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

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

Free download of ISIS draw?

09 October 2014 3,873 11 View

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

07 August 2014 9,784 12 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

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

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View

Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View

Physics: Why do we describe light by referring to its wavelength, but microwaves and radar pulses by referring to their frequency?

In physics, the description of the properties of light generally refers to its wavelength (nm), while in the range of microwaves and radio waves we refer to the frequency of a signal (e.g. kHz or...

03 March 2021 1,682 3 View

What kind of fluid could I use for a pitfall trap that also does not invalidate molecular testing?

Hi, I want to start testing pitfall trap to obtain ants samples, but I need to conduct molecular analysis on those insects. So, what kind of fluid can I use? Ethanol expires too early and I need...

03 March 2021 5,978 5 View