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Journal of Physical Chemistry A
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2.64
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#1Nobuhiro YanaiH-Index: 26
#2Kengo SuzukiH-Index: 1
Last.Nobuo KimizukaH-Index: 40
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#1Sarah Khanniche (MIT: Massachusetts Institute of Technology)
#2William H. Green (MIT: Massachusetts Institute of Technology)H-Index: 48
Despite the promising role of cyclopentanone as a bio-derived fuel, thermodynamic and kinetic data are lacking for low temperature oxidation regimes. In this study, ab initio calculations at the CBS-QB3 level explore the subsequent reactivity that results from O2-addition to 2- and 3-oxo cyclopentyl radicals, including expected reaction classes such as intra-H migration, HO2-elimination, cyclic ether formation and β-scission along with their thermodynamic parameters. Some of the rates are simila...
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#1Jia-Jia YangH-Index: 3
#2Xiang-Yang LiuH-Index: 8
Last.Ganglong CuiH-Index: 19
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General variations of electronic states are discussed, and the state “vertical” and “horizontal” displacements are explored. Quantum dynamics of the wave function modulus and phase components is examined, and the associated continuity relations are summarized. The probability and current contributions to overall information-theoretic (IT) descriptors of the state global and gradient entropy/information content are identified. These resultant measures are used to determine the phase equilibria in...
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#1Paul MartiniH-Index: 2
#2Lorenz KranabetterH-Index: 4
Last.Olof Echt (UNH: University of New Hampshire)H-Index: 21
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High-resolution mass spectra of helium droplets doped with gold and ionized by electrons reveal HenAu+ cluster ions. Additional doping with heavy noble gases results in NenAu+, ArnAu+, KrnAu+, and XenAu+ cluster ions. The high stability predicted for covalently bonded Ar2Au+, Kr2Au+, and Xe2Au+ is reflected in their relatively high abundance. Surprisingly, the abundance of Ne2Au+ which is predicted to have zero covalent bonding character and no enhanced stability features a local maximum, too. T...
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The intramolecular CFHX (X = O or S) H-bond and JFH SSCCs in 2-fluorophenol and 2-fluorothiophenol were investigated experimentally by 1H and 19F NMR and theoretically in the framework of the Natural Bond Orbital Analysis. In contrast with recent findings from the literature, the results obtained in this work showed that an intramolecular H-bond is formed in the cis conformers and that it has an electrostatic origin. Such intramolecular electrostatic H-bond is the interaction that rules the c...
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