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Q-MS School 2021: Continuum Embedding - Shared screen
dario.massa@studenti.unipd.it
26:00
Yes !
asatta
26:01
Yes!
Alex Aziz
26:01
yes
Mattia Trama
26:04
Yes
Mariana Rojas
26:05
yes
Douglas Vargas
26:06
yes
MOHD ASMU'I BIN MOHD AKIL
26:06
yes
Martin Zoloff Michoff
26:08
Perfect!
rashid al-heidous
26:10
Works well
MANOJKISHOR PRADHAN
26:11
yes perfect
rashid al-heidous
44:47
I think a key factor is to know how sensitive the desired properties (to be studied) is relative to approximations of your method in the context of environmental reference frame of your system.
Smukh
01:06:12
What is the difference between (a) electroni and (b) ionic?
Ahmed-Sherif Omran
01:06:50
when it is perferred to use ionic interface rather than electronic one?
Smukh
01:19:33
Solvent-aware interface is available for both electronic and ionic schemes?
dario.massa@studenti.unipd.it
01:25:35
I have a question, can I ask it directly without writing?
Edan Bainglass
01:26:15
If you're remote, please utilize the chat for questions. It'll be relayed to the speaker.
dario.massa@studenti.unipd.it
01:26:26
Ok thanks, I’ll write
dario.massa@studenti.unipd.it
01:29:12
We said that in the case continuum pockets/channels are present, we must ‘push’ a little bit away the continuum by increasing the softness. I wanted to ask which how could this pushing affect the interaction between the continuum and the quantum mechanical system. Would this pushing somehow be able of hiding possible strong interactions like the non-treatable ones (hydrogen bonds), as well as dispersion ones or others ?
dario.massa@studenti.unipd.it
01:30:02
( Hiding/softening of these forces below their real intensity )
dario.massa@studenti.unipd.it
01:31:49
Thank you very much
Brian Sa
01:39:49
Hello, I am studying the energetics of surfaces as a function of the dieelectric constant of the dieelectric medium. I see that the energy decreases nonlinearly with epsilon, i.e., the surface becomes more stable when surrounded by the field. Can you help me explain this behavior?
Ahmed-Sherif Omran
01:40:13
Is it possible to apply continuum model for system undergoing phase transition (liquid-->solid)?
Brian Sa
01:42:36
No, I am talking about the energy of substrate and adsorbate nonlinearly decreasing with epsilon
Edan Bainglass
01:43:30
We're 5 minutes away from the end of the lecture. The speaker will address these questions shortly. Thank you.
Frederic Ngono
01:43:56
I have two questions please.1. Are there some benchmarks where solubility (in solvents) of organic molecules was predicted with this two kinds of interface, and compared with COSMO-RS predictions for example? Is COSMO model less accurate?2. Is it possible to predict DG_sol as f(Temperature) as well?
Smukh
01:45:01
How do we find out the tuning parameters for different substrate, solute, solvent combinations?
Ahmed-Sherif Omran
01:45:50
Is it possible to apply continuum model for system undergoing phase transition (liquid-->solid)?More details with example: water with some oraganic solvents that goes under pressure from liquid to solid ice or clathrate structures.
Brian Sa
01:50:41
it is from my current work. I am a student working on this topic with this model.
dario.massa@studenti.unipd.it
01:51:04
Increase
dario.massa@studenti.unipd.it
01:51:12
Less
rashid al-heidous
01:51:17
Less stable
Ahmed-Sherif Omran
01:54:20
Thank you
Edan Bainglass
01:55:43
We'll move on to questions from the live audience. The speaker will answer further chat questions after the seminar. Thank you all for your questions.
Dr. Laalitha Liyanage
01:59:32
Can adsorption of ions by surfaces through a solvent be modeled as well as accounting for the interaction with the solvent and the surface?