Molecular Theory for Real System
Molecular Theory for Real System
批准号:
18066009
负责人:
SAKAKI Shigeyoshi
金额:
$24.51万
依托单位:
依托单位国家:
日本
项目类别:
Grant-in-Aid for Scientific Research on Priority Areas
财政年份:
2006
资助国家:
日本
项目状态:
已结题
起止时间:
2006 至 2010
中文摘要
在“真实的体系的分子理论”项目启动之际,我们于10月10日召开了核心成员的开幕研讨会,2006.此后,我们每年都举行研讨会,总结我们的成功成果,并将其公开。我们邀请国外著名的优秀理论/计算化学家举办了三次国际研讨会。在国际研讨会上,我们有许多不同的机会介绍我们的成功发现,并与他们讨论这些结果。为了加速合作工作,这是本项目的重要目的之一,我们在几个研究小组之间举行了联合研讨会。由于这些活动,我们成功地管理了“真实的系统的分子理论”项目。
英文摘要
When our project "Molecular Theory for Real Systems" started, we held opening symposium by core members on Oct., 2006. After that, we held symposium in each year to summarize our successful results and open them. We held international symposium three times by inviting well-known excellent theoretical/computational chemists from abroad. In the international symposiums, we had many and various chances to present our successful findings and discuss those results with them. To accelerate cooperative works, which is one of important purposes of this project, we held joint seminars between several research groups. Thanks to those activities, we successfully managed this project "Molecular Theory for Real Systems".
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Non-Born-Oppenheimer quantum chemistry : Nonadiabatic electron dynamics and nuclear wavepackets beyond the WKB theory
非玻恩-奥本海默量子化学:超越 WKB 理论的非绝热电子动力学和核波包
DOI:
--
发表时间:
2009
期刊:
影响因子:
--
作者:
[米原丈博, 高塚和夫, 中野雅由, 高塚和夫]
通讯作者:
高塚和夫
Frontier orbital consistent quantum capping potential(FOC-OCP)for bulky ligand of transition metal complexes
过渡金属配合物大配体的前沿轨道一致量子封盖势(FOC-OCP)
DOI:
--
发表时间:
2008
期刊:
J. Phyc. Chem. A 112
影响因子:
--
作者:
[Y. Ohnishi, Y. Nakao, H. Sato and S. Sakaki]
通讯作者:
H. Sato and S. Sakaki
Theoretical Study Of Oxidative Additions of H_2 and MeCN to a Nickel(0)Complex: significantly Large Correlation
H_2和MeCN氧化加成镍(0)络合物的理论研究:显着的大相关性
DOI:
--
发表时间:
2007
期刊:
Journal of Physical Chemistry 11
影响因子:
--
作者:
[Y. Ohnishi, Y. Nakao, H. Sato, S. Sakaki]
通讯作者:
S. Sakaki
Generalization of classical mechanics for nuclear motions nonadiabatically coupled with electron
与电子非绝热耦合的核运动经典力学的推广
DOI:
--
发表时间:
2007
期刊:
Journal of Physical Chemistry 111
影响因子:
--
作者:
[A.Goto, S.Yabushita, 中野雅由, K. Takatsuka,]
通讯作者:
K. Takatsuka,
A Systematic Understanding of OrbitalEnergy Shift in Polar Solvent
极性溶剂中轨道能量转移的系统理解
DOI:
10.1063/1.3068531
发表时间:
2009
期刊:
J. Chem.Phys.
影响因子:
--
作者:
[Kenji Iida, Daisuke Yokogawa, AtsushiIkeda, Hirofumi Sato, Shigeyoshi Sakaki]
通讯作者:
Shigeyoshi Sakaki
共 68 条
Theoretical Study of Complex Electronic Systems Including d Electron : Fundamental Understanding and Prediction by New Electronic Structure Calculation Method for Large Systems
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批准号:22000009
-
项目类别:Grant-in-Aid for Specially Promoted Research
-
资助金额:$294.11万
-
财政年份:2010
-
负责人:SAKAKI Shigeyoshi
-
依托单位:
Theoretical Study of Flexible Molecular Systems Possessing Complexed Electronic Structure tOWARDS Reaction Design and Control
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批准号:18350005
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项目类别:Grant-in-Aid for Scientific Research (B)
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资助金额:$9.65万
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财政年份:2006
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负责人:SAKAKI Shigeyoshi
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依托单位:
Theoretical Study of Complex Systems including Transition Metal Elements
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批准号:18066006
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项目类别:Grant-in-Aid for Scientific Research on Priority Areas
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资助金额:$35.65万
-
财政年份:2006
-
负责人:SAKAKI Shigeyoshi
-
依托单位:
Theoretical Study of Flexible Molecular Systems Possessing Complexed Electronic Structure Towards Reaction Design and Control
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批准号:15350012
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项目类别:Grant-in-Aid for Scientific Research (B)
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资助金额:$9.09万
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财政年份:2003
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负责人:SAKAKI Shigeyoshi
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依托单位:
Reaction Design and Control of Comlex Electronic System. Tbeoretical Study
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批准号:11166253
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项目类别:Grant-in-Aid for Scientific Research on Priority Areas (A)
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资助金额:$29.7万
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财政年份:1999
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负责人:SAKAKI Shigeyoshi
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依托单位:
Dynamics of Electron Transfer and Energy Transfer by New Chiral Photosensitizers
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批准号:09044096
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项目类别:Grant-in-Aid for Scientific Research (B).
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资助金额:$5.76万
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财政年份:1997
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负责人:SAKAKI Shigeyoshi
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依托单位:
Dynamics of Electron Transfer and Energy Transfer by Newly Synthesized Asymmetric Photosensitizer
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批准号:09305057
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项目类别:Grant-in-Aid for Scientific Research (A)
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资助金额:$24.9万
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财政年份:1997
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负责人:SAKAKI Shigeyoshi
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依托单位:
Stereoselective Photoreactions With New Coppe (1) Complexes Possessing A Chiral Conjugate Ligand
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批准号:06640729
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项目类别:Grant-in-Aid for General Scientific Research (C)
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资助金额:$1.15万
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财政年份:1994
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负责人:SAKAKI Shigeyoshi
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依托单位:
New Reduction Catalysis by Dinuclear Transition-metal Complexes of Gable Porphyrin
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批准号:03640524
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项目类别:Grant-in-Aid for General Scientific Research (C)
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资助金额:$0.83万
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财政年份:1991
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负责人:SAKAKI Shigeyoshi
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依托单位:
海外基金