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- Currently displaying 281 - 300 of 688 publications
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)
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
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 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 Structure Function and Bioinformatics
(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
(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)
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)
Instanton calculations of tunneling splittings for water dimer and trimer
The Journal of Chemical Physics
(2011)
135
124109
(doi: 10.1063/1.3640429)
Interplay between charge and vibrational delocalization in cationic helium clusters.
The Journal of chemical physics
(2011)
135
124308
(doi: 10.1063/1.3641895)
Physical properties of small water clusters in low and moderate electric fields
The Journal of chemical physics
(2011)
135
124303
(doi: 10.1063/1.3640804)
Energy landscape and global optimization for a frustrated model protein.
The journal of physical chemistry. B
(2011)
115
11525
(doi: 10.1021/jp207246m)
Dissociative Chemisorption of Hydrazine on an Fe{211} Surface
The Journal of Physical Chemistry C
(2011)
115
17812
(doi: 10.1021/jp202155w)
Modelling proteins: Conformational sampling and reconstruction of folding kinetics
Biochimica et Biophysica Acta - Proteins and Proteomics
(2011)
1814
977
(doi: 10.1016/j.bbapap.2010.09.006)
