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- Currently displaying 261 - 280 of 682 publications
Mode-specificity and transition state-specific energy redistribution in the chemisorption of CH 4 on Ni{100}
Phys Chem Chem Phys
(2012)
14
15879
(doi: 10.1039/c2cp42345f)
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
J Chem Theory Comput
(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)
33
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}-(1×2): A first-principles molecular dynamics study
Computational and Theoretical Chemistry
(2012)
990
144
(doi: 10.1016/j.comptc.2011.11.048)
Chemistry. Pinning down the water hexamer.
Science (New York, N.Y.)
(2012)
336
814
(doi: 10.1126/science.1222007)
Evolution of the potential energy landscape with static pulling force for two model proteins
Journal of Physical Chemistry B
(2012)
116
8394
(doi: 10.1021/jp211806z)
The Effect of Nonnative Interactions on the Energy Landscapes of Frustrated Model Proteins
Journal of Atomic and Molecular Physics
(2012)
2012
1
(doi: 10.1155/2012/192613)
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
(2012)
80
1066
(doi: 10.1002/prot.24008)
Energy landscapes of ion clusters in isotropic quadrupolar and octupolar traps
The Journal of chemical physics
(2012)
136
024303
(doi: 10.1063/1.3673318)
Enzyme catalysis from linear-scaling DFT: Application to chorismate mutase
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2012)
243
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.
Phys Chem Chem Phys
(2011)
13
21362
(doi: 10.1039/c1cp22220a)
H2 Molecules Encapsulated in Extended Ben Cluster Cages: Toward Light-Metal Nanofoams for Hydrogen Storage
Journal of Physical Chemistry A
(2011)
115
12105
(doi: 10.1021/jp206869g)
