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Currently displaying 24001 - 24020 of 30197 publications

On the resolution of identity Coulomb energy approximation in density functional theory

C-K Skylaris, L Gagliardi, NC Handy, AG Ioannou, S Spencer, A Willetts

Journal of Molecular Structure: THEOCHEM

(2000)

501-502

229

(doi: 10.1016/S0166-1280(99)00434-0)

Determining the structure of trimethylphosphine bound to the Bronsted acid site in zeolite HY: Double-resonance NMR and ab initio studies

H-M Kao, H Liu, J-C Jiang, S-H Lin, CP Grey

The Journal of Physical Chemistry B

(2000)

104

4923

(doi: 10.1021/jp994199h)

Imaging the surface and the interface atoms of an oxide film on Ag{111} by scanning tunneling microscopy: Experiment and theory

CI Carlisle, DA King, M Bocquet, J Cerda, P Sautet

Physical review letters

(2000)

3899

(doi: 10.1103/physrevlett.84.3899)

Kinetic constraints in the phase transitions of chemisorbed carbon monoxide on Co{10(1)over-bar0} at high coverages

J Gu, YY Yeo, WS Sim, DA King

Journal of Physical Chemistry B

(2000)

104

4684

(doi: 10.1021/jp994243t)

Characterization of cyclic triphosphenium ions in solution, and the crystal and molecular structure of 1,1,3,3‐tetraphenyl‐tetrahydro‐1,2,3‐triphosphenium hexachlorostannate

JA Boon, HL Byers, KB Dillon, AE Goeta, DA Longbottom

Heteroatom Chemistry

(2000)

226

(doi: 10.1002/(sici)1098-1071(2000)11:3<226::aid-hc11>3.0.co;2-m)

The Effect of Varying Substituents on the Equilibrium Distribution and Conformation of Macrocyclic Steroidal N-Acyl Hydrazones

MG Simpson, SP Watson, N Feeder, JE Davies, JK Sanders

Organic letters

(2000)

1435

(doi: 10.1021/ol005754x)

Adsorption of water on the NaCl(001) surface. III. Monte Carlo simulations at ambient temperatures

O Engkvist, AJ Stone

The Journal of Chemical Physics

(2000)

112

6827

(doi: 10.1063/1.481257)

A host–guest complex of diaquabis[1-hydroxy-2(1H)-pyridinethionato-O,S]magnesium(II) and 2,2′-dithiobis(pyridine N-oxide)

A Bond, W Jones

Acta Crystallographica Section C Crystal Structure Communications

(2000)

436

(doi: 10.1107/S0108270199013608)

Chemical dissection and reassembly of amyloid fibrils formed by a peptide fragment of transthyretin11Edited by F. E. Cohen

CE MacPhee, CM Dobson

Journal of Molecular Biology

(2000)

297

1203

(doi: 10.1006/jmbi.2000.3600)

The pathway to reorientation in ammonium fluoride

A Alavi, RM Lynden-Bell, RJC Brown

Chemical Physics Letters

(2000)

320

487

(doi: 10.1016/s0009-2614(00)00267-0)

Ligand‐Directed Structural Modification of Imidotin(II) Cubanes: The Mixed Oxidation State Double‐Cubanes [Sn7{2‐NR}8]⋅n THF (R=Pyrimidinyl, 5‐Methylpyridinyl)

F Benevelli, EL Doyle, EA Harron, N Feeder, EA Quadrelli, D Sáez, DS Wright

Angewandte Chemie (International ed. in English)

(2000)

1501

(doi: 10.1002/(SICI)1521-3773(20000417)39:8<1501::AID-ANIE1501>3.0.CO;2-N)

Synthesis of High‐Mannose Type Neoglycolipids: Active Targeting of Liposomes to Macrophages in Gene Therapy

A Düffels, LG Green, SV Ley, AD Miller

Chemistry A European Journal

(2000)

1416

(doi: 10.1002/(sici)1521-3765(20000417)6:8<1416::aid-chem1416>3.0.co;2-o)

“Hearing” Bond Breakage. Measurement of Bond Rupture Forces Using a Quartz Crystal Microbalance