Does any of the Gaussian solvation models take into account the ionizing power of the solvent?

I want to study computationally the mechanism of a reaction for which the ionizing power of the solvent plays a crucial role for the selectivity.

06 July 2019 8,625 3 View

What keywords I must use in the input to define the parameters for a new generic solvent in Gaussian?

02 March 2017 3,593 0 View

In cyclic voltammetry I ran a blank and I observed a big anodic peak from 1.8 to 2 V. Does anyone know from where this peak comes from?

07 August 2016 5,539 27 View

Why in the excited states obtained from TD calculations we get contributions from several transitions?

03 April 2016 5,126 5 View

Electrostatic potential surface of excited state using Gaussian?

03 April 2016 7,919 4 View

Can I do an ellipsoid fitting on my molecule with Ballview?

I want to calculate the diameter of a molecule. Can I do an ellipsoid fitting with Ballview. Or is there any other user friendly software that can do this job? Or also measuring distances etc?

09 October 2015 2,653 3 View

MALDI-TOF analysis of DNA samples?

09 October 2015 7,361 2 View

Program for calculating the kinetic diameter of small molecules?

08 September 2015 186 0 View

A chip detached from a MALDI ground steel target, can you stick it back?

Hello, we have a ground steel target for MALDI. There is a small black chip sticked to the steel, which is for the instrument recognizing the ID of the target. This have been detached during...

11 December 2014 8,158 4 View

Does anyone have any information on Gaussian output file broken S-S bond?

07 August 2014 9,784 12 View

error in running a model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

error in modelling model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MGL tools

20 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

what is the simplest definition of ion exchange capacity

What this unit identifies for the ion exchange capacity ca. 0.92 meq. g-1. I am a newcomer in the membrane area. I just started. I highly appreciate your help

08 May 2021 0 0 View