Pi electron character of coumarin?

Hello, I have trouble interpreting the isosurface of the pi electron character of coumarin (see figures), please, I ask for your suggestions, thank you.

08 September 2018 3,428 5 View

Which is the most appropriate translation of "depletion" to the Spanish language?

Which is the most appropriate translation of "electronic density depletion" to the Spanish language? I have problems mainly with the word "DEPLETION", would it be correct to translate DEPLETION to...

02 March 2018 4,268 2 View

How to interpret a map of electrostatic potential (MEP)?

Hello, these are graphics generated with Gaussian for an already optimized molecule. Could you indicate from Figure 1, where an electrophilic attack and a nucleophilic attack are most likely?...

02 March 2018 5,715 11 View

Conformational analysis involving a double bond?

In a conformational analysis, I have found that by varying the dihedral angle C-C=N-N (See attached picture) of a thiosemicarbazone derivative a conformer b is obtained which is more unstable than...

02 March 2018 7,669 3 View

How to optimize a palladium coordination compound in Gaussian 09W?

Hi, I can not optimize a palladium (II) coordination complex in Gaussian 09W, the calculation ends with an error. Should I treat the wave function as an open shell or as a closed shell? Thank you

02 March 2018 6,088 7 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

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View