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  • Currently displaying 19261 - 19280 of 30726 publications
Author(s)
Publication title
Journal Name
Publication year
Accurate Induction Energies for Small Organic Molecules: 1. Theory
AJ Misquitta, AJ Stone
J Chem Theory Comput
(2007)
4
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit.
B Santra, A Michaelides, M Scheffler
The Journal of Chemical Physics
(2007)
127
A Sydnone Cycloaddition Route to Pyrazole Boronic Esters
DL Browne, MD Helm, A Plant, JPA Harrity
Angewandte Chemie (International ed. in English)
(2007)
46
(1R,4R,7R,8R,9R)-8-Benz­yloxy-7-benzyl­oxymeth­yl-2,5,10-trioxa­tricyclo­[5.2.1.04,8]decan-9-ol
PK Sharma, P Nielsen, AD Bond
Acta Crystallographica Section E: Crystallographic Communications
(2007)
63
Synthetic nucleic acid secondary structures containing the four stereoisomers of 1,4-bis(thymine-1-yl)butane-2,3-diol
MS Christensen, AD Bond, P Nielsen
Org Biomol Chem
(2007)
6
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
PD Edwards, JS Albert, M Sylvester, D Aharony, D Andisik, O Callaghan, JB Campbell, RA Carr, G Chessari, M Congreve, M Frederickson, RHA Folmer, S Geschwindner, G Koether, K Kolmodin, J Krumrine, RC Mauger, CW Murray, L-L Olsson, S Patel, N Spear, G Tian
Journal of medicinal chemistry
(2007)
50
Single-molecule level analysis of the subunit composition of the T cell receptor on live T cells.
JR James, SS White, RW Clarke, AM Johansen, PD Dunne, DL Sleep, WJ Fitzgerald, SJ Davis, D Klenerman
Proceedings of the National Academy of Sciences of the United States of America
(2007)
104
Clusters, liquids, and crystals of dialkyimidazolium salts. A combined perspective from ab initio and classical computer simulations.
MG Del Pópolo, J Kohanoff, RM Lynden-Bell, C Pinilla
Acc Chem Res
(2007)
40
Atmospheric transformation of enols: A potential secondary source of carboxylic acids in the urban troposphere
AT Archibald, MR McGillen, CA Taatjes, CJ Percival, DE Shallcross
Geophysical Research Letters
(2007)
34
Optimized expanded ensembles for simulations involving molecular insertions and deletions.: I.: Closed systems
FA Escobedo, FJ Martínez-Veracoechea
The Journal of Chemical Physics
(2007)
127
Nucleophilic activity of a linked bis{guanidine} leading to formation of a dicationic C4N4-heterocycle.
MP Coles, SF Lee, SH Oakley, G Estiu, PB Hitchcock
Org Biomol Chem
(2007)
5
Mutagenicity of tamoxifen-DNA adducts in human endometrial cells and in silico prediction of p53 mutation hotspots
E Liapis, PD Lewis, KIE McLuckie, PB Farmer, K Brown
MUTAGENESIS
(2007)
22
Learning the language of bacteria
JT Hodgkinson, M Welch, DR Spring
ACS Chemical Biology
(2007)
2
Comparison of simple perturbation-theory estimates for the liquid–solid and the liquid–vapor interfacial free energies of Lennard-Jones systems
C Valeriani, Z-J Wang, D Frenkel
Molecular Simulation
(2007)
33
Molecular Recognition Controls the Organization of Mixed Self-Organized Bis-Urea-Based Mineralization Templates for CaCO3
BP Pichon, S Cantin, MMJ Smulders, MRJ Vos, N Chebotareva, DC Popescu, O van Asselen, F Perrot, R Sijbesma, NAJM Sommerdijk
Langmuir : the ACS journal of surfaces and colloids
(2007)
23
Does UV irradiation of PAH's synergistically increase their genotoxicity?
AY Omer, GDD Jones, PB Farmer, KIE McLuckie
MUTAGENESIS
(2007)
22
Investigating the specific interactions between carbonic anhydrase and a sulfonamide inhibitor by single-molecule force spectroscopy
SG Kamper, L Porter-Peden, R Blankespoor, K Sinniah, D Zhou, C Abell, T Rayment
Langmuir : the ACS journal of surfaces and colloids
(2007)
23
A flow process for the multistep synthesis of the alkaloid natural product oxomaritidine: A new paradigm for molecular assembly
IR Baxendale, J Deeley, CM Griffiths-Jones, SV Ley, S Saaby, GK Tranmer
Chemtracts
(2007)
20
Comment on 'Long-term atmospheric measurements of C1-C5 alkyl nitrates in the Pearl River Delta region of southeast China' by Simpson et al.
AT Archibald, MAH Khan, LA Watson, KC Clemitshaw, SR Utembe, ME Jenkin, DE Shallcross
Atmospheric Environment
(2007)
41
A soft effective segment representation of semidilute polymer solutions.
C Pierleoni, B Capone, J-P Hansen
J Chem Phys
(2007)
127