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- Currently displaying 20921 - 20940 of 30563 publications
Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles
Computer Physics Communications
(2005)
169
289
(doi: 10.1016/j.cpc.2005.03.065)
Selective oxidation of benzene to phenol with nitrous oxide over MFI zeolites. 1. On the role of iron and aluminum
Journal of Catalysis
(2005)
233
123
(doi: 10.1016/j.jcat.2005.04.009)
Mesoscopic lattice modeling of electrokinetic phenomena
Computer Physics Communications
(2005)
169
192
(doi: 10.1016/j.cpc.2005.03.043)
Frontiers in computational biophysics: A symposium in honor of Martin Karplus
Structure
(2005)
13
949
(doi: 10.1016/j.str.2005.06.003)
The symmetry and structure of crystalline surfaces
Surface Science
(2005)
585
L159
(doi: 10.1016/j.susc.2005.04.006)
Ab initio molecular dynamics simulation of redox reactions in solution
Computer Physics Communications
(2005)
169
256
(doi: 10.1016/j.cpc.2005.03.059)
The recent turnaround in stratospheric ozone over northern middle latitudes: A dynamical modeling perspective - art. no. L12821
Geophysical Research Letters
(2005)
32
1
(doi: 10.1029/2005gl022476)
Second-sphere coordination in anion binding: sodium hexaamminecobalt(III) tetrakis(4-fluorobenzoate) monohydrate
Acta Crystallogr C
(2005)
61
m356
(doi: 10.1107/S0108270105018500)
Scanning tunneling microscopy investigation of the structure of methanethiolate on Ag(111)
Langmuir : the ACS journal of surfaces and colloids
(2005)
21
7285
(doi: 10.1021/la0503810)
Diastereoselective amplification of an induced-fit receptor from a dynamic combinatorial library.
Journal of the American Chemical Society
(2005)
127
8902
(doi: 10.1021/ja050790i)
Novel Monte Carlo scheme for systems with short-ranged interactions
The Journal of Chemical Physics
(2005)
122
244106
(doi: 10.1063/1.1931652)
The crystal structure of Escherichia coli ketopantoate reductase with NADP+ bound
Biochemistry
(2005)
44
8930
(doi: 10.1021/bi0502036)
Cooperative folding in a multi-domain protein.
Journal of Molecular Biology
(2005)
349
1045
(doi: 10.1016/j.jmb.2005.04.028)
Lattice-Boltzmmann simulations of the sedimentation of charged disks
(2005)
μ2-bicarbonato-κ2 O,O′)[μ2-1,4,8,11,14,18,23,27-octaaza-6,16,25(1,3)- tribenzenabicyclo[9.9.9]nona-cosaphane]dicopper(II) triperchlorate acetonitrile solvate
Acta Crystallographica Section E Structure Reports Online
(2005)
61
m1379
(doi: 10.1107/s1600536805018581)
State-Resolved Gas-Surface Reactivity of Methane in the Symmetric C-H Stretch Vibration on Ni(100)
Physical Review Letters
(2005)
94
246104
Modeling flexible amphiphilic bilayers: A solvent-free off-lattice Monte Carlo study - art. no. 234711
J Chem Phys
(2005)
122
234711
(doi: 10.1063/1.1927509)
The use of a continuous flow-reactor employing a mixed hydrogen–liquid flow stream for the efficient reduction of imines to amines
Chemical Communications
(2005)
2909
(doi: 10.1039/b504854k)
Electric-field-controlled water and ion permeation of a hydrophobic nanopore
The Journal of Chemical Physics
(2005)
122
234706
(doi: 10.1063/1.1927514)
Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes
Journal of Chemical Physics
(2005)
122
234505
(doi: 10.1063/1.1938192)
