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- Currently displaying 281 - 300 of 694 publications
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)
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)
Evolution of the potential energy landscape with static pulling force for two model proteins
The 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, Molecular, and Optical Physics
(2012)
2012
1
(doi: 10.1155/2012/192613)
Conformational dynamics of capping protein and interaction partners: Simulation studies (vol 80, pg 1066, 2012)
Proteins: Structure, Function, and Bioinformatics
(2012)
80
1500
(doi: 10.1002/prot.24064)
The energy landscape as a computational tool
Latest Advances in Atomic Cluster Collisions: Structure and Dynamics from the Nuclear to the Biological Scale
(2012)
321-330
(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
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.
Physical chemistry chemical physics : PCCP
(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
The Journal of Physical Chemistry C
(2011)
115
21832
(doi: 10.1021/jp207746q)
Energy landscapes of colloidal clusters: thermodynamics and rearrangement mechanisms
Nanoscale
(2011)
4
1085
(doi: 10.1039/c1nr10679a)
