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QCHEM | Группа квантовой химии ННГУ

MD Simulations and Force Field development. Нижегородский государственный университет им. Н.И. Лобачевского. Theoretical Chemistry Group of N.I. Lobachevsky State University of Nizhny Novgorod,. 23 Gagarin Avenue, 603950 Nizhny Novgorod, Russia. E-mail: tcg@ichem.unn.ru. The group is a part of the Scientific-Educational Center (SEC) «Modern methods of photochemistry, quantum chemictsry and spectroscopy for the research and development of substances, structures, and processes. The mechanism of carbonyl hy...

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QCHEM | Группа квантовой химии ННГУ | qchem.unn.ru Reviews
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MD Simulations and Force Field development. Нижегородский государственный университет им. Н.И. Лобачевского. Theoretical Chemistry Group of N.I. Lobachevsky State University of Nizhny Novgorod,. 23 Gagarin Avenue, 603950 Nizhny Novgorod, Russia. E-mail: tcg@ichem.unn.ru. The group is a part of the Scientific-Educational Center (SEC) «Modern methods of photochemistry, quantum chemictsry and spectroscopy for the research and development of substances, structures, and processes. The mechanism of carbonyl hy...
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1 перейти к содержимому
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5 publications
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8 software and scripts
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QCHEM | Группа квантовой химии ННГУ | qchem.unn.ru Reviews

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MD Simulations and Force Field development. Нижегородский государственный университет им. Н.И. Лобачевского. Theoretical Chemistry Group of N.I. Lobachevsky State University of Nizhny Novgorod,. 23 Gagarin Avenue, 603950 Nizhny Novgorod, Russia. E-mail: tcg@ichem.unn.ru. The group is a part of the Scientific-Educational Center (SEC) «Modern methods of photochemistry, quantum chemictsry and spectroscopy for the research and development of substances, structures, and processes. The mechanism of carbonyl hy...

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1

MD Simulations and Force Field development | QCHEM

http://www.qchem.unn.ru/md-simulations-and-force-field-development

MD Simulations and Force Field development. Нижегородский государственный университет им. Н.И. Лобачевского. MD Simulations and Force Field development. MD Simulations and Force Field development. 8212; new GROMACS force field for simulations chitin, chitosan and its N-substituted derivatives.

2

Adanimehs project | QCHEM

http://www.qchem.unn.ru/adanimehs

MD Simulations and Force Field development. Нижегородский государственный университет им. Н.И. Лобачевского. ADaptive ANalysis of InterMolecular Energy HyperSurfaces. Last update: 8.09.2007). In comparison with other tools, Adanimehs has two crucial advantages:. Exploration of full (multidimensional) intermolecular PES instead of location of selected stationary points only. Download the current version of Adanimehs (zipped Win32 executable Adanimehs.exe, Buid number 499). Some recent results — 5D/6...

3

Activity | QCHEM

http://www.qchem.unn.ru/activity

MD Simulations and Force Field development. Нижегородский государственный университет им. Н.И. Лобачевского. Quantum chemical studies of structure and properties of the molecules and molecular complexes, clusters, and solid surfaces with emphasis at the catalytically active structures (homogenous and heterogeneous ctalytic sites, chemically modified solid surfaces), organometallic and biopolymer molecules. Quantum chemical sudies of chemisorption and catalytic reactions at the surfaces.

4

Information for students | QCHEM

http://www.qchem.unn.ru/information-for-students

MD Simulations and Force Field development. Нижегородский государственный университет им. Н.И. Лобачевского. Часто используемые команды ОС LINUX. Учебники, учебные пособия и методички (страница кафедры ФХиС).

5

Software and scripts | QCHEM

http://www.qchem.unn.ru/software

MD Simulations and Force Field development. Нижегородский государственный университет им. Н.И. Лобачевского. Computer programs, scripts and other tools created in our group. 8212; a program for molecular visualization, analysis of the quantum chemical results and thermodynamic calculations in the RRHO/ideal gas approximation taking into account the internal rotations contributions. 8212; Extended Huckel calculations for the studies of ET transfer in the large systems. 8212; processes the excited states i...

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The research performed by KNU quantum chemistry group is composed of new quantum theory developments and their applications. The specific interests are. Development and application of QM/MM and QM/EFP-MD for the study of solution chemistry. Development of fast quantum methods to overcome high scaling barriers of conventional theories. Development and application of QM/MM and QM/EFP methods especially for the design of new functional semiconductor devices.

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Gevaarklassen 2,3 and 4. Q-Care Flame Away TR1. Q-chem levert een compleet assortiment materiaalbeschermingsmiddelen en adviseert actief op het gebied van regelwetgeving, registraties en technische aspecten. Onder materiaalbescherming verstaan wij de volgende product groepen:. Onder advisering en technische support kunt u het volgende van ons verwachten:. Bestrijdingsmiddelenwet en Biocide Richtlijn 98/8/EC. PGS15 (opslag- en transport gevaarlijke stoffen).

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About us | qchem.pnpi.spb.ru

Petersburg Nuclear Physics Institute. This activity was initiated by the experimental study of the Parity Non-Conservation (PNC) effects in such molecules as TlF. And started in 1982 with PhD work of A.Titov. Thesis " Effective Potentials and Generalized Brillouin Theorem for electronic states of molecules. Was defended in 1986. In 1996, PhD thesis "Development of Relativistic Effective Core Potential method. In Russian. Brief review of the thesis .dvi file. Now we are working in the following directions.

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Уфимское квантовохимическое общество

Сезон квантовохимических семинаров 2015 года. 25 февраля 2015 г., в среду планируется проведение. Первого в новом году квантово-химического семинара. Он пройдет в. Уфимском институте химии РАН (до 2015 г. — Институт органической химии. УНЦ РАН) по адресу пр. Октября, 69, лабораторный корпус (внимание — не. Конференц-зал. Начало заседания в 18-00. Прошу. Желающих выступить на семинаре присылать на адрес KhursanSL@gmail.com. Информацию о докладе (Название, авторы, краткая аннотация доклада). Овчинников М&#...

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QCHEM | Группа квантовой химии ННГУ

MD Simulations and Force Field development. Нижегородский государственный университет им. Н.И. Лобачевского. Theoretical Chemistry Group of N.I. Lobachevsky State University of Nizhny Novgorod,. 23 Gagarin Avenue, 603950 Nizhny Novgorod, Russia. E-mail: tcg@ichem.unn.ru. The group is a part of the Scientific-Educational Center (SEC) «Modern methods of photochemistry, quantum chemictsry and spectroscopy for the research and development of substances, structures, and processes. The mechanism of carbonyl hy...

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QChemic

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