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(in Henan University of Technology)
May 8
th
- 13
th
2016
Zhengzhou, China
Book of Abstracts of the Proposed Scientific Projects
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Dear Participants,
You are registered for the summer school "deMon2k and deMonNano on DFT and DFTB methods".
We thank you for your interest in the deMon suite of programs. We plan three types of sessions:
theoretical lectures, hands-on sessions for direct applications on computers and, finally, work on
scientific projects. Each of you is asked to select one project on which to work over the week. For
efficiency and conviviality you will be working in groups of two people. On Saturday May 13
th
, we will
organize a mini-symposium during which you will have the opportunity to present the results of your
work and to hear about others' projects.
This document contains short descriptions of the various projects we are pleased to propose you. We
have tried to cover various areas and we hope each of you will find one that fits your scientific
interests. We would need your preferred choices by May 4
th
. Please provide us with a list of three
projects by order of decreasing preference.
Please note that it is absolutely necessary for you to be familiar with the Unix/Linux environment at
the beginning of the tutorial. If this is not already the case you may find comprehensive tutorials on
the Web to train yourself before the tutorial.
Looking forward to hearing from you.
The organizing committee.
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Table of Contents
I- Exploring free energy surfaces with metadynamics and parallel-tempering algorithms in combination with DFTB
...............
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II-Computing electronic and vibrational spectra at the dftb level considering temperature effects............................................5
III-Simulation of NMR spectra of supramolecular host-guest complexes
.......................................................................................
6
IV-Studying organic reaction mechanisms
.........................................................................................................................................
7
V- Polarizability of Thiophene Oligomers
...........................................................................................................................................
8
VI-THEORETICAL STUDY OF THE NUCLEAR SPIN-ROTATION CONSTANTS OF THE H
2
-H
2
O COMPLEX
...........................................
9
VII-Absorption Spectra of Fluoresceins from TD-DFT
......................................................................................................................
10
VIII- Computing dynamic quadrupolar coupling constants and asymmetry parameters
.............................................................
12
IX- Using deMon2K for QM, QM/MM and MM calculations: Application to water - organic molecule mixtures
.....................
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X- QM/MM: deMon-CHARMM Interface for PERT and US Sampling............................................................................................ 14
XI- Adsorption properties of acetylene and ethylene on Pd
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magnetic isomers
.........................................................................
15