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Questions related from Bryan Po-Wen Chen
# opt(maxsteps=500) TD(singlets,nstates=3) B3LYP/6-31G(d,p) scf=qc ----------------------------------------------------------- I am currently trying to calculate first excited geometry...
02 February 2018 5,003 4 View
I am currently trying to elucidate how my photochromic dye change it geometry at excited state with Gaussian TDDFT simulation. 1. For ground state "opt", I have got an optimized geometry (G1) and...
01 January 2018 7,338 1 View
Im currently trying to find a stable geometry for a small organic dye for its first excited state. # opt TD=singlets B3LYP/6-31+G(d,p) One of my most possible structure guess is obtained from...
01 January 2018 2,925 8 View
Whenever double bonds, such as C=N, C=C, N=N are presented, dyes may have photochromic properties and can be confirmed by light irradiation. By identifying another long-lived/reversible peak in UV...
11 November 2017 6,120 1 View
Amide-nitrogen is said that cannot be a hydrogen bond acceptor (Ref. 1). In my Gaussian opt simulation (B3LYP/6-31+G(d,p)) the result was consistent, which Amide-N didnt form intramolecular...
11 November 2017 7,783 7 View
I have an azo dye, which I suspect it may form intramolecular hydrogen bond after photoisomerization. The intramolecular hydrogen bond may have faciliated the proton transfer. After...
10 October 2017 3,870 8 View
1. In Gaussian input file, i only request %chk=xxx.chk, but does not have pop=full. Does that matter since I am only using chk file for MO visualization? 2. Do opt or TD commands lead to...
10 October 2017 305 4 View
I want to run PES scans on compounds which may proceed photoisomerization, such as C=C/N=N/C=N bond rotations during excited state. Is the following input file...
09 September 2017 616 4 View
I use carboxylic ferrocene (Fc-COOH) and react with acetic anhydride in H3PO4. Hopefully I can get acetylation on the Cp ring without COOH. But from H NMR, it seems that I got 100% of acetylation...
03 March 2016 1,983 3 View
I know when working electrode is doing redox reaction to the sample, auxiliary electrode also will has the counter redox reaction. does this make my reversible peaks look the same no matter I scan...
07 July 2015 2,498 18 View
In an oxidation process by cyclic voltammetry, compared to naked ITO electrode, I got less positive peak when ITO was coated with by solid phase catalyst. Do i interpret the less positive peak as...
04 April 2015 232 9 View
How does the exciton get separated under light irradiation? Prof. Kamat published one paper `Charge Separation and Catalytic Activity of Ag@TiO2 Core-Shell Composite Clusters under UV-Irradiation`...
03 March 2015 4,633 3 View
I know that gold nanoparticles are actually fluorescent but the efficiency is terribly low. But I think I got some weird signals from a regular fluorometer. AuNP absorbs at 520 nm, and it can have...
02 February 2015 485 7 View
I think these materials are semiconductors, but why not all exciton recombinations with respect to different materials all show photons coming, so called quantum dots? Do the efficiencies of...
02 February 2015 5,640 4 View
XRD/SAED for a single elemental material has more than one peak/circle. Since the angles obtained from XRD can be converted to d-spacing by Bragg` s Law, does this mean I can also measure several...
01 January 2015 6,193 4 View
