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- Currently displaying 15101 - 15120 of 31155 publications
Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian.
J Chem Theory Comput
(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)
Intramolecular nitrone dipolar cycloadditions: Control of regioselectivity and synthesis of naturally-occurring spirocyclic alkaloids
Org Biomol Chem
(2012)
10
8963
(doi: 10.1039/c2ob26333e)
Rapid Formation of Secondary Organic Aerosol from the Photolysis of 1-Nitronaphthalene: Role of Naphthoxy Radical Self-reaction
Environmental science & technology
(2012)
46
11813
(doi: 10.1021/es302841j)
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)
Aldol reactions catalyzed by l -proline functionalized polymeric nanoreactors in water
Chemical Communications
(2012)
48
9699
(doi: 10.1039/c2cc35170f)
Twisting transition between crystalline and fibrillar phases of aggregated peptides
Physical Review Letters
(2012)
109
158101
Flow microwave technology and microreactors in synthesis
Australian Journal of Chemistry
(2012)
66
131
(doi: 10.1071/CH12365)
Kinetic control of catalytic CVD for high-quality graphene at low temperatures.
ACS Nano
(2012)
6
9996
(doi: 10.1021/nn303674g)
A two-directional strategy for the diversity-oriented synthesis of macrocyclic scaffolds
Org Biomol Chem
(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)
A state-to-state dynamical study of the Br + H2 reaction: comparison of quantum and classical trajectory results.
Physical chemistry chemical physics : PCCP
(2012)
14
13067
(doi: 10.1039/c2cp41825h)
Application of inhomogeneous fluid solvation theory to model the distribution and thermodynamics of water molecules around biomolecules.
Physical chemistry chemical physics : PCCP
(2012)
14
15106
(doi: 10.1039/c2cp42631e)
Dual template synthesis of a highly mesoporous SSZ-13 zeolite with improved stability in the methanol-to-olefins reaction
Chemical communications (Cambridge, England)
(2012)
48
9492
(doi: 10.1039/c2cc33994c)
Spin-Transfer Pathways in Paramagnetic Lithium Transition-Metal Phosphates from Combined Broadband Isotropic Solid-State MAS NMR Spectroscopy and DFT Calculations
Journal of the American Chemical Society
(2012)
134
17178
(doi: 10.1021/ja306876u)
A highly compliant protein native state with a spontaneous-like mechanical unfolding pathway.
Journal of the American Chemical Society
(2012)
134
17068
(doi: 10.1021/ja305862m)
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
Angew Chem Int Ed Engl
(2012)
51
11073
(doi: 10.1002/anie.201206281)
Lithocholic acid is an endogenous inhibitor of MDM4 and MDM2.
Proceedings of the National Academy of Sciences of the United States of America
(2012)
109
16906
(doi: 10.1073/pnas.1215060109)
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)