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Autor:
Sven Thorwirth, Jennifer van Wijngaarden, Weslley G. D. P. Silva, Gabrielle Daudet, Sem Perez
Publikováno v:
The Journal of Chemical Physics. 154:164303
The conformational space of diallylamine (DAA) was investigated using rotational spectroscopy from 7 to 19 GHz aided by quantum chemical calculations. Extensive conformational searches using density functional theory B3LYP-D3(BJ) and the ab initio MP
Publikováno v:
The Journal of Chemical Physics. 154:134708
Elemental copper and potassium are immiscible under ambient conditions. It is known that pressure is a useful tool to promote the reaction between two different elements by modifying their electronic structure significantly. Here, we predict the form
Publikováno v:
The Journal of Chemical Physics. 154:124301
The photoreduction of a Keggin type lacunary tungstomolybdophosphate, α-(Bu4N)4[H3PW9Mo2O39], in acetonitrile, led to the formation of a monoreduced lacunary heteropoly anion, or a one electron reduced "heteropoly blue" species, whereby the added "b
Publikováno v:
The Journal of Chemical Physics. 154:114707
Ce-based intermetallics are of interest due to the potential to study the interplay of localized magnetic moments and conduction electrons. Our work on Ce-based germanides led to the identification of a new homologous series An+1MnX3n+1 (A = rare ear
Autor:
Zhutian Ding, Annabella Selloni
Publikováno v:
The Journal of Chemical Physics. 154:114708
We investigate the solvation structure of flat and stepped MgO(001) in neutral liquid water using ab initio molecular dynamics based on a hybrid density functional with dispersion corrections. Our simulations show that the MgO surface is covered by a
Publikováno v:
The Journal of chemical physics. 151(1)
We report conformational and vibrational assignments of vacuum ultraviolet mass-analyzed threshold ionization spectrum of the isolated gauche conformer, based on previously determined conformer-specific photoionization and conformational stabilities
Publikováno v:
The Journal of chemical physics. 150(20)
Radiation damage and stimulated desorption of nucleotides 2'-deoxyadenosine 5'-monophosphate (dAMP), adenosine 5'-monophosphate (rAMP), 2'-deoxycytidine 5'-monophosphate (dCMP), and cytidine 5'-monophosphate (rCMP) deposited on Au have been measured
Publikováno v:
The Journal of chemical physics. 150(17)
Motivated by a recent experiment [C. Guo et al., Proc. Natl. Acad. Sci. U. S. A. 113, 10785 (2016)], we carry out a theoretical study of electron transport through peptide-based single-molecule junctions. We analyze the pristine hepta-alanine and its
Autor:
Wolfgang Paul, Timur Shakirov
Publikováno v:
The Journal of chemical physics. 150(8)
The competition between chain stiffness and chain collapse gives rise to complex low temperature morphologies of single polymer chains, in our case alkanes. These structures are characterized by specific sequences of dihedral angles along the chain,
Publikováno v:
The Journal of chemical physics. 150(7)
Thermodynamically stable conformers of secondary structural elements make a stable tertiary/quaternary structure that performs its proper biological function efficiently. Formation mechanisms of secondary and tertiary/quaternary structural elements f