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- Currently displaying 18741 - 18760 of 30196 publications
Accurate Induction Energies for Small Organic Molecules. 2. Development and Testing of Distributed Polarizability Models against SAPT(DFT) Energies.
Journal of Chemical Theory and Computation
(2007)
4
19
(doi: 10.1021/ct700105f)
A classical point charge model study of system size dependence of oxidation and reorganization free energies in aqueous solution
J Phys Chem B
(2007)
112
257
(doi: 10.1021/jp0748516)
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit
J Chem Phys
(2007)
127
184104
(doi: 10.1063/1.2790009)
A sydnone cycloaddition route to pyrazole boronic esters
Angew Chem Int Ed Engl
(2007)
46
8656
(doi: 10.1002/anie.200703767)
Synthetic nucleic acid secondary structures containing the four stereoisomers of 1,4-bis(thymine-1-yl) butane-2,3-diol
Organic & biomolecular chemistry
(2007)
6
81
(doi: 10.1039/b713888a)
Application of fragment-based lead generation to the discovery of novel, cyclic amidine β-secretase inhibitors with nanomolar potency, cellular activity, and high ligand efficiency
Journal of Medicinal Chemistry
(2007)
50
5912
(doi: 10.1021/jm070829p)
(1R,4R,7R,8R,9R)-8-Benz-yloxy-7-benzyl-oxymeth-yl-2,5,10-trioxa-tricyclo- [5.2.1.04,8]decan-9-ol
Acta Crystallographica Section E Structure Reports Online
(2007)
63
o4537
(doi: 10.1107/S1600536807053536)
Single-molecule level analysis of the subunit composition of the T cell receptor on live T cells.
Proceedings of the National Academy of Sciences of the United States of America
(2007)
104
17662
(doi: 10.1073/pnas.0700411104)
Clusters, liquids, and crystals of dialkyimidazolium salts. A combined perspective from ab initio and classical computer simulations
Acc Chem Res
(2007)
40
1156
(doi: 10.1021/ar700069c)
Optimized expanded ensembles for simulations involving molecular insertions and deletions. I. Closed systems
The Journal of chemical physics
(2007)
127
174103
(doi: 10.1063/1.2800320)
Nucleophilic activity of a linked bis{guanidine} leading to formation of a dicationic C4N4-heterocycle.
Organic & biomolecular chemistry
(2007)
5
3909
(doi: 10.1039/b715209d)
Atmospheric transformation of enols: A potential secondary source of carboxylic acids in the urban troposphere
Geophysical Research Letters
(2007)
34
2007GL031032
(doi: 10.1029/2007gl031032)
Investigating the specific interactions between carbonic anhydrase and a sulfonamide inhibitor by single-molecule force spectroscopy.
Langmuir : the ACS journal of surfaces and colloids
(2007)
23
12561
(doi: 10.1021/la702148v)
Molecular Recognition Controls the Organization of Mixed Self-Organized Bis-Urea-Based Mineralization Templates for CaCO3
Langmuir
(2007)
23
12655
(doi: 10.1021/la7026225)
A soft effective segment representation of semidilute polymer solutions
J Chem Phys
(2007)
127
171102
(doi: 10.1063/1.2803421)
Optimized effective potentials from electron densities in finite basis sets
The Journal of chemical physics
(2007)
127
174101
(doi: 10.1063/1.2800021)
Comment on 'Long-term atmospheric measurements of C-1-C-5 alkyl nitrates in the Pearl River Delta region of southeast China' by Simpson et al.
Atmospheric Environment
(2007)
41
7369
Does UV irradiation of PAH's synergistically increase their genotoxicity?
MUTAGENESIS
(2007)
22
449
Mutagenicity of tamoxifen-DNA adducts in human endometrial cells and in silico prediction of p53 mutation hotspots
MUTAGENESIS
(2007)
22
446
