Development of highly accurate Multi-Component Molecular Theory and its application
高精度多组分分子理论的发展及其应用
基本信息
- 批准号:20350013
- 负责人:
- 金额:$ 11.23万
- 依托单位:
- 依托单位国家:日本
- 项目类别:Grant-in-Aid for Scientific Research (B)
- 财政年份:2008
- 资助国家:日本
- 起止时间:2008 至 2010
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
We have developed highly accurate Multi-Component Molecular Theory, such as multi-component quantum Monte Carlo and ab initio path integral molecular dynamics. Multi-component quantum Monte Carlo has been applied to some positronic compounds, and obtained the lowest variational energies. Ab initio path integral molecular dynamics simulation of M+(H3O2-) (M=Li, Na, and K) has been carried out to analyze how the structure and dynamics of low-barrier hydrogen-bonded Zundel anion, H3O2-, can be affected by the counter alkali metal cation, M+. Our simulation predicts that the quantum proton transfer in Zundel anion can be strongly coupled to the motion of counter cation located nearby.
我们发展了高精度的多组分分子理论,如多组分量子蒙特卡罗和从头算路径积分分子动力学。多分量量子蒙特卡罗方法已应用于某些正电子化合物,得到了最低变分能量。采用从头算路径积分分子动力学方法对M+(H3 O2-)(M=Li,Na,K)体系进行模拟,研究了碱金属离子M+对低势垒氢键Zundel阴离子H3 O2-结构和动力学的影响.我们的模拟预测,Zundel阴离子中的量子质子转移可以强耦合到位于附近的抗衡阳离子的运动。
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
Quantum Monte Carlo study of porphyrin transition metal complexes.
- DOI:10.1063/1.2966003
- 发表时间:2008-08
- 期刊:
- 影响因子:0
- 作者:Jun Koseki;R. Maezono;M. Tachikawa;M. Towler;R. Needs
- 通讯作者:Jun Koseki;R. Maezono;M. Tachikawa;M. Towler;R. Needs
Path-integral molecular dynamics simulations of glycine·(H2O)n (n = 1–7) clusters on semi-empirical PM6 potential energy surfaces
- DOI:10.1016/j.chemphys.2009.09.026
- 发表时间:2009-11
- 期刊:
- 影响因子:2.3
- 作者:T. Yoshikawa;Haruki Motegi;A. Kakizaki;T. Takayanagi;M. Shiga;M. Tachikawa
- 通讯作者:T. Yoshikawa;Haruki Motegi;A. Kakizaki;T. Takayanagi;M. Shiga;M. Tachikawa
Systematic Improvement of Energy-Components by Simultaneous Optimization of Exponents and Centers of Gaussian-Type Function Basis Sets for Molecular Self-Consistent-Field Wave Functions.
通过同时优化分子自洽场波函数高斯型函数基集的指数和中心来系统改进能量分量。
- DOI:
- 发表时间:2010
- 期刊:
- 影响因子:0
- 作者:T.Ishimoto;M.Tachikawa
- 通讯作者:M.Tachikawa
Theoretical investigations of nuclear quantum effect on molecular magnetic properties based on multi-component density functional thenry.
基于多组分密度泛函理论的核量子效应对分子磁性能的理论研究。
- DOI:
- 发表时间:2011
- 期刊:
- 影响因子:0
- 作者:Y.Kita;M.Tachikawa
- 通讯作者:M.Tachikawa
経路積分法を用いた水イオンクラスターの同位体効果と温度依存性
使用路径积分法研究水离子簇的同位素效应和温度依赖性
- DOI:
- 发表时间:2008
- 期刊:
- 影响因子:0
- 作者:鈴木机倫;志賀基之;立川仁典
- 通讯作者:立川仁典
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TACHIKAWA Masanori其他文献
Application of Quantum Chemical Calculation for Prediction of Ultraviolet-vis Spectrum of Plant Self-protective MetabolitesProduced by UV-B Irradiation
应用量子化学计算预测UV-B照射植物自我保护代谢物的紫外光谱
- DOI:
10.2477/jccj.2019-0002 - 发表时间:
2019 - 期刊:
- 影响因子:0
- 作者:
KUWAHATA Kazuaki;SAKUMA Yui;KAWASHIMA Yukio;FUKUSHIMA Atsushi;NAGASHIMA Umpei;KUSANO Miyako;TACHIKAWA Masanori - 通讯作者:
TACHIKAWA Masanori
TACHIKAWA Masanori的其他文献
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{{ truncateString('TACHIKAWA Masanori', 18)}}的其他基金
Brain-targeting of exosomes based on the virus receptors-mediated transport at the human blood-brain barrier
基于病毒受体介导的人血脑屏障转运的外泌体脑靶向
- 批准号:
19H03390 - 财政年份:2019
- 资助金额:
$ 11.23万 - 项目类别:
Grant-in-Aid for Scientific Research (B)
Challenges to the hypothesis that the blood-arachnoid barrier efflux transport systems function as central nervus system detoxification system
对血液-蛛网膜屏障外流转运系统作为中枢神经系统解毒系统的假设的挑战
- 批准号:
19K22599 - 财政年份:2019
- 资助金额:
$ 11.23万 - 项目类别:
Grant-in-Aid for Challenging Research (Exploratory)
Transport systems at the arachnoid barrier cells-forming blood-cerebrospinal fluid barrier.
蛛网膜屏障细胞形成血脑脊液屏障的运输系统。
- 批准号:
16K08364 - 财政年份:2016
- 资助金额:
$ 11.23万 - 项目类别:
Grant-in-Aid for Scientific Research (C)
Development on the integrated system of quantum multi component molecular theories and its application to protonics and positronics
量子多组分分子理论集成体系的发展及其在质子学和正电子学中的应用
- 批准号:
23350010 - 财政年份:2011
- 资助金额:
$ 11.23万 - 项目类别:
Grant-in-Aid for Scientific Research (B)
Development of new quantum chemistry with numerical integrals for super-accurate and parallel efficiency
开发具有超精确和并行效率的数值积分的新型量子化学
- 批准号:
23655019 - 财政年份:2011
- 资助金额:
$ 11.23万 - 项目类别:
Grant-in-Aid for Challenging Exploratory Research
The development of accurate multi-component molecular theory for quantum simulation of hydrogen-bonding and positronic systems
用于氢键和正电子系统量子模拟的精确多组分分子理论的发展
- 批准号:
18350014 - 财政年份:2006
- 资助金额:
$ 11.23万 - 项目类别:
Grant-in-Aid for Scientific Research (B)