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作者:Raouf Ghavami , Bakhtyar Sepehri
来源:[J].Journal of the Iranian Chemical Society(IF 1.467), 2016, Vol.13 (3), pp.519-529Springer
摘要:Abstract(#br)Benzenoid hydrocarbons are a group of the most important π -electron systems having the attention of both experimental and theoretical chemists for the last 100 years. In the present study, based on the general interaction properties function (GIPF) family descr...
作者:Peter Politzer , Jane S. Murray
来源:[J].Structural Chemistry(IF 1.772), 2017, Vol.28 (4), pp.1045-1063Springer
摘要:... Our computed polyazole electrostatic potentials are consistent with significant repulsion between the lone pairs of these nitrogens. Introducing an N-oxide linkage on one of them leads to some stabilization; the oxygen withdraws electronic charge from the heterocyclic rin...
作者:Jianyong Lei , Yun Chen , Xuejun Feng ...
来源:[J].Theoretical Chemistry Accounts(IF 2.233), 2014, Vol.133 (10), pp.1-6Springer
摘要:Abstract(#br)In order to understand the influences of the modification of E-ring on the main frame of camptothecin (CPT), studies of the E-ring modification resulted changes in the stability and the electrostatic potential around the main frame of CPT were performed by the den...
作者:Martha R. McCartney , Rafal E. Dunin-Borkowski , David J. Smith
来源:[J].Ultramicroscopy(IF 2.47), 2019, Vol.203, pp.105-118Elsevier
摘要:... In this paper, we present a review of the application of off-axis electron holography to the quantitative measurement of electrostatic potentials and charge density distributions. We begin with a short overview of the theoretical and experimental basis of the technique. Pract...
作者:Wiktor Zierkiewicz , Mariusz Michalczyk
来源:[J].Theoretical Chemistry Accounts(IF 2.233), 2017, Vol.136 (10)Springer
摘要:... These energies are related to the most negative values on the electrostatic potential surfaces ( V s ,min) of the ammonia derivatives. In the case of the chlorinated amine complexes, the positive correlation between the Δ E and V s ,min is observ...
作者:Runtian Chu , Xueying Zhang , Lingpeng Meng ...
来源:[J].Journal of Molecular Modeling(IF 1.984), 2017, Vol.23 (12)Springer
摘要:For inorganic benzenes C3N3X3 and B3O3X3 (X = H, F, CN), the positive electrostatic potentials (π-hole) were discovered above and below the inorganic benzene ring center. Then, the π-hole interactions between ...
作者:C. Satheesan Babu , Pei-Kun Yang , Carmay Lim
来源:[J].Journal of Biological Physics(IF 0.951), 2002, Vol.28 (2), pp.95-113Springer
摘要:Abstract(#br)Solvent-induced electrostatic potentials and field components at thesolute sites of model Na +q –Cs -q molecules were computed bysumming over either solvent charges ( q -summation) or solventmolecular centers ( M -summation) from molecular dynamics simulations...
作者:K. Babu , V. Ganesh , Shridhar R. Gadre ...
来源:[J].Theoretical Chemistry Accounts(IF 2.233), 2004, Vol.111 (2-6), pp.255-263Springer
摘要:...(#br)Experimental and theoretical studies of electron densities and the corresponding derived entities such as electrostatic potentials have been the primary means of understanding the chemical nature and electronic properties of crystalline substances. Conventional crystal ca...
作者:Jane S. Murray , Richard Gilardi , M. Edward Grice ...
来源:[J].Structural Chemistry(IF 1.772), 1996, Vol.7 (4), pp.273-280Springer
摘要:... We have used a nonlocal density functional procedure to compute the geometries and energies of these and three related molecules, and then calculated the ab initio SCF electrostatic potentials on their molecular surfaces. We attribute the high densities to the relatively smal...
作者:Peter Politzer , Jane S. Murray
来源:[J].Journal of Molecular Modeling(IF 1.984), 2015, Vol.21 (2), pp.1-11Springer
摘要:... These properties are (a) the anomalously strong positive electrostatic potentials in the central regions of their molecular surfaces, (b) the free space per molecule in their crystal lattices, and (c) their maximum heats of detonation per unit volume. Overall, sensitivity ten...

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