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- Currently displaying 10581 - 10600 of 29215 publications
On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies.
The Journal of Chemical Physics
(2015)
142
194114
(doi: 10.1063/1.4921037)
The crystal-fluid interfacial free energy and nucleation rate of NaCl from different simulation methods
The Journal of Chemical Physics
(2015)
142
194709
(doi: 10.1063/1.4921185)
Exploring the potential energy landscape of the Thomson problem via Newton homotopies
J Chem Phys
(2015)
142
194113
(doi: 10.1063/1.4921163)
Toward organometallic antischistosomal drug candidates.
Future Med Chem
(2015)
7
821
(doi: 10.4155/fmc.15.22)
Compilation and evaluation of gas phase diffusion coefficients of reactive trace gases in the atmosphere: Volume 2. Diffusivities of organic compounds, pressure-normalised mean free paths, and average Knudsen numbers for gas uptake calculations
Atmospheric Chemistry and Physics
(2015)
15
5585
(doi: 10.5194/acp-15-5585-2015)
Hypervalent Iodine(III) in Direct Carbon-Hydrogen Bond Functionalization
Synlett
(2015)
26
1785
(doi: 10.1055/s-0034-1379912)
Analysis of the performance of the CHESHIRE and YAPP methods at CASD-NMR round 3.
J Biomol NMR
(2015)
62
503
(doi: 10.1007/s10858-015-9940-9)
Solid on liquid deposition, a review of technological solutions
Microelectronic Engineering
(2015)
141
267
(doi: 10.1016/j.mee.2015.03.068)
Complete bilayer adsorption of C16TAB on the surface of mica using neutron reflection.
The Journal of Physical Chemistry B
(2015)
119
6457
(doi: 10.1021/acs.jpcb.5b00397)
Aggregation‐Prone Amyloid‐β⋅CuII Species Formed on the Millisecond Timescale under Mildly Acidic Conditions
Chembiochem
(2015)
16
1293
(doi: 10.1002/cbic.201500080)
Selective, rapid and optically switchable regulation of protein function in live mammalian cells.
Nat Chem
(2015)
7
554
(doi: 10.1038/nchem.2253)
Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics
J Chem Phys
(2015)
142
191101
(doi: 10.1063/1.4921234)
Development of high performance poly (ether-ketone) composites based on novel processing technique
Materials & Design
(2015)
73
50
(doi: 10.1016/j.matdes.2015.02.007)
ChemInform Abstract: Electrochemical Selenium‐ and Iodonium‐Initiated Cyclization of Hydroxy‐Functionalized 1,4‐Dienes.
ChemInform
(2015)
46
no
(doi: 10.1002/chin.201522142)
Relative binding affinities of fluorobenzene ligands in cationic rhodium bisphosphine η6-fluorobenzene complexes probed using collision-induced dissociation
Journal of Organometallic Chemistry
(2015)
784
75
Structure and Dynamics of GeoCyp: A Thermophilic Cyclophilin with a Novel Substrate Binding Mechanism That Functions Efficiently at Low Temperatures
Biochemistry
(2015)
54
3207
(doi: 10.1021/acs.biochem.5b00263)
Computational study with DFT and kinetic models on the mechanism of photoinitiated aromatic perfluoroalkylations.
Organic Letters
(2015)
17
2676
(doi: 10.1021/acs.orglett.5b01069)
Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application
The Journal of chemical physics
(2015)
142
184107
(doi: 10.1063/1.4920975)
Quasi-combinatorial energy landscapes for nanoalloy structure optimisation.
Phys Chem Chem Phys
(2015)
17
28331
(doi: 10.1039/c5cp01198a)
The rod domain is not essential for the function of plectin in maintaining tissue integrity.
Mol Biol Cell
(2015)
26
2402
(doi: 10.1091/mbc.e15-01-0043)
