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Picometer Detection by Adaptive Holographic Interferometry
Published in Klaus D. Sattler, Fundamentals of PICOSCIENCE, 2013
Based on the model described earlier, the electron density and the electrostatic potential of the active site of the complex were studied by different methods (Muzet et al. 2003): Use of the multipolar charge density parameters, transferred from multipolar atoms database. As a preliminary step to this study, multipolar parameters have been modeled for NADP+based on studying the cofactor NAD+, which is an analog of NADP +. Then, these parameters were added to the database.Multipolar refinement with MoPro for the protein main chain atoms. Only a subset of the structure including atoms with B-factor values less than 8Å was subjected to the calculations, because the high thermal motion of atoms does not allow multipolar analysis.Computing DFT potential using software SIESTA. For these calculations, the atomic positions were fixed at the crystallographic geometry.
Synthesis, spectroscopic characterization and solid-state electrical behavior of [Ni(L)2] [L = 1,2-di(4-methoxyphenyl)ethene-1,2-dithiolate]: a computational investigation on UV–vis-NIR absorption and electrical transport
Published in Journal of Coordination Chemistry, 2023
Arghya Dutta, Sanjay Mondal, Soumya Biswas, Vinayak B Kamble, Shubhamoy Chowdhury, Rajarshi Ghosh
The program package GAUSSIAN-09 Revision C.01 was used for calculations [11]. The gas phase geometries of the compound were fully optimized with symmetry restrictions in the singlet ground state with the gradient-corrected DFT level coupled with PBE [12]. The def2-TZVP basis set [13] was used for 1. Time-dependent DFT (TD-DFT) was employed for 1 in chloroform [14] solution, the latter being described by the conductor like polarizable continuum model (C-PCM) [15]. DFT was employed to optimize the ground state and band structure calculations as implemented in SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) code [16]. A mesh cut off of 300 Ry with a triple-ζ (def2-TZVP) basis set [13] at 300 K was considered during band structure calculations. We choose Perdew–Burke–Ernzerhof (PBE) [12] generalized gradient approximation (GGA) exchange-correlation functional for all calculations as implemented in the SIESTA program suite.