Application of Car-Parrinello molecular dynamics calculations for the simulation of the reactivity of chemical systems

Проект: исполнение гранта/договораисполнение гранта/договора в целом

Сведения о проекте

описание

As a computational chemist, I have a lot of experience in application of advanced quantum chemical methods as well as some special techniques (e.g., QTAIM, NBO, CDA, BSSE-correction, isodesmic reactions, HSAB principle theoretical model, Hirshfeld surface analysis, etc.). Previously, I was involved in studies of catalytic reactions and organic transformations assisted by metal complexes, e.g. oxidation of hydrocarbons, nucleophilic addition and cycloaddition processes (mechanisms, driving forces, kinetics and thermodynamics), as well as properties of coordination and organometallic compounds (e.g. conformational isomerism and rotational barriers, properties of chemical bonds, orbital and charge factors). My current research interests are mainly focused on supramolecular chemistry and theoretical studies of unusual non-covalent interactions (e.g., hydrogen, halogen and chalcogen bonding, π-stacking, anagostic and metallophilic interactions).
Also, I have some theoretical knowleges in the Car-Parrinello molecular dynamics simulations, but, unfortunately, it is not yet part of the arsenal of methods that I am fluent in practice.
Thus, I hope that an internship in the research group of Prof. Irmgard Frank (University of Hannover, Germany) will allow me to learn new techniques for simulations of chemical reactions using the molecular dynamics approach with the Car-Parrinello program package. During this visit I can also present results of my research (lecture/seminar "Computer modeling in organic, organometallic, and coordination chemistry: reactivity, catalysis, and non-covalent interactions"), which will definitely positively affect the prospects of international cooperation in future. I am sure that this visit will continue a fruitful collaboration between our laboratories and institutions, on scientific, teaching, and cultural bases.

Leibniz University Hannover is one of the largest and oldest science and technology universities in Germany. Leibniz University Hannover is a member of TU9, an association of the nine leading Institutes of Technology in Germany. It is also a member of the Conference of European Schools for Advanced Engineering Education and Research (CESAER), a non-profit association of leading engineering universities in Europe. The university sponsors the German National Library of Science and Technology (TIB), the largest science and technology library in the world. In the research field, the Institute of Physical Chemistry and Electrochemistry (my potential host unit) has a remarkable past. Well known names for example are Max Bodenstein, Friedrich Bergius, Fritz Strassmann, Wilhelm Jost and Gerhard Ertl, to name but a few. At present, it is top level instutute - there are numerous interdisciplinary cooperations with industry and research, which is reflected in active third-party funding and participation in several joint projects. Local cooperation partners include, for example, the German Institute for Rubber Technology (DIK), the Laboratory for Nano and Quantum Engineering (LNQE), the Laser Centre Hannover (LZH), the Institute for Solar Energy Research Hameln (IFSH), the Centre for Solid State Chemistry and New Materials (ZFM), the Biomolecular Drug Centre (BMWZ), as well as other universities in Lower Saxony.

Prof. Irmgard Frank is a top-level expert in theoretical chemistry and Car-Parrinello molecular dynamics simulations of chemical reactions.
Prof. Irmgard Frank`s Scopus Author Id: 7102084423
Prof. Irmgard Frank`s FWCI: 0.61

In support of my application, the following facts should be mentioned:
I have outstanding publication activity in top-level international scientific journals (JACS, Angew. Chem., Chem. Commun., ACS Catalysis, Chem. Eur. J., Inorg. Chem., J. Org. Chem., Organometallics, Dalton Trans. etc.). Seven of my publications were recognized by the editorial boards of Angew. Chem. Int. Ed., Chem. Eur. J., J. Org. Chem. (twice), Eur. J. Inorg. Chem. (twice) and CrystEngComm as one of the best articles of the issue and their graphical abstracts were placed on the covers of these journals. My articles in Chem. Eur. J., J. Org. Chem. and Eur. J. Inorg. Chem. were recognized as “Hot Paper”, “Featured Article” and “Very Important Paper”, respectively. My article in Eur. J. Org. Chem. was included by Wiley-VCH in Hot Topic: Gold collection.
I have extensive research experience abroad: Otto Schott Institute of Materials Research, Friedrich Schiller University Jena, Jena, Germany (research group of Prof. Marek Sierka – co-founder and CEO of the TURBOMOLE GmbH company and co-author of appropriate quantum chemical program package) – Visiting Researcher (2019); University of Jyväskylä, Jyväskylä, Finland (research group of Prof. Matti Haukka – top-level specialist in fields of crystallography and inorganic supramolecular chemistry) – Visiting Researcher (numerous visits from 2015 to the present); Centro de Química Estrutural, Instituto Superior Técnico, Universidade de Lisboa, Lisbon, Portugal (research group of Prof. Armando J. L. Pombeiro – expert in fields of electrochemistry and activation of small molecules with biological, pharmacological, environmental or industrial interest) – Research Grantee (2011–2013), Postdoctoral Fellow (2014), Visiting Researcher (2016 and 2017)).
I have extensive experience in teaching in fields of computational/quantum chemistry and computer modeling abroad: Lecture and practical course “Computer modeling in organometallic and coordination chemistry: catalysis, reactivity, and non-covalent interactions” for PhD and MSc students at the University of Oviedo, Department of Physical and Analytical Chemistry [October, 2019, Oviedo, Spain] [Erasmus+ International Credit Mobility]; Lecture and practical course “Computer modeling in chemistry and materials science” for PhD and MSc students at the University of Jyväskylä, Department of Chemistry [June, 2019, Jyväskylä, Finland] [Inter-university exchange cooperation agreement between Saint Petersburg State University and University of Jyväskylä / Finnish-Russian Student and Teacher Exchange Programme (FIRST+)]; Lecture “Density functional theory calculations in organometallic and coordination chemistry: reactivity, catalysis, and non-covalent interactions” at the University of Oulu, Biocenter Oulu and Faculty of Biochemistry and Molecular Medicine [May, 2019, Oulu, Finland] [Finnish-Russian Student and Teacher Exchange Programme (FIRST+)]; Lecture and practical course “Density functional theory calculations in organometallic and coordination chemistry: reactivity, catalysis, and non-covalent interactions” for PhD students at the Uppsala University, Department of Chemistry [May, 2019, Uppsala, Sweden] [Erasmus+ International Credit Mobility]; Lecture course “Materials modeling” for PhD and MSc students at the University of Jyväskylä, Department of Chemistry [April, 2018, Jyväskylä, Finland] [Finnish-Russian Student and Teacher Exchange Programme (FIRST+)]; Practical course “Quantum and Computational Chemistry” for PhD students at the University of Jyväskylä, Department of Chemistry [June, 2017, Jyväskylä, Finland] [Finnish-Russian Student and Teacher Exchange Programme (FIRST)].
I am PI of research project funded by Russian Science Foundation [19-73-00001 (2019–2021)] and two research projects funded by Russian Foundation for Basic Research [16-33-60063 (2016–2018); 16-33-00212 (2016–2017)], collaborator on several research projects funded by Russian Science Foundation [17-73-20185 (2017–2020), 14-43-00017(-P) (2014–2018)], Russian Foundation for Basic Research [16-03-00441 (2016–2018); 18-33-00704 (2018–2019); 18-29-04006 (2018–2020); 20-33-70010 (2019–2021)], and Fundação para a Ciência e a Tecnologia, Portugal [PTDC/QUI-OUI/102150/2008 (proj.3552) (2011); PTDC/QUI-OUI/119561/2010 (RD 0188) (2012–2014)].
I demonstrated great organizational effectiveness and active participation in international scientific events: Expert of the Russian Science Foundation in fields of Quantum Chemistry, Computer Modeling, and Supramolecular Chemistry; Guest Editor of the special issue “Symmetry in Quantum and Computational Chemistry” in Symmetry (MDPI); Editorial Board member in Computation (MDPI): Computational Chemistry Section; Reviewer for The Journal of Organic Chemistry (American Chemical Society), Langmuir (American Chemical Society), CrystEngComm (Royal Society of Chemistry), Molecules (MDPI), Crystals (MDPI), International Journal of Molecular Sciences (MDPI), Chemosensors (MDPI), Symmetry (MDPI), Zeitschrift für Kristallographie – Crystalline Materials (De Gruyter), Current Organic Chemistry (Bentham Science), Applied Catalysis B: Environmental (Elsevier), International Journal of Hydrogen Energy (Elsevier), Inorganica Chimica Acta (Elsevier), Materials Chemistry and Physics (Elsevier), Chemical Physics Letters (Elsevier), Journal of Molecular Structure (Elsevier), Russian Journal of Inorganic Chemistry (Pleiades Publishing), etc.; British Council sponsored workshop “Dynamic self-assembly and quorum effects in chemistry and biology predicted by non-linear modelling algorithms” (Liverpool, United Kingdom, 20–23 October 2019) – Invited speaker; 11th International Conference on Chemistry for Young Scientists “Mendeleev 2019” (Saint Petersburg, Russia, 09–13 September 2019) – Scientific secretary of the conference, Chairman of section "Computer modeling and cheminformatics", Plenary speaker; 1st International Conference on Noncovalent Interactions (Lisbon, Portugal, 02–06 September 2019) – Invited lecturer; International Workshop on Chemical Crystallography and Structural Biology “The Second Struchkov Meeting” (Moscow, Russia, 13–16 November 2018) – Invited speaker; The Russian Cluster of Conferences on Inorganic Chemistry “InorgChem 2018” (Astrakhan, Russia, 17–21 September 2018) – Member of the program and organization committees (8th International Russian Science Foundation Symposium on Organometallic Chemistry Incorporating Elements of School-Conference); Visit of teacher and student delegation from the University of Jyväskylä (Jyväskylä, Finland) at the Saint Petersburg State University (Saint Petersburg, Russia) within the framework of Finnish–Russian student and teacher international exchange mobility program FIRST+ (17–24 March 2018) – Principal curator, Plenary lecturer; 27th International Chugaev Conference on Coordination Chemistry (Nizhny Novgorod, Russia, 02–06 October 2017) – Chairman of section 9 (7th Russian Science Foundation Symposium on Organometallic Chemistry Incorporating Elements of School-Conference), Member of the organization committee; 8th Russian Youth School-Conference “Quantum chemical calculations: structure and reactivity of organic and inorganic molecules” (Ivanovo, Russia, 24–26 April 2017) – Plenary lecturer; 10th International Chemistry Conference for Young Scientists “Mendeleev 2017” (Saint Petersburg, Russia, 04–07 April 2017) – Chairman of section “Computer modeling”, Member of the organization committee; Cluster of Conferences “OrgChem-2016” (Saint Petersburg / Repino, Russia, 27 June–02 July 2016) – Member of the organization committee (6th International Russian Science Foundation Symposium on Organometallic Chemistry Incorporating Elements of School-Conference); 9th International Chemistry Conference for Young Scientists “Mendeleev 2015” (Saint Petersburg, Russia, 07–10 April 2015) – Chairman of section “Quantum chemistry and computer modeling”, Member of the program and organization committees.
I was the recipient of Academia Europaea Award for young Russian scientists in Chemistry field (2016) and Yu. T. Struchkov Prize for young scientists from the Former Soviet Union for the best research works in the field of X-ray Crystallography (2017) as well as Grant for young scientists from the Government of Saint Petersburg (2016).
For formal characteristics of my scientific inputs see Scopus Author ID: 50262902200 or Web of Science ResearcherID: L-5001-2015.
Короткий заголовокApplication of Car-Parrinello molecular dynamics calculations for the simulation of the reactivity of chemical systems
АкронимExchange 2020_1
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Ключевые слова

  • Car-Parrinello molecular dynamics
  • Computer simulation
  • Chemical reactions
  • Modeling