Julián E. Sánchez-Velandia

9 Questions 41 Answers 0 Followers

Questions related from Julián E. Sánchez-Velandia

Optimization with Gaussian using a Cluster?

Hi all, I just try to perform a calculation for a cluster of TinOxide for determining a reaction mechanism in an organic reaction. I tried to run this calculation using a mixing basis set...

14 May 2020 8,827 4 View

Problem with Gasussian ?

Hi dear all, I just carrying out a computational run of a single point energy at MP2/6-31g++(2p,2d)//B3LYP/6-31g++(d,p), but when I tried to do the refinement at MP2/6-31g++(2p,2d) the next error...

28 March 2020 5,929 3 View

Change in the adsorption-desorption isotherm???

Hello dear scientists, I carried out an adsorption-desorption isotherm of a catalyst as show in the attached file. Nevertheless, when I was analyzing the desorption I observed that this way is so...

06 December 2019 6,715 6 View

Change in the surface area after modification?

Hello, dear Scientists I would like to know why in some cases, if you impregnate metal in a support (in different percentages, e.g.: 1%, 2%, 4%) the surface area of the final material do not...

23 October 2019 9,393 4 View

Incipien wetness impregnation?

Hello dear Scientists, I would like to ask to everyone about a technical aspect in the preparation of catalysts using incipient wetness impregnation. ¿Can change drastically the properties of...

01 October 2019 9,915 3 View

Coordination of ketones to iron?

Hello everyone, I would like to know if someone have a reference or a possible explanation about if ketones (2-propanone or ethyl acetate) could coordinate to iron (metal or cation)? Since...

01 September 2019 4,510 3 View

I have a error in gaussian G09 :( I need help? transition state?

Hi dear scientists! I am trying to find a transition state using QST2 and rob3ylp 6-31g(d,p)... Nevertheless, in all cases my run fails.. The next paragraph appear in my file.log: "Old...

08 February 2019 5,868 6 View

How to choose the best model in a experimental design? Box-Behken design vs central-composite design?

Hi Scientists!! I am trying to choose the best model in a experimental arrangement of four factors and three levels. I don't know what model is more correct? I chose Box-Behken but I am thinking...

03 October 2017 5,014 10 View

How to work catalysts and solid phase using Gaussian?

Hi everybody, Actually, I am simulating some process using Gaussian G09, specifically some molecules adsorbed over silica. But, I don't know how to explain if Gaussian works in gas-phase, what...

28 March 2017 6,122 3 View