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Currently displaying 20781 - 20800 of 30425 publications

Toward a Monte Carlo program for simulating vapor–liquid phase equilibria from first principles

MJ McGrath, JI Siepmann, I-FW Kuo, CJ Mundy, J VandeVondele, M Sprik, J Hutter, F Mohamed, M Krack, M Parrinello

Computer Physics Communications

(2005)

169

289

(doi: 10.1016/j.cpc.2005.03.065)

Frontiers in computational biophysics: A symposium in honor of Martin Karplus

CB Post, CM Dobson

Structure

(2005)

949

(doi: 10.1016/j.str.2005.06.003)

Selective oxidation of benzene to phenol with nitrous oxide over MFI zeolites. 1. On the role of iron and aluminum

EJM Hensen, Q Zhu, RAJ Janssen, PCMM Magusin, PJ Kooyman, RA van Santen

Journal of Catalysis

(2005)

233

123

(doi: 10.1016/j.jcat.2005.04.009)

The recent turnaround in stratospheric ozone over northern middle latitudes: A dynamical modeling perspective - art. no. L12821

P Hadjinicolaou, JA Pyle, NRP Harris

Geophysical Research Letters

(2005)

(doi: 10.1029/2005GL022476)

Second-sphere coordination in anion binding: sodium hexaamminecobalt(III) tetrakis(4-fluorobenzoate) monohydrate

RP Sharma, R Bala, R Sharma, AD Bond

Acta Crystallogr C

(2005)

m356

(doi: 10.1107/s0108270105018500)

Scanning tunneling microscopy investigation of the structure of methanethiolate on Ag(111).

M Yu, SM Driver, DP Woodruff

Langmuir

(2005)

7285

(doi: 10.1021/la0503810)

Novel Monte Carlo scheme for systems with short-ranged interactions - art. no. 244106

GC Boulougouris, D Frenkel

Journal of Chemical Physics

(2005)

122

244106

(doi: 10.1063/1.1931652)

Diastereoselective amplification of an induced-fit receptor from a dynamic combinatorial library.

PT Corbett, LH Tong, JKM Sanders, S Otto

J Am Chem Soc

(2005)

127

8902

(doi: 10.1021/ja050790i)

The crystal structure of Escherichia coli ketopantoate reductase with NADP+ bound

CMC Lobley, A Ciulli, HM Whitney, G Williams, AG Smith, C Abell, TL Blundell

Biochemistry

(2005)

8930

(doi: 10.1021/bi0502036)

Cooperative folding in a multi-domain protein.

S Batey, LG Randles, A Steward, J Clarke

Journal of Molecular Biology

(2005)

349

1045

(doi: 10.1016/j.jmb.2005.04.028)

Lattice-Boltzmmann simulations of the sedimentation of charged disks

F Capuani, I Pagonabarraga, D Frenkel

(2005)

(doi: 10.48550/arxiv.cond-mat/0506655)

(μ2-Bicarbonato-κ2O,O′)[μ2-1,4,8,11,14,18,23,27-octaaza-6,16,25(1,3)-tribenzenabicyclo[9.9.9]nonacosaphane]dicopper(II) triperchlorate acetonitrile solvate

S Derossi, AD Bond, CJ McKenzie, J Nelson

Acta Crystallographica Section E: Crystallographic Communications

(2005)

m1379

(doi: 10.1107/S1600536805018581)

State-resolved gas-surface reactivity of methane in the symmetric C-H stretch vibration on Ni(100) - art. no. 246104

P Maroni, DC Papageorgopoulos, M Sacchi, TT Dang, RD Beck, TR Rizzo

Physical Review Letters

(2005)

246104

(doi: 10.1103/physrevlett.94.246104)