Keshav Singh

9 Questions 24 Answers 0 Followers

Questions related from Keshav Singh

What are some density functionals available in Gaussian 16w which can be used for study metal nano clusters?

I am new to the nano cluster simulations and I have access to only Gaussian 16 ab initio package. I don't have access to any other solid state package like quantum espresso or VASP etc. Most of...

04 April 2019 4,589 9 View

How to calculate reaction rate for the surface reaction theoretically, by using data from ab initio programs?

I am working on the reaction on the surface of water ice using ab initio and density functional methods. Suppose If a molecule A is adsorbed on the surface of water ice and B react with that...

10 October 2018 6,284 4 View

I am trying to optmize a reaction complex but run always breaks. what should I do?

I am trying to optimize a reaction complex in which CH2NH is absorbed in water ice and then CH2 attack on one of its H- atom. now when I try to optimize it, the optimization profile remain nearly...

05 May 2017 5,369 14 View

How articles are selected to publish in AstroChemical Newsletter?

I want to understand the criteria about how articles are selected to publish in AstroChemical Newsletter?

01 January 1970 5,245 1 View

What is the best program to calculate rate constant of a radical radical reaction ?

I am studying the formation of interstellar molecules using radical-radical reactions. I am currently using MultiWell program for calculating rate coefficient. I want to know weather MultiWell is...

01 January 1970 3,800 4 View

What are the criteria to say any system of molecules a "pre-reaction complex"

I am working of a reaction CH2 + CH2NH  CH3CHNH. Before reacting those molecules I should form pre-reaction complex to have proper reference of energy to calculate barrier to the reaction (energy...

01 January 1970 8,870 3 View

What is the correct way to form reaction complex(RC)?

I am trying to react CH2 (singlet) and CH2NH to form CH3CHNH. I form RC by placing the reactants at sum of the Vanderwall radius of the carbon atoms(1.7 angstrom for carbon) of CH2 and CH2NH as...

01 January 1970 4,385 1 View

How to verify that some reaction system do not have transition state ?

I am working on the formation of amino acids in the interstellar medium. most of the time I use radicals like CH, Cooh, CH2, NH etc in different steps of my reaction like CH+COOH----->HCCooh...

01 January 1970 6,931 2 View

When dealing with open shell system like Methylene (ch2) which is the batter choice, MP2 method or a double hybrid dft functional like b2plyp?

I am working on a reaction in which there is a step involving the reaction between ch3 and ch2 . I have done this with wb97xd/6-311+g(d,p). now I want to repeat the same reaction which involves...

01 January 1970 3,641 4 View