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- Currently displaying 14121 - 14140 of 30150 publications
Excitonic Coupling in Linear and Trefoil Trimer Perylenediimide Molecules Probed by Single-Molecule Spectroscopy
J Phys Chem B
(2012)
116
12878
(doi: 10.1021/jp307394x)
Analytical first and second derivatives for a fully polarizable QM/classical hamiltonian
Journal of Chemical Theory and Computation
(2012)
8
4270
(doi: 10.1021/ct300635c)
Connecting Macroscopic Observables and Microscopic Assembly Events in Amyloid Formation Using Coarse Grained Simulations
Plos Computational Biology
(2012)
8
e1002692
(doi: 10.1371/journal.pcbi.1002692)
The structure of the polo-box domain (PBD) of polo-like kinase 1 (Plk1) in complex with hydrocinnamoyl-derivatized PLHSpTA peptide
(2012)
(doi: 10.2210/pdb4e67/pdb)
Rapid Formation of Secondary Organic Aerosol from the Photolysis of 1‑Nitronaphthalene: Role of Naphthoxy Radical Self-reaction
Environ Sci Technol
(2012)
46
11813
(doi: 10.1021/es302841j)
Aldol reactions catalyzed by l-proline functionalized polymeric nanoreactors in water
Chemical communications (Cambridge, England)
(2012)
48
9699
(doi: 10.1039/c2cc35170f)
Twisting transition between crystalline and fibrillar phases of aggregated peptides.
Physical Review Letters
(2012)
109
158101
Kinetic control of catalytic CVD for high-quality graphene at low temperatures
ACS nano
(2012)
6
9996
(doi: 10.1021/nn303674g)
Flow Microwave Technology and Microreactors in Synthesis
Australian Journal of Chemistry
(2012)
66
131
(doi: 10.1071/ch12365)
A two-directional strategy for the diversity-oriented synthesis of macrocyclic scaffolds
Organic & biomolecular chemistry
(2012)
10
7545
(doi: 10.1039/c2ob26272j)
Switching between halogen- and hydrogen-bonding in stoichiometric variations of a cocrystal of a phosphine oxide
CrystEngComm
(2012)
14
6110
(doi: 10.1039/c2ce25653c)
Application of inhomogeneous fluid solvation theory to model the distribution and thermodynamics of water molecules around biomolecules
Phys Chem Chem Phys
(2012)
14
15106
(doi: 10.1039/c2cp42631e)
A state-to-state dynamical study of the Br + H 2 reaction: comparison of quantum and classical trajectory results
Physical chemistry chemical physics : PCCP
(2012)
14
13067
(doi: 10.1039/c2cp41825h)
Spin-transfer pathways in paramagnetic lithium transition-metal phosphates from combined broadband isotropic solid-state MAS NMR spectroscopy and DFT calculations.
J Am Chem Soc
(2012)
134
17178
(doi: 10.1021/ja306876u)
A Highly Compliant Protein Native State with a Spontaneous-like Mechanical Unfolding Pathway
J Am Chem Soc
(2012)
134
17068
(doi: 10.1021/ja305862m)
Dual template synthesis of a highly mesoporous SSZ-13 zeolite with improved stability in the methanol-to- olefins reaction
Chemical Communications
(2012)
48
9492
(doi: 10.1039/c2cc33994c)
Taming the First-Row Diatomics: A Full Configuration Interaction Quantum Monte Carlo Study.
Journal of chemical theory and computation
(2012)
8
4138
(doi: 10.1021/ct300504f)
Selective RNA versus DNA G-quadruplex targeting by in situ click chemistry.
Angewandte Chemie International Edition
(2012)
51
11073
(doi: 10.1002/anie.201206281)
Salt anions promote the conversion of HypF-N into amyloid-like oligomers and modulate the structure of the oligomers and the monomeric precursor state.
Journal of molecular biology
(2012)
424
132
(doi: 10.1016/j.jmb.2012.09.023)
Improved description of soft layered materials with van der Waals density functional theory.
Journal of Physics: Condensed Matter
(2012)
24
424216