Results 211 to 220 of about 247,330 (265)

Multifunctional oxadiazole-based ultraviolet-emitting materials used as hosts for multicolor phosphorescence. [PDF]

Chem Sci
Chu L, Ma C, Zhang L, Zhou Y, Song J, Sun Q, Zhang ST, Yang W, Xue S.   +8 more
europepmc   +1 more source

Polarizable Vanadium Dipoles Promote Water Dissociation on Vanadium‐Based Metal Organic Framework

Advanced Functional Materials, EarlyView.
The polarization of unpaired V 3d electrons weakens the H─O bond to improve water dissociation by the dual Vδ+:O─H and Pλ−:H─O coupling hydrogen bonds formation and relaxation. P@V‐MOF electrocatalyst shows low overpotentials (94 mV in acid, 178 mV in neutral, and 77 mV in alkaline solutions) with excellent stability for effective overall water ...
Xinjuan Liu, Jun Xu, Minmin Fan, Jingcheng Xu, Mengyuan Li, Yun Gong, Weiwei Yang, Lei Li, Yong Zhou, Deqiang Zhao, Yuhua Xue, Xingtao Xu, Chang Q. Sun, Liming Dai   +13 more
wiley   +1 more source

Efficient near-infrared emission benefits from slowing down the internal conversion process. [PDF]

Chem Sci
Xie M, Zhou Y, Zhou H, Ma C, Sun Q, Zhang ST, Zhang Y, Yang W, Xue S.   +8 more
europepmc   +1 more source

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Theoretical Calculation of TAM and Correction of Topography

2004 International Conference on MEMS, NANO and Smart Systems (ICMENS'04), 2004
A two-sphere system is applied to simulate the electrostatic force between the tip and the sample of tunneling acoustic microscopy (TAM). And theoretical calculation of this electrostatic force is presented. The cause of the distortion of topography obtained by feed back system is analyzed, and a method to correct this distortion is given.
Sidan Du, Lian Cai, Duntang Gao
openaire   +1 more source

Theoretical calculation of polarizability isotope effects

Journal of Molecular Modeling, 2017
We propose a scheme to estimate hydrogen isotope effects on molecular polarizabilities. This approach combines the any-particle molecular orbital method, in which both electrons and H/D nuclei are described as quantum waves, with the auxiliary density perturbation theory, to calculate analytically the polarizability tensor. We assess the performance of
Félix, Moncada, Roberto, Flores-Moreno, Andrés, Reyes   +2 more
openaire   +2 more sources

Calculation of theoretical yields in metabolic networks*

Biochemistry and Molecular Biology Education, 2004
AbstractNature has created elaborate networks of reactions to convert substrates into the building blocks of living cells as well as a myriad of natural products. The biosynthetic pathways responsible for each metabolite produced have a certain material and energetic “cost” associated with them.
Avantika, Shastri, John, Morgan
openaire   +2 more sources

Theoretical calculations on the Rydberg states of H2S

Chemical Physics Letters, 1992
Abstract Theoretical calculations are presented on the vertical spectra of H 2 S as well as along bending and symmetric dissociation paths. The results show that interactions of the dissociating 1 A 1 (5a 1 →6a 1 (4s)) state with the ( 2 b 1 → n s, n p, n d) Rydberg states might lead to predissociation of the latter, for Rydberg states up to “4d”.
Petsalakis, Ioannis D., Theodorakopoulos, Giannoula   +1 more
openaire   +2 more sources

Theoretical calculations of the Rydberg spectra of ArH

Molecular Physics, 1990
A series of multireference (MRD-CI) calculations are presented for the electronic states of ArH correlating with the atomic limits up to Ar(1S) + H* (n = 3), in order to provide transition energies corresponding to the possible Rydberg spectra of ArH. The computed transition energies for several 2Π → A 2∑+ transitions are found to be in good agreement ...
Theodorakopoulos, Giannoula, Petsalakis, Ioannis D., Buenker, R. J.   +2 more
openaire   +1 more source

A Calculation of the Theoretical Significance of Matched Bullets

Journal of Forensic Sciences, 2008
Abstract:  The comparison and identification of bullets from the striations that appear on their surfaces, after they have been fired from a gun, have been practiced since the 1920s. Although the significance of the correspondences of these impression marks has been empirically justified, there is a conspicuous absence of any theoretical foundation for
David, Howitt, Fred, Tulleners, Karen, Cebra, Shiahn, Chen   +3 more
openaire   +2 more sources

Theoretical calculations on the electronic states of XeH

Molecular Physics, 1992
Configuration interaction calculations have been carried out on the ground and ten excited states of XeH. The results are in agreement with the existing experimental data on the Rydberg spectra of this system. In addition, secondary minima are found in the first two excited states (A 2Σ+ and B′ 2Π) at internuclear distance of 5·0 bohr, where the two ...
Petsalakis, Ioannis D., Theodorakopoulos, Giannoula, Consta, S.   +2 more
openaire   +1 more source