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Methods and Models of Theoretical Calculation for Single-Molecule Magnets
Magnetochemistry, 2021 Theoretical calculation plays an important role in the emerging field of single-molecule magnets (SMMs). It can not only explain experimental phenomena but also provide synthetic guidance.
Qian-Cheng Luo +2 more
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Theoretical Calculation of TAM and Correction of Topography
2004 International Conference on MEMS, NANO and Smart Systems (ICMENS'04), 2004A 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
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Theoretical calculation of polarizability isotope effects
Journal of Molecular Modeling, 2017We 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 +2 more
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Calculation of theoretical yields in metabolic networks*
Biochemistry and Molecular Biology Education, 2004AbstractNature 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
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Theoretical calculations on the Rydberg states of H2S
Chemical Physics Letters, 1992Abstract 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. +1 more
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Theoretical calculations of the Rydberg spectra of ArH
Molecular Physics, 1990A 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 +2 more
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A Calculation of the Theoretical Significance of Matched Bullets
Journal of Forensic Sciences, 2008Abstract: 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 +3 more
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Theoretical calculations on the electronic states of XeH
Molecular Physics, 1992Configuration 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. +2 more
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Theoretical Calculation of the Electronic States of C2+
The Journal of Chemical Physics, 1968Results of ab initio calculations are presented for a series of valence levels of C2+ and for the two lowest states of C2 (x 1Σg+and X′ 3Πu). Correlation energies of all the levels are estimated by a new scheme taking into account near-degeneracy effects in the molecule and in the constituent ion pairs.
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Theoretical calculation of pentachlorophenol spectrum
2011 International Conference on Multimedia Technology, 2011Use the density functional optimization (DFT) B3LYP/6-311++G(d,p) to calculate the structure and infrared spectrum of pentachlorophenol. Besides, us the time-dependent density functional (TDDFT) B3LYP/6-311++G(d,p) to calculate uv-visible absorption spectrum of pentachlorophenol.
null Jianbin Du +2 more
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