Symposium Proceedings Российско-японский симпозиум
«Chemical Theory for Complex Systems»

Симпозиум пройдет в Санкт-Петербургском государственном университете 19.09.2014 г.

Организационный комитет симпозиума:

Тимошкин Алексей Юрьевич, председатель
доцент, кафедра общей и неорганической химии СПбГУ, timoshkn@gmail.com; alextim@AT11692.spb.edu
Помогаева Анна Владимировна, заместитель председателя
стажер-исследователь, кафедра общей и неорганической химии СПбГУ, annapomogaeva@gmail.com
Сафонов Сергей Владимирович секретарь
ассистент, кафедра лазерной химии и лазерного материаловедения СПбГУ , saf_sergey@mail.ru
Лисовенко Анна Сергеевна, стажер-исследователь, кафедра общей и неорганической химии СПбГУ
Бутлак Алина Викторовна, инженер-исследователь, кафедра общей и неорганической химии СПбГУ
Краснова Ирина Сергеевна, студент, кафедра общей и неорганической химии СПбГУ

В программе симпозиума предусмотрены 13 устных докладов и постерная сессия для молодых ученых.

Программа Российско-японского симпозиума «Chemical Theory for Complex Systems»

Четверг, 18 сентября 2014 г.
Заезд участников

Пятница, 19 сентября 2014 г. (г. Санкт-Петербург, СПб, Биржевая линия, 6: Центр питания, культурного и делового сотрудничества СПбГУ)

8.30 – 9.00 Poster mounting

9.00 – 9.10 Opening of the symposium. Alexey Timoshkin

9.10 – 10.50 Oral presentations. Chair: Alexey Timoshkin

9.10-9.35 Keiji Morokuma, Kyoto University
"Theory and Computation Provide Insights and Discovery on Chemical Reactions of Complex Molecular Systems"

9.35-10.00 Andrei Zaitsevskii Moskow State University
“Chemical bonding in transuranium element higher oxide molecules".

10.00-10.25 Shigeyoshi Sakaki, Kyoto University
"Reaction behavior of transition metal complexes with unusual valence"

10.25-10.50 Vladimir Sizov, St. Petersburg State University.
“Conducting polymers based on transition metal complexes with Schiff bases: bringing together experiment and calculations”

10.50 - 11.10 Coffee break and poster viewing.

11.10 – 12.25 Oral presentations. Chair: Shigeyoshi Sakaki

11.10-11.35 Anatoly Titov, St. Petersburg Nuclear Physics Institute
"Efficiency of relativistic pseudopotentials and DFT methods to study chemistry of actinide and transactinide elements".

11.35-12.00 Koichi Yamashita, University of Tokyo
"A Reparametrization Approach of DFT Functionals Based on the Equilibrium Temperature of Spin Crossover Compounds"

12.00-12.25 Anna Pomogaeva, St. Petersburg State University.
“The effect of terminal groups on electronic properties of group 13-15 nanoneedles”.

12.25 – 14.00 Lunch

14.00–15.40 Oral presentations. Chair: Koichi Yamashita

14.00-14.25 Aleksandr Tulub, St. Petersburg State University.
“On the stability of magnetic properties of FeSi(n) clusters (n=4-12) by high temperature in a framework of MCSCF method”.

14.25-14.50 Kazuo Kitaura, Kobe University
"Recent development of the fragment molecular orbital method"

14.50-15.15 Alexey Timoshkin St. Petersburg State University.
“Lewis Superacids and Donor-Acceptor Cryptands: From Noble Gas Complexes to Hydrogen Splitting”.

15.15-15.40 Jun-ya Hasegawa, Hokkaido University
"Excitation energy transfer pathways in bridged donor-acceptor systems"

15.40-16.00 Coffee break and poster viewing.

16.00-17.15 Oral presentations. Chair: Anna Pomogaeva

16.00-16.25 Masataka Nagaoka, Nagoya University
"Toward Controlling Complex Chemical Reactions in the Molecular Aggregation States-From Multiscale Simulation to Computational Molecular Technology"

16.25-16.50 Alexander Khlebnikov, St. Petersburg State University.
How DFT calculations can help to synthetic organic chemist.

16.50-17.50 Poster viewing and discussions.

17.50-18.00 Closing of the symposium. Prof. Keiji Morokuma.

Poster presentations:

P-1. Yuri Demidov, St. Petersburg Nuclear Physics Institute
Ab-initio simulation of element 113 hydroxide molecular structure and properties

P-2. Christina Reshetova, St. Petersburg State University.
“Spectroscopic and quantum-chemical investigations of chloro- and nitro-bis-bipyridyl complexes of ruthenium(II) with 4-substituted pyridine ligands”

P-3. Anna Lisovenko, St. Petersburg State University.
Influence of donor-acceptor interaction on hydrogenation of borazine and polyborazines

P-4. Dmitri Doinikov, St. Petersburg State University.
Requirement of Grimme's dispertion correction for DFT calculations of B–N complexes.

P-5. Ilya Kopanichuk, St. Petersburg State University.
Adsorption of Lennard-Jones fluid in finite slit-shaped pores

P-6. Anastasia Sizova, St. Petersburg State University.
Computer simulation of CO₂/CH₄ mixture adsorption in porous materials: effects of pre-adsorbed water

P-7. Maria Novozhilova, St. Petersburg State University.
Spectroelectrochemical Studies of Electrodes Modified by Polymer Complexes of Nickel with Schiff Bases

P-8. Pavel Snegurov, St. Petersburg State University.
Molecular dynamics simulation of ionic conductivity in yttria-stabilized zirconia.

P-9. Galina Mudzhikova, St. Petersburg State University.
"Behaviour of Frozen AOT Reverse Micelles by Molecular Dynamics Method"

Суббота, 20 сентября 2014 г.
Отъезд участников