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- Currently displaying 19121 - 19140 of 30389 publications
PHYS 31-Redox free energies and one-electron energy levels from density functional theory based molecular dynamics
ABSTR PAP AM CHEM S
(2007)
234
PHYS 97-Density functional based molecular dynamics simulation of the aqueous hydroxyl and thiyl radical
ABSTR PAP AM CHEM S
(2007)
234
Exploring energy landscapes with explicit and implicit water
ABSTR PAP AM CHEM S
(2007)
234
COMP 495-Tautomers, conformers, and computation of chemical similarity
ABSTR PAP AM CHEM S
(2007)
234
COMP 492-Caught in atomistic detailed action: Modeling of protein-G monomers forming oligomers
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2007)
234
COMP 158-Automated combinatorial alignment for 3-D similarity searching
ABSTR PAP AM CHEM S
(2007)
234
COMP 69-Is the surface of neat water neutral, acidic, or basic?
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2007)
234
COLL 215-Switching on the dipole: A new principle for the self-assembly of asymmetric monomers on metal surfaces
ABSTR PAP AM CHEM S
(2007)
234
Side effect profile prediction: Computational tackling of big pharma's worst nightmare at an early stage
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2007)
234
Prediction of small molecule targets based on protein domains: Extrapolation into unknown target space
ABSTR PAP AM CHEM S
(2007)
234
Unexpected relaxation dynamics of a self-avoiding polymer in cylindrical confinement
(2007)
(doi: 10.48550/arxiv.0708.2099)
Parallelizable split-operator propagator for treating Coriolis-coupled quantum dynamics
Computer Physics Communications
(2007)
177
357
(doi: 10.1016/j.cpc.2007.05.002)
The derivation of hydrogen‐containing radical concentrations from satellite data sets
Quarterly Journal of the Royal Meteorological Society
(2007)
111
993
(doi: 10.1002/qj.49711146605)
Transmission of binding information across lipid bilayers
Chemistry A European Journal
(2007)
13
7215
(doi: 10.1002/chem.200601723)
The nucleation of inosine: the impact of solution chemistry on the appearance of polymorphic and hydrated crystal forms.
Faraday Discuss
(2007)
136
179
(doi: 10.1039/b616164m)
NMR, PDF and RMC study of the positive electrode material Li(Ni0.5Mn0.5)O2 synthesized by ion-exchange methods
Journal of Materials Chemistry
(2007)
17
3167
(doi: 10.1039/b702745a)
Cocrystal architecture and properties: Design and building of chiral and racemic structures by solid-solid reactions
Faraday Discussions
(2007)
136
167
(doi: 10.1039/b616399h)
Simulating ice nucleation, one molecule at a time, with the ‘DFT microscope’
Faraday discussions
(2007)
136
287
(doi: 10.1039/b616689j)
Comparative biophysical characterization of p53 with the pro-apoptotic BAK and the anti-apoptotic BCL-xL.
Journal of Biological Chemistry
(2007)
282
29193
(doi: 10.1074/jbc.M705544200)
The glass transition temperatures of amorphous trehalose–water mixtures and the mobility of water: an experimental and in silico study
Carbohydrate Research
(2007)
342
1470
(doi: 10.1016/j.carres.2007.04.011)
