Internship and scientific research within the project “Application of TURBOMOLE quantum chemical program package in multi-scale computational studies of structure, properties and reactivity of complex materials” at the Friedrich-Schiller-Universität Jena

Project

Description

My scientific and teaching background related to this project:
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) - for formal characteristics of my scientific inputs see Scopus Author Id: 50262902200.
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).
I have extensive experience in teaching in fields of computational/quantum chemistry and computer modelling abroad (in English):
+ Department of Chemistry, University of Jyväskylä, Jyväskylä, Finland – Invited Lecturer (June 5–11, 2019) [Inter-university exchange cooperation agreement between Saint Petersburg State University and University of Jyväskylä] Topic: “Computer modeling in chemistry and materials science” course for MSc and PhD students/postdocs {scheduled at the time of application: 06.05.2019}
+ Faculty of Biochemistry and Molecular Medicine, University of Oulu, Oulu, Finland – Invited Lecturer (May 27-29, 2019) [Finnish-Russian Student and Teacher Exchange Programme (FIRST+)] Topic: “Density functional theory calculations in organometallic and coordination chemistry: reactivity, catalysis, and non-covalent interactions” course for PhD and MSc students {scheduled at the time of application: 06.05.2019}
+ Department of Chemistry, Uppsala University, Uppsala, Sweden – Invited Lecturer (May 9-17, 2019) [Erasmus+ International Credit Mobility] Topic: “Density functional theory calculations in organometallic and coordination chemistry: reactivity, catalysis, and non-covalent interactions” course for PhD and MSc students {scheduled at the time of application: 06.05.2019}
+ Department of Chemistry, University of Jyväskylä, Jyväskylä, Finland – Invited Lecturer (April 7-13, 2018) [Finnish-Russian Student and Teacher Exchange Programme (FIRST+)] Topic: “Materials modeling” course for PhD and MSc students
+ Department of Chemistry, University of Jyväskylä, Jyväskylä, Finland – Invited Lecturer (June 8-14, 2017) [Finnish-Russian Student and Teacher Exchange Programme (FIRST)] Topic: “Quantum and Computational Chemistry” course for PhD students
Also I was a principal curator and plenary lecturer during the 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) [PURE ID: 36353865 (Incoming 2018: Визит профессора Пейронена А. из Университета Ювяскюля), руководитель || PURE ID: 36353240 (Incoming 2018: Визит профессора Лаурилы Е. из Университета Ювяскюля), руководитель]
I am an expert of the Russian Science Foundation in fields of Quantum Chemistry, Computer Modeling, and Supramolecular Chemistry.
I am a reviewer for CrystEngComm (Royal Society of Chemistry), Molecules (MDPI), Crystals (MDPI), International Journal of Molecular Sciences (MDPI), Chemosensors (MDPI), Zeitschrift für Kristallographie – Crystalline Materials (De Gruyter), Current Organic Chemistry (Bentham Science), Inorganica Chimica Acta (Elsevier), Chemical Physics Letters (Elsevier), Journal of Molecular Structure (Elsevier), Journal of Molecular Graphics and Modelling (Elsevier), Structural Chemistry (Springer), Chemical Papers (Springer), Research on Chemical Intermediates (Springer), Reaction Kinetics, Mechanisms and Catalysis (Springer), Journal of Molecular Modeling (Springer).

Friedrich-Schiller-Universität Jena is a top-level public research university in Germany. The university was established in 1558 and is counted among the ten oldest universities in Germany. It is affiliated with six Nobel Prize winners, most recently in 2000 when Jena graduate Herbert Kroemer won the Nobel Prize for physics.
I hope that an internship in the research group of Prof. Dr. Marek Sierka (leader of the Computational Materials Science Group at the Otto Schott Institute of Materials Research, Faculty of Physics and Astronomy) will allow me to master the TURBOMOLE quantum chemical program package and learn new techniques of multi-scale computational studies of structure, properties and reactivity of complex materials (nanoparticles, thin films, surfaces and interfaces).
During this visit I will also presents results of my research at the Institute of Chemistry, Saint Petersburg State University (lecture/seminar "Computer modeling in organic, organometallic, and coordination chemistry: reactivity, catalysis, and non-covalent interactions") and discuss with Prof. Dr. Marek Sierka`s group members different tips and tricks: what kind of functionals and basis sets I have used for my studies, what kind of post-DFT analysis and methods I have applied in my work, etc.
I am sure that this visit will continue a fruitful collaboration between our laboratories and institutions, on scientific, teaching, and cultural bases.

Prof. Dr. Marek Sierka is a co-founder and CEO of the TURBOMOLE GmbH company and co-author of appropriate quantum chemical program package.
He is a member of the editorial board of "Materials" journal indexed in WoS and Scopus - Q2 (https://www.mdpi.com/journal/materials/editors).
Prof. Dr. Marek Sierka`s Scopus Author Id: 6602822148
Prof. Dr. Marek Sierka`s h-index in Scopus (without self-citation): 40 (06.05.2019)

Layman's description

My scientific and teaching background related to this project:
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) - for formal characteristics of my scientific inputs see Scopus Author Id: 50262902200.
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).
I have extensive experience in teaching in fields of computational/quantum chemistry and computer modelling abroad (in English):
+ Department of Chemistry, University of Jyväskylä, Jyväskylä, Finland – Invited Lecturer (June 5–11, 2019) [Inter-university exchange cooperation agreement between Saint Petersburg State University and University of Jyväskylä] Topic: “Computer modeling in chemistry and materials science” course for MSc and PhD students/postdocs {scheduled at the time of application: 06.05.2019}
+ Faculty of Biochemistry and Molecular Medicine, University of Oulu, Oulu, Finland – Invited Lecturer (May 27-29, 2019) [Finnish-Russian Student and Teacher Exchange Programme (FIRST+)] Topic: “Density functional theory calculations in organometallic and coordination chemistry: reactivity, catalysis, and non-covalent interactions” course for PhD and MSc students {scheduled at the time of application: 06.05.2019}
+ Department of Chemistry, Uppsala University, Uppsala, Sweden – Invited Lecturer (May 9-17, 2019) [Erasmus+ International Credit Mobility] Topic: “Density functional theory calculations in organometallic and coordination chemistry: reactivity, catalysis, and non-covalent interactions” course for PhD and MSc students {scheduled at the time of application: 06.05.2019}
+ Department of Chemistry, University of Jyväskylä, Jyväskylä, Finland – Invited Lecturer (April 7-13, 2018) [Finnish-Russian Student and Teacher Exchange Programme (FIRST+)] Topic: “Materials modeling” course for PhD and MSc students
+ Department of Chemistry, University of Jyväskylä, Jyväskylä, Finland – Invited Lecturer (June 8-14, 2017) [Finnish-Russian Student and Teacher Exchange Programme (FIRST)] Topic: “Quantum and Computational Chemistry” course for PhD students
Also I was a principal curator and plenary lecturer during the 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) [PURE ID: 36353865 (Incoming 2018: Визит профессора Пейронена А. из Университета Ювяскюля), руководитель || PURE ID: 36353240 (Incoming 2018: Визит профессора Лаурилы Е. из Университета Ювяскюля), руководитель]
I am an expert of the Russian Science Foundation in fields of Quantum Chemistry, Computer Modeling, and Supramolecular Chemistry.
I am a reviewer for CrystEngComm (Royal Society of Chemistry), Molecules (MDPI), Crystals (MDPI), International Journal of Molecular Sciences (MDPI), Chemosensors (MDPI), Zeitschrift für Kristallographie – Crystalline Materials (De Gruyter), Current Organic Chemistry (Bentham Science), Inorganica Chimica Acta (Elsevier), Chemical Physics Letters (Elsevier), Journal of Molecular Structure (Elsevier), Journal of Molecular Graphics and Modelling (Elsevier), Structural Chemistry (Springer), Chemical Papers (Springer), Research on Chemical Intermediates (Springer), Reaction Kinetics, Mechanisms and Catalysis (Springer), Journal of Molecular Modeling (Springer).

Friedrich-Schiller-Universität Jena is a top-level public research university in Germany. The university was established in 1558 and is counted among the ten oldest universities in Germany. It is affiliated with six Nobel Prize winners, most recently in 2000 when Jena graduate Herbert Kroemer won the Nobel Prize for physics.
I hope that an internship in the research group of Prof. Dr. Marek Sierka (leader of the Computational Materials Science Group at the Otto Schott Institute of Materials Research, Faculty of Physics and Astronomy) will allow me to master the TURBOMOLE quantum chemical program package and learn new techniques of multi-scale computational studies of structure, properties and reactivity of complex materials (nanoparticles, thin films, surfaces and interfaces).
During this visit I will also presents results of my research at the Institute of Chemistry, Saint Petersburg State University (lecture/seminar "Computer modeling in organic, organometallic, and coordination chemistry: reactivity, catalysis, and non-covalent interactions") and discuss with Prof. Dr. Marek Sierka`s group members different tips and tricks: what kind of functionals and basis sets I have used for my studies, what kind of post-DFT analysis and methods I have applied in my work, etc.
I am sure that this visit will continue a fruitful collaboration between our laboratories and institutions, on scientific, teaching, and cultural bases.

Prof. Dr. Marek Sierka is a co-founder and CEO of the TURBOMOLE GmbH company and co-author of appropriate quantum chemical program package.
He is a member of the editorial board of "Materials" journal indexed in WoS and Scopus - Q2 (https://www.mdpi.com/journal/materials/editors).
Prof. Dr. Marek Sierka`s Scopus Author Id: 6602822148
Prof. Dr. Marek Sierka`s h-index in Scopus (without self-citation): 40 (06.05.2019)

Key findings for the project

В результате данной научно-исследовательской стажировки в группе Prof. Dr. Marek Sierka (leader of the Computational Materials Science Group at the Otto Schott Institute of Materials Research, Faculty of Physics and Astronomy, Friedrich-Schiller-Universität Jena) мною был освоен пакет квантово-химических программ TURBOMOLE и изучены новые методики моделирования структуры, свойств и реакционной способности различных химических соединений и функциональных материалов на их основе (в том числе, наночастиц, тонких плёнок и поверхностей). Я ознакомился с основами программирования на языке Python применительно к задачам квантовой химии и машинного обучения. Мною была прочитана лекция о результатах исследований нашей научной группы в Институте химии СПбГУ в области компьютерного моделирования в органической, металлоорганической и координационной химии с акцентом на изучение проблем катализа, реакционной способности и нековалентных взаимодействий. Были проведены многочисленные дискуссии с Prof. Dr. Marek Sierka и членами его научной группы об особенностях моделирования полимерных химических соединений, методики выбора функционалов и базисных наборов для проведения квантово-химических расчётов. Я принял участие в научном семинаре студентов и аспирантов, который регулярно проводится в группе Prof. Dr. Marek Sierka.
Таким образом, все планы проекта были успешно реализованы, а цели поездки - успешно достигнуты.
Планируется продолжение научного сотрудничества с научной группой Prof. Dr. Marek Sierka в области теоретических исследований в химии и материаловедении, а также, возможно, и в сфере преподавания.
Опыт, полученный в результате данной поездки, может быть передан студентам и аспирантам СПбГУ посредством проведения лекций и семинаров, а также индивидуального консультирования. Данная поездка очень позитивно повлияла на мои навыки работы в интернациональном научном коллективе и помогла мне значительно улучшить знание иностранных языков (в частности, немецкого).

Rationale of the interdisciplinary approach

Данный проект является междисциплинарным, поскольку он лежит на стыке химии, физики, компьютерного моделирования и программирования.
AcronymExchange 2019_2
StatusFinished
Effective start/end date29/07/1930/08/19