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MOLECULAR MODELING Research group at the Faculty of Sciences, University of Novi Sad

THE END OF SUCCESSFUL 2014

The year is coming to an end and it is always a good thing to summarize the passing year. By all means this was very successful year for us. Stevan successfully defended his PhD thesis, we published several papers, one paper received positive feedback and one paper is submitted two days ago.

We are very pleased that cooperation with experimental group of chemists from Sanja’s Department is established. Group leaders Milan Vraneš and Slobodan Gadžuric and their young doctorants Aleksandar Tot, Snežana Papovic and Nebojša Zec are dealing mainly with ionic liquids. In the last four months we were devoted to investigation of their newly synthesized ionic liquid, both experimentally and theoretically. Two days ago we submitted our manuscript for evaluation in very nice Journal with impact factor higher than 4.

This cooperation was important for us because it demanded the employment of molecular dynamics simulations, which we didn’t use so far. We gained important experience in this field which we will use extensively in 2015.

We also prepared one more paper with experimentalists from Sanja’s group. Namely, in that particular work we theoretically investigated the interaction between certain organic molecule (which is the active component of one drug used for blood pressure) and electron acceptors.

We also took important steps in order to acquire powerful computational and software tools for our further research.


WHAT HAPPENS WHEN THEORETICAL PHYSICIST TRIES TO PERFORM NON-COMPUTATIONAL EXPERIMENT? :)

Well, it could be very dangerous, I can tell you that :) Luckily, I didn't cause any damage and the instrument is working perfectly.

A few days ago I went to the Faculty of Technology in Zvornik where our dear friend and colleague Svetlana organized training for the Multispec system of Tec5 Company. Simple, yet efficient instrument in combination with powerful software SCOUT made by Wolfgang Theiss can be very useful when it comes to the investigation of optical properties of thin films. Svetlana is also a theorist (don't read terrorist :)), but some time ago she decided to try something different.

As I said, I managed somehow to break nothing. Seriously :) The whole training was very exciting for me, since the last non-computational experiment that I performed happened almost six years ago, when I was still undergraduate student. Anyway, this was interesting and valuable experience for me. Who knows, maybe Milan will give me something to measure next year. Concerning Sanja... Well, after I proved that I can deal with spectrometer, I am ready for HPLC :)


52. MEETING OF THE SERBAN CHEMICAL SOCIETY

This year the Chemical Society of Vojvodina hosted the annual meeting of the Serbian Chemical Society. The whole event took place at the Faculty of Technology and Faculty of Agriculture, at the University of Novi Sad.  Sanja was in the organizing committee. We were present there with the following works:


EFFECT OF CALCINATION TEMPERATURE OF LA(III)-DOPED TIO2 NANOPOWDERS ON THE EFFICIENCY OF PHOTOCATALYTIC DEGRADATION OF METOPROLOL AND PROPRANOLOL

Sanja J. Armaković, Aleksandar Golubović, Maja J. Šćepanović, Biljana F. Abramović


INTERACTIONS OF BINARY MIXURES OF TAURATE BASED IONIC LIQUIDS AND WATER

Aleksandar S. Tot, Milan Vraneš, Slobodan Gadžurić, Snežana Papović, Nebojša Zec,

Sanja Dožić, Stevan Armaković


It is important to emphasize the Journal of the Serbian Chemical Society, with the impact factor of 0.871 for the year of 2014. This journal is active continuously for over 80 years (one volume per year, consisting of 12 monthly issues) and it publishes articles from the fields of fundamental and applied chemistry:  Theoretical Chemistry, Organic Chemistry, Biochemistry and Biotechnology, Food Chemistry, Technology and Engineering, Inorganic Chemistry, Polymers, Analytical Chemistry, Physical Chemistry, Spectroscopy, Electrochemistry, Thermodynamics, Chemical Engineering, Textile Engineering, Materials, Ceramics, Metallurgy, Geochemistry, Environmental Chemistry, History of and Education in Chemistry. You are welcome to check the web site of the Journal and to submit your manuscript.


YUCOMAT 2015

Traditionally, Yucomat will be held in beautiful city of Herceg Novi at the seaside, from August 31 to September 4. This is very important event for us, so far we have learned much from Yucomat and Young Researchers Conference.

This year at Yucomat we will present the results of the following works:


PHOTOCATALYTIC DEGRADATION OF THE PROPRANOLOL HYDROCHLORIDE

IN NATURAL WATER USING TITANIA-BASED NANOPARTICLES


Sanja J. Armaković, Daniela V. Šojić, Marija Radoičić,

Mirjana I. Čomor, Biljana F. Abramović


INVESTIGATION OF OPTOELECTRONIC AND HEAT TRANSPORT PROPERTIES OF

GRAPHENE MODIFIED WITH BORON ATOMS


Stevan Armaković and Sanja J. Armaković


This year too conference program consists of very attractive and modern Symposiums:

SYMPOSIUM A - Advanced Methods in Synthesis and Processing of Materials

SYMPOSIUM B - Advanced Materials for High-Technology Application

SYMPOSIUM C - Nanostructured Materials

SYMPOSIUM D - Eco-Materials and Eco-Technologies

SYMPOSIUM E - Biomaterials


Check out the details about the YUCOMAT 2015 conference at web site: http://www.mrs-serbia.org.rs/

CONTEMPORARY MATERIALS 2015

For the eight time Contemporary Materials wil be organized by the Department of Natural and Mathematical Stdies of the Academy of Sciences adn Arts of the Republic of Srpska. The whole event will be held in Banja Luka. Although we were present indirectly at this conference in the past, this time we will be there too. The event will take place from September 06 to 07, right after the Yucomat. That means that I will wait for my birthday in the beautiful city of Banja Luka :)

Check out the conference web site.

date added: July 01, 2015. Edited July 07, 2015.

date added: July 01, 2015.

date added: July 01, 2015.

TENDORYU AIKIDO SEMINAR

THE SECOND FRIENDSHIP SEMINAR, GERMANY - ITALY - SERBIA

I had a great pleasure to participate in the Second Tendoryu Aikido Friendship Seminar, which was held from July 20th to July 26th in Novi Sad.

As of March 2015 Sanja and I are members of SEIUNKAN Aikido dojo in Novi Sad, which is lead by Milan Veličković (4. Dan). Aikido is very important part of our lives and we were delighted that this fantastic seminar was held practically in our neighborhood. The seminar was held by Eckhardt Hemkemeier (5. Dan) from Hamburg, Massimiliano Gandossi (4. Dan) from Mailand and Milan Veličković (4. Dan) from Novi Sad.

This fantastic seminar was a great opportunity not only to learn and improve Aikido techniques, but also to adopt the most important Aikido principles which could be and should be applied outside dojo as well.

Check some photos :)


Find out more about Tendoryu Aikido at following links:


http://www.aiki-tendo.jp/english/index.html

www.tendoryu-serbia.com

www.tendoryu-novisad.com

date added: July 25, 2015.

ANOTHER MANUSCRIPT ACCEPTED FOR PUBLICATION,

ONE MORE RECEIVED POSITIVE FEEDBACK

We are very happy to announce that another manuscript of ours has been accepted for publication in Journal of Molecular Modeling. This paper is important for us because it is the first one that is product of cooperation with Milan Vraneš and Slobodan Gadžurić and their young researchers Aleksandar Tot and Snežana Papović. Many more papers with the mentioned team will “arrive” in very near future. In fact one already received positive reviewers feedback in the Journal of Chemical Thermodynamics :)

To best of our knowledge this is the first paper in Serbia dealing with DFT investigation of some ionic liquid :) The manuscript title is:


DFT study of 1-butyl-3-methylimidazolium salicylate: a third generation ionic liquid

by

Stevan Armaković, Sanja J. Armaković, Milan Vraneš, Aleksandar Tot and Slobodan Gadžurić


and we are expecting it online soon :)

date added: August 6th 2015.

RECEIVED SPONSORSHIP FROM SCHRÖDINGER INC

Just when we needed it the most. Officials responsible for the development of Schrödinger Material Science Suite decided to approve a sponsorship of a 12-months license for Sanja and me. Of course, the Schrödinger Material Science Suite is our favorite tool for molecular modeling.

So far this year was very tough for us. We had some true challenges and this gift was indeed a sign that we draw decisions correctly :) Not to mention that we received this sponsorship in the right time to finish some important revisions of manuscripts submitted earlier.

We are honored to be sponsored by the leading scientific company such as Schrödinger Inc.

Feel free to visit www.schrodinger.com for further details about this company. Very soon you will be able to read about our experience with Materials Science Suite.


date added: October 3rd 2015.

MANUSCRIPT ACCEPTED FOR PUBLICATION IN JOURNAL OF CHEMICAL THERMODYNAMICS

We continue to receive great news :)

Manuscript dealing with modern third generation ionic liquid was just accepted for publication in the Journal of Chemical Thermodynamics. We dealt with this ionic liquid in our previous work which was purely theoretical, while this manuscript contains both experimental and theoretical results.

The importance of this manuscript lies in the fact that exactly one year ago we started cooperation with Milan Vraneš and Slobodan Gadžurić and their team with precisely this work :)

In this work we used Desmond as implemented in Schrödinger Material Science Suite for the molecular dynamics study of interaction of [bmim][Sal] ionic liquid with water. To best of our knowledge this is the first time that Desmond was used for the modeling of ionic liquids.

date added: October 3rd 2015.

ONE MORE MANUSCRIPT ACCEPTED FOR PUBLICATION IN

JOURNAL OF CHEMICAL THERMODYNAMICS :)

Once more we received great news on Friday :) What a fantastic way to start the weekend :)


Manuscript dealing with another modern third generation, 1-butyl-3-methylimidazolium taurate, ionic liquid was just accepted for publication in the Journal of Chemical Thermodynamics. Again we used Desmond as implemented in Schrödinger Material Science Suite for the molecular dynamics study of interaction of [bmim][Tau] ionic liquid with water.

Beside molecular dynamics simulations in this work we also paid attention to the ion-pair binding energies and non-covalent interactions. Dispersion corrected exchange-correlation functional, B3LYP-D3, yielded geometries and binding energies which were very similar to those obtained with M06-2X and M06-2X-D3 functionals. On the other side, results obtained with B3LYP differed significantly. This is of course expected taking into account the inability of this functional to adequately treat non-covalent interactions. Nevertheless, this functional is still often used in the studies of ionic liquids.

date added: November 2nd 2015.

TENDORYU AIKIDO SEMINARS

Eckhardt Hemkemeier (5. Dan of Tendoryu Aikido) from Hamburg visited Serbia for the second time this year to share his knowledge of Aikido. This time the seminar was held in the city of Jagodina (12th - 14th November). Before visiting Jagodina, Eckhardt held one training in SEIUNKAN Aikido dojo in Novi Sad. As always, the time with Eckhardt, Milan and all other aikidokas was inspiring and valuable.


We are looking forward to take part in the seminar that will be held by Kenji Shimizu, Tendoryu Aikido Sensei. The seminar will start on Friday, February 26th 2016 and will last for two days.

date added: November 28th 2015.

The call for seminar with Kenji Shimizu Sensei

Training with Eckhardt in Seiunkan dojo Novi Sad

Training with Eckhardt in Jagodina

Events

Here you can find information about events that are relevant to us

THE INTERNATIONAL CONFERENCE OF CHEMISTRY AND OXIDATION TECHNOLOGIES

(AMRA2016 & COT2016)



date added: March 10th 2016.


As part of the the 3rd International Conference on Advance Materials Research and Application (AMRA 2016), the International Conference of Chemistry and Oxidation Technologies (COT2016) will be held from Dec. 18-21, 2016, in Guangzhou, China.


The main objective of COT 2016 is to provide a comprehensive global forum for experts and participants from academia to exchange ideas and present results of chemistry and oxidation technologies.


All papers will be published in Physical Chemistry Communications

For more information, visit the web site: http://www.amraconf.org/cot/

 

date added: March 10th 2016.

We had a great pleasure to participate in the seminar that Sensei Shimizu held together with his son Waka Sensei Kenta Shimizu. This seminar was one more opportunity to “learn from the source”. We are very grateful to Sensei Shimizu and Waka Sensei Kenta for the efforts they made to transfer their knowledge of Aikido.


It was also announced that Waka Sensei Kenta Shimizu will visit us again in September of 2016.

TENDORYU AIKIDO SEMINAR HELD BY

SENSEI KENJI SHIMIZU AND WAKA SENSEI KENTA SHIMIZU

SANJA’S PHD DEFENSE



date added: July 6th 2016.


On July 1st Sanja defended her PhD thesis. The thesis title was: “Photocatalytic stability of selected active components of cardiovascular pharmaceuticals: kinetics, mechanisms and toxicity of intermediates”



We deeply appreciate the presence of our family members, friends and colleagues at the PhD defense



Feel free to check the gallery with some of the pictures from the PhD defense. Photos are taken by our very dear friend Manja Holodkov.

SANJA’S REWARD FOR THE BEST POSTER PRESENTATION AT YUCOMAT CONFERENCE



date added: September 7th 2016.

Each year the organizers of the Yucomat conference award the best young researchers for the best poster presentations and the best PhD thesis.


This year Sanja was handed reward for the best poster presentation at last year Yucomat conference.


Yucomat conference is organized by Materials Research Society of Serbia (MRS-Serbia).


MRS-Serbia also organize Young Researchers' Conference Materials Sciences and Engineering (YRC), which is fantastic opportunity for young researchers and PhD students. This year YRC will be held in Belgrade on December 7-9, 2016.

COOL SCIENTISTS :)



date modified: October 27th 2016.

University of Novi Sad organized nominations for cool scientists in order to promote science in this region.


This event was the part of the “Night of researchers” that is held once yearly in order to promote science. 10 scientists with cool hobbies were chosen for photo sessions and interviews. They even placed our pictures on billboards throughout the Novi Sad.


You can see Stevan’s picture chosen for the billboard, while links for some of the TV and news broadcasts are given bellow


Text published in mojnovisad.com portal

Text published at Oradio

TV broadcast at RTV2 (~80 MB .mp4 file)

TV broadcast at Kanal9 (~26 MB .flv file)

Stevan-CS.jpg

Photo by Milan Stojanović www.milanstojanovic.com

EXCELLENCE IN MATERIALS SCIENCE APPLICATIONS PUBLICATION CONTEST



date modified: January 22nd  2017.

We had a pleasure to take part in the Excellence in Materials Science Applications Publication Contest organized by Schrödinger. The prize was fully configured Exxact Materials Science System, ready for use with Schrödinger’s Materials Science Suite, jointly provided by Schrödinger and their close partner Exxact.


Among many outstanding papers that have been submitted our paper published in “Carbon” journal was the second, which is fantastic success for us.


The winning paper by Im, Shin, Jang, Kim, and Choi (Korea Advanced

Institute of Science and Technology - KAIST) was published in Nature Communications in 2014. Wining publication was selected based on a number of attributes, including, but not limited to the application of the Schrödinger Materials Science Suite, the real-world impact and relevance of the research, the Impact Factor of the Journal in which the paper is published, etc.




WE ARE GUEST EDITORS FOR THE SPECIAL ISSUE OF THE JOURNAL OF CHEMISTRY


We have great pleasure to serve as guest editors for the special issue of the Journal of Chemistry. Journal of Chemistry is published by Hindawi and has impact factor of 1.300.

Our special issue is dedicated to the computational studies of adsorption properties of molecules and nanostructures with an emphasis to the environmental aspects. We are also honored that our dear research collaborator Professor C. Yohannan Panicker is also guest editor with us.

The full title of the special issue is: “Computational Modeling of Adsorption Properties of Molecular and Nanostructured Systems for Environmental Application”.

Feel free to check or download the call for papers at this page or visit the official page.

Interested authors can submit their papers using the following link.


PDF Call for Papers

CONNECT 2017 - SYMPOSIUM “SCIENCE AND SOCIETY”


In terms of what has been concluded at the CONNECT conference held in Neum from August 20th to August 26th, interested students are invited to take part in research activities with the following proposed titles:



Proposed titles are of informative character and we would gladly discuss with interested students other titles as well. One of the goal of the proposed research activities would be publication of papers in peer reviewed journals. Visit our Contacts page.



Neum, Bosnia and Herzegovina

This program is funded by DAAD