Molecular Physics
(2012)
110
1839
(doi: 10.1080/00268976.2012.684894)
Symmetrization of the AMBER and CHARMM force fields (vol 31, pg 1402, 2010)
Journal of Computational Chemistry
(2012)
31
2209
(doi: 10.1002/jcc.23064)
Decoding the energy landscape: extracting structure, dynamics and thermodynamics.
Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences
(2012)
370
2877
(doi: 10.1098/rsta.2011.0208)
Bond-selective energy redistribution in the chemisorption of CH3D and CD3H on Pt{110)-(1 x 2): A first-principles molecular dynamics study
Computational and Theoretical Chemistry
(2012)
990
144
(doi: 10.1016/j.comptc.2011.11.048)
Evolution of the potential energy landscape with static pulling force for two model proteins
J Phys Chem B
(2012)
116
8394
(doi: 10.1021/jp211806z)
The Effect of Nonnative Interactions on the Energy Landscapes of Frustrated Model Proteins
Journal of Atomic, Molecular, and Optical Physics
(2012)
2012
1
(doi: 10.1155/2012/192613)
Enzyme catalysis from linear-scaling DFT: Application to chorismate mutase
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2012)
243
The energy landscape as a computational tool
Latest Advances in Atomic Cluster Collisions: Structure and Dynamics from the Nuclear to the Biological Scale
(2012)
321
(doi: 10.1142/9781848162389_0025)
Exploring the energy landscape
International Journal of Modern Physics B
(2012)
19
2877
(doi: 10.1142/s0217979205031857)
Conformational dynamics of capping protein and interaction partners: simulation studies.
Proteins: Structure, Function, and Bioinformatics
(2012)
80
1066
(doi: 10.1002/prot.24008)
Energy landscapes of ion clusters in isotropic quadrupolar and octupolar traps
J Chem Phys
(2012)
136
024303
(doi: 10.1063/1.3673318)
Characterizing molecular motion in H2O and H3O + with dynamical instability statistics
The Journal of Chemical Physics
(2011)
135
184307
(doi: 10.1063/1.3658642)
A survey of the potential energy surface for the (benzene) 13 cluster
Physical Chemistry Chemical Physics
(2011)
13
21362
(doi: 10.1039/c1cp22220a)
H2 molecules encapsulated in extended Ben cluster cages: toward light-metal nanofoams for hydrogen storage.
The Journal of Physical Chemistry A
(2011)
115
12105
(doi: 10.1021/jp206869g)
Mode-Specific Chemisorption of CH4 on Pt{110}-(1 x 2) Explored by First-Principles Molecular Dynamics
Journal of Physical Chemistry C
(2011)
115
21832
(doi: 10.1021/jp207746q)
