Author: Si, Yang; Zhang, Zheng; Wu, Wanrong; Fu, Qiuxia; Huang, Kang; Nitin, Nitin; Ding, Bin; Sun, Gang
Title: Daylight-driven rechargeable antibacterial and antiviral nanofibrous membranes for bioprotective applications Document date: 2018_3_16
ID: y3scrphl_37
Snippet: All calculations were performed using computational chemistry software package Gaussian 09 ver. 08. Initial geometries at ground state were optimized at unrestricted DFT-B3LYP/6-31+G(d,p) level of theory in conductor-like polarizable continuum model (CPCM)-H 2 O solvent. Using these geometries, the nature of singlet and triplet excited energy calculations was performed using the TDDFT-B3LYP/6-31+G (d,p) level of theory in CPCM-H 2 O solvent. The .....
Document: All calculations were performed using computational chemistry software package Gaussian 09 ver. 08. Initial geometries at ground state were optimized at unrestricted DFT-B3LYP/6-31+G(d,p) level of theory in conductor-like polarizable continuum model (CPCM)-H 2 O solvent. Using these geometries, the nature of singlet and triplet excited energy calculations was performed using the TDDFT-B3LYP/6-31+G (d,p) level of theory in CPCM-H 2 O solvent. The Gibbs free energies of all compounds were obtained by frequency calculations at unrestricted DFT-B3LYP/6-311+G(d,p) level of theory in CPCM-H 2 O solvent using geometries optimized at unrestricted DFT-B3LYP/6-31+G(d,p) level of theory in CPCM-H 2 O solvent. The ESP calculation was performed by single-point energy calculations with CHELPG 5 ESP population analysis at unrestricted DFT-B3LYP/6-31+G(d,p) level of theory in CPCM-H 2 O solvent. Total electron density was first plotted and then mapped with ESP-derived charges to show a distribution of charges on the molecular structure.
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