Turnitin
降AI改写
早检测系统
早降重系统
Turnitin-UK版
万方检测-期刊版
维普编辑部版
Grammarly检测
Paperpass检测
checkpass检测
PaperYY检测
Long-range corrected hybrid density functionals with improved dispersion corrections
By incorporating the improved empirical atom–atom dispersion corrections from DFT-D3
[Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, HJ Chem. Phys. 2010, 132, 154104], two long …
[Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, HJ Chem. Phys. 2010, 132, 154104], two long …
Systematic improvement of a classical molecular model of water
We report the iAMOEBA (“inexpensive AMOEBA”) classical polarizable water model. The
iAMOEBA model uses a direct approximation to describe electronic polarizability, in which …
iAMOEBA model uses a direct approximation to describe electronic polarizability, in which …
M2(m-dobdc) (M = Mg, Mn, Fe, Co, Ni) Metal–Organic Frameworks Exhibiting Increased Charge Density and Enhanced H2 Binding at the Open Metal Sites
The well-known frameworks of the type M2 (dobdc)(dobdc4–= 2, 5-dioxido-1, 4-
benzenedicarboxylate) have numerous potential applications in gas storage and …
benzenedicarboxylate) have numerous potential applications in gas storage and …
Mechanistic studies of the rhodium-catalyzed direct C–H amination reaction using azides as the nitrogen source
Direct C–H amination of arenes offers a straightforward route to aniline compounds without
necessitating aryl (pseudo) halides as the starting materials. The recent development in this …
necessitating aryl (pseudo) halides as the starting materials. The recent development in this …
Amphiphilicity determines nanostructure in protic ionic liquids
The bulk structure of the two oldest ionic liquids (ILs), ethylammonium nitrate (EAN) and
ethanolammonium nitrate (EtAN), is elucidated using neutron diffraction. The spectra were …
ethanolammonium nitrate (EtAN), is elucidated using neutron diffraction. The spectra were …
Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein
We describe a new interface of the GPU parallelized Terachem electronic structure package
and the Amber molecular dynamics package for quantum mechanical (QM) and mixed QM …
and the Amber molecular dynamics package for quantum mechanical (QM) and mixed QM …
Fast and highly chemoselective alkynylation of thiols with hypervalent iodine reagents enabled through a low energy barrier concerted mechanism
Among all functional groups, alkynes occupy a privileged position in synthetic and medicinal
chemistry, chemical biology, and materials science. Thioalkynes, in particular, are highly …
chemistry, chemical biology, and materials science. Thioalkynes, in particular, are highly …
Characterization of the short-range couplings in excitation energy transfer
The electronic coupling in excitation energy transfer (EET) is composed of a Coulomb
coupling (which can be approximated as the Förster's dipole coupling), a Dexter's exchange …
coupling (which can be approximated as the Förster's dipole coupling), a Dexter's exchange …
Outer-valence electron spectra of prototypical aromatic heterocycles from an optimally tuned range-separated hybrid functional
DA Egger, S Weissman… - Journal of Chemical …, 2014 - ACS Publications
Density functional theory with optimally tuned range-separated hybrid (OT-RSH) functionals
has been recently suggested [Refaely-Abramson et al. Phys. Rev. Lett. 2012, 109, 226405] …
has been recently suggested [Refaely-Abramson et al. Phys. Rev. Lett. 2012, 109, 226405] …
Reliable energy level alignment at physisorbed molecule–metal interfaces from density functional theory
A key quantity for molecule–metal interfaces is the energy level alignment of molecular
electronic states with the metallic Fermi level. We develop and apply an efficient theoretical …
electronic states with the metallic Fermi level. We develop and apply an efficient theoretical …