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- Currently displaying 18421 - 18440 of 29869 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
The Journal of Physical Chemistry B
(2007)
112
257
(doi: 10.1021/jp0748516)
Accurate Induction Energies for Small Organic Molecules: 1. Theory.
Journal of Chemical Theory and Computation
(2007)
4
7
(doi: 10.1021/ct700104t)
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit.
The Journal of Chemical Physics
(2007)
127
184104
(doi: 10.1063/1.2790009)
A sydnone cycloaddition route to pyrazole boronic esters
Angewandte Chemie (International ed. in English)
(2007)
46
8656
(doi: 10.1002/anie.200703767)
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)
Synthetic nucleic acid secondary structures containing the four stereoisomers of 1,4-bis(thymine-1-yl) butane-2,3-diol
Organic and 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.
Proc Natl Acad Sci U S A
(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)
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)
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)
Optimized expanded ensembles for simulations involving molecular insertions and deletions.: I.: Closed systems
J Chem Phys
(2007)
127
174103
(doi: 10.1063/1.2800320)
Molecular Recognition Controls the Organization of Mixed Self-Organized Bis-Urea-Based Mineralization Templates for CaCO3
Langmuir
(2007)
23
12655
(doi: 10.1021/la7026225)
Optimized effective potentials from electron densities in finite basis sets.
J Chem Phys
(2007)
127
174101
(doi: 10.1063/1.2800021)
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
The Journal of Chemical Physics
(2007)
127
171102
(doi: 10.1063/1.2803421)
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
A flow process for the multistep synthesis of the alkaloid natural product oxomaritidine: A new paradigm for molecular assembly
Chemtracts
(2007)
20
462
