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- Currently displaying 18681 - 18700 of 30141 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)
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit
Journal of Chemical Physics
(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)
Application of fragment-based lead generation to the discovery of novel, cyclic amidine beta-secretase inhibitors with nanomolar potency, cellular activity, and high ligand efficiency.
Journal of medicinal chemistry
(2007)
50
5912
(doi: 10.1021/jm070829p)
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)
(1R,4R,7R,8R,9R)-8-Benzyloxy-7-benzyloxymethyl-2,5,10-trioxatricyclo[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
Accounts of chemical research
(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
ARTN L21801
(doi: 10.1029/2007GL031032)
Molecular recognition controls the organization of mixed self-organized bis-urea-based mineralization templates for CaCO3
Langmuir : the ACS journal of surfaces and colloids
(2007)
23
12655
(doi: 10.1021/la7026225)
Investigating the specific interactions between carbonic anhydrase and a sulfonamide inhibitor by single-molecule force spectroscopy.
Langmuir
(2007)
23
12561
(doi: 10.1021/la702148v)
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
Comparison of simple perturbation-theory estimates for the liquid-solid and the liquid-vapor interfacial free energies of Lennard-Jones systems
Molecular Simulation
(2007)
33
1023
(doi: 10.1080/08927020701579352)
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
