Whether there's reaserch concerning about the oxides decomposition by calculation?

Hello, everyone! My project focuses on the decomposition of oxides under heating and pressure, and the oxides are mainly transition metal oxides, like Fe3O4, Fe2O3, or more complex oxide MnCr2O4....

05 June 2017 4,680 4 View

How to analyze the charge density in CHG file generated by first principle molecular dynamics?

Hello, researchers. I'm now studying on the reactions between Al and Fe2O3 by first principle molecular dynamics. I have got the CHG file, then, how to export and display the charge density at...

04 May 2017 8,002 2 View

Hello, everyone! Have a discussion! Is there someone working on the study of the transition metal oxides/metal interface by ab initio calculation?

04 May 2017 4,479 2 View

Hello, everyone! I want to know if there're atom-scaled methods simulating the dynamics of the interactions between the metal oxides and metal base?

04 May 2017 9,303 2 View

How to treat higher temperature setting in ab initio md?

Hello, everyone! We know that increasing temperature in ReaxFF MD is one of the common ways to simulate some certain reactions. But due to the limit of classic potentials, it may not be able to...

01 January 1970 4,242 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

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

Guidelines for survey (question type) analysis?

Hi. Please tell me what guidelines should i need to follow for questionaries' type research work in India. It is not hospital based work, we are conduction basic institutional based qualitative...

03 March 2021 2,037 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

How to access MSCI KLD Stats and Sustainalytics?

Hello all, I'm currently working on my undergraduate thesis and I'm having difficulties trying to access KLD Stats and Sustainalytics because my campus Airlangga University and apparently other...

02 March 2021 8,525 1 View

Ideas for Phd's Thesis on pricing (Marketing)?

Hi everyone, I'm studying Marketing and I would like to write my PhD thesis on the topic of pricing. Any specific ideas?

02 March 2021 9,706 5 View