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- Currently displaying 20181 - 20200 of 29283 publications
Improving numerical integration through basis set expansion
Theoretical Chemistry Accounts
(2004)
112
410
(doi: 10.1007/s00214-004-0613-0)
Calculation of nuclear magnetic resonance shielding constants using potential-based methods
Chemical Physics Letters
(2004)
399
84
(doi: 10.1016/j.cplett.2004.09.112)
Representation and use of chemistry in the global electronic age
Organic and Biomolecular Chemistry
(2004)
2
3192
(doi: 10.1039/b410732b)
Open access and the Chemical Semantic Web.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2004)
229
U601
Metal–carbon bond energies for adsorbed hydrocarbons from calorimetric data
Surface Science
(2004)
572
179
(doi: 10.1016/j.susc.2004.08.015)
One-state downhill versus conventional protein folding
J Mol Biol
(2004)
344
295
(doi: 10.1016/j.jmb.2004.09.069)
Selection of a Pentameric Host in the Host–Guest Complexes {[{[P(μ‐NtBu)]2(μ‐NH)}5]⋅I}−[Li(thf)4]+ and [{[P(μ‐NtBu)]2(μ‐NH)}5]⋅HBr⋅THF
Chemistry - A European Journal
(2004)
10
{6066-6072}
(doi: 10.1002/chem.200400320)
MD simulations of spontaneous membrane protein/detergent micelle formation
J Am Chem Soc
(2004)
126
15948
(doi: 10.1021/ja044819e)
Preparation of enantiopure butane-2,3-diacetals of glycolic acid and alkylation reactions leading to alpha-hydroxyacid and amide derivatives
Organic & biomolecular chemistry
(2004)
2
3608
(doi: 10.1039/b412788a)
Studies on the generation of enolate anions from butane-2,3-diacetal protected glycolic acid derivatives and subsequent highly diastereoselective coupling reactions with aldehydes and acid chlorides
Org Biomol Chem
(2004)
2
3618
(doi: 10.1039/b412790k)
Molecular surface point environments for virtual screening and the elucidation of binding patterns (MOLPRINT 3D).
J Med Chem
(2004)
47
6569
(doi: 10.1021/jm049611i)
Water-soluble hydroxyalkylated phosphines: examples of their differing behaviour toward ruthenium and rhodium
Dalton Trans
(2004)
4202
(doi: 10.1039/b411701h)
Atomic vibrations in disordered systems: Comparison of disordered diamond lattices and a realistic amorphous silicon model
11TH INTERNATIONAL CONFERENCE ON PHONON SCATTERING IN CONDENSED MATTER, PROCEEDINGS
(2004)
1
2904
(doi: 10.1002/pssc.200405362)
A molecular dynamics simulation of the melting points and glass transition temperatures of myo- and neo-inositol
The Journal of chemical physics
(2004)
121
9565
(doi: 10.1063/1.1806792)
A Test for Homology: Photoactive Crystalline Assemblies Involving Linear Templates Based on a Homologous Series of Phloroglucinols
Organic letters
(2004)
6
4647
(doi: 10.1021/ol0484052)
Origins of Helix−Coil Switching in a Light-Sensitive Peptide
Biochemistry
(2004)
43
15329
(doi: 10.1021/bi048152k)
The folding of spectrin domains II: Phi-value analysis of R16
J Mol Biol
(2004)
344
207
(doi: 10.1016/j.jmb.2004.09.023)
The folding of spectrin domains I: wild-type domains have the same stability but very different kinetic properties
Journal of molecular biology
(2004)
344
195
(doi: 10.1016/j.jmb.2004.09.037)
NO to NO2- conversion by divalent lanthanides: synthesis and crystal structure of [Sm(Tp(Me2,4-Et))(2)NO2]
Polyhedron
(2004)
23
2709
(doi: 10.1016/j.poly.2004.05.018)
Individual molecules of dye-labeled DNA act as a reversible two-color switch upon application of an electric field.
Angew Chem Int Ed Engl
(2004)
43
5926
(doi: 10.1002/anie.200460323)
