Nathanael Damilare Ojo

9 Questions 18 Answers 0 Followers

Questions related from Nathanael Damilare Ojo

Can dual basis set be specified in DFT calculation on Maestro Schrodinger programme for Windows OS?

I need to specify two basis sets for a metal complex. Is it possible in Maetro?

10 June 2025 6,061 0 View

How can pH be varied for adsorption calculation?

Is there any free software that can simulate pH dependence of adsorption of anions by carbonaceous materials?

26 October 2022 2,737 2 View

Can Gaussian 09w Rev. D01 generate Hirshfeld surface?

We calculated Hirshfeld charges at DFT/B3LYP level using Gaussian 09 software but will like to know if the program can generate Hirshfeld surface. Thanks.

09 September 2021 8,714 4 View

How can I calculate excitation energy of a pi-conjugated organic compound in selected solvent using state specific PCM and CAM-B3LYP in Gaussian 09?

"We were trying to calculate excited state properties in solvent environment (e.g. ethanol) using CAM-B3LYP/6-311++G(d,p) and state specific PCM method in GAUSSIAN 09. There's however a challenge...

31 August 2020 344 2 View

How can two basis sets (6-31G and LANL2DZ) be entered into the input files for Gaussian 09 program to calculate molecular properties?

Please we need information on how to specify 6-31G basis set for organic system with C, H, N, O and LANL2DZ for Copper(ii) complex in the input file in order to compute molecular properties of the...

14 December 2018 1,713 13 View

What are the unreported factors affecting the effective implementation of UBE in Nigeria?

UBE has been on ground for more than a decade now in Nigeria. Are there unreported factors militating against the success of UBE?

26 June 2017 2,394 2 View

Could some help me with the assigment of L and B bands to aromatic systems?

On what basis are Q band, B band, L band etc assigned to a UV-Vis absorption spectra taking phthalocyanine and Schiff base as examples?

13 June 2017 3,263 1 View

Does varying the excitation wavelength affect the emission wavelength?

I excited a fused aromatic conjugated naphthalene-based system from 240-360 nm and the emission bank was continuously red shifted from 500-800 nm. The absorption maximum is around 360 nm.

10 May 2017 6,550 4 View

How can I prepare asymmetric bidentate Schiff base ligand?

How can prepare a condensation product of a primary diamine and two different aldehydes without have too many side product?

30 March 2015 4,725 5 View