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Solution Chemistry Based on the Concept of Fluctuations 基于波动概念的溶液化学
Molecular Science Pub Date : 2012-01-01 DOI: 10.3175/MOLSCI.6.A0054
K. Nishikawa, T. Morita
{"title":"Solution Chemistry Based on the Concept of Fluctuations","authors":"K. Nishikawa, T. Morita","doi":"10.3175/MOLSCI.6.A0054","DOIUrl":"https://doi.org/10.3175/MOLSCI.6.A0054","url":null,"abstract":"","PeriodicalId":19105,"journal":{"name":"Molecular Science","volume":"24 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2012-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83991631","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 3
Molecular Science at Interfaces 界面中的分子科学
Molecular Science Pub Date : 2011-01-01 DOI: 10.3175/MOLSCI.5.A0045
H. Onishi
{"title":"Molecular Science at Interfaces","authors":"H. Onishi","doi":"10.3175/MOLSCI.5.A0045","DOIUrl":"https://doi.org/10.3175/MOLSCI.5.A0045","url":null,"abstract":"A brief summary of current surface science is followed by a perspective. Two recent pieces of photocatalyst research are presented as examples along with the perspective.","PeriodicalId":19105,"journal":{"name":"Molecular Science","volume":"38 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2011-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78746124","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Chemical Reactions on Metal Clusters 金属簇上的化学反应
Molecular Science Pub Date : 2011-01-01 DOI: 10.3175/MOLSCI.5.A0044
M. Ichihashi
{"title":"Chemical Reactions on Metal Clusters","authors":"M. Ichihashi","doi":"10.3175/MOLSCI.5.A0044","DOIUrl":"https://doi.org/10.3175/MOLSCI.5.A0044","url":null,"abstract":"Chemical reactions and pathways involving a metal cluster change dramatically with the cluster size and composition. These dependences originate essentially from the electron correlation of the cluster, and hence are closely related to the geometrical and electronic structures of the cluster. Along with our recent studies, the following subjects are reviewed: (i) reactivity, (ii) geometrical and electronic structures in relation to the reactivity, (iii) reaction dynamics, and (iv) catalytic properties.","PeriodicalId":19105,"journal":{"name":"Molecular Science","volume":"67 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2011-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75371788","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Quantum Control of Molecular Ionization Process by Phase-controlled Laser Fields 相位控制激光场对分子电离过程的量子控制
Molecular Science Pub Date : 2011-01-01 DOI: 10.3175/MOLSCI.5.A0039
H. Ohmura
{"title":"Quantum Control of Molecular Ionization Process by Phase-controlled Laser Fields","authors":"H. Ohmura","doi":"10.3175/MOLSCI.5.A0039","DOIUrl":"https://doi.org/10.3175/MOLSCI.5.A0039","url":null,"abstract":"Intense (1012-1013 W/cm2) phase-controlled laser fields consisting of a fundamental light and a second-harmonic light induce the directionally asymmetric tunneling ionization and the resultant orientation-selective molecular ionization. It is demonstrated that orientation-selective molecular ionization induced by phase-controlled ω + 2ω laser fields reflects the geometric structure of the highest occupied molecular orbital. This method was robust, being free of both laser wavelength and pulse-duration constraints, and thus can be applied to a wide range of molecules.","PeriodicalId":19105,"journal":{"name":"Molecular Science","volume":"12 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2011-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84239567","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Reminiscences of the Early Days of Ultrafast Spectroscopy 早期超快光谱学的回顾
Molecular Science Pub Date : 2011-01-01 DOI: 10.3175/MOLSCI.5.A0037
K. Yoshihara
{"title":"Reminiscences of the Early Days of Ultrafast Spectroscopy","authors":"K. Yoshihara","doi":"10.3175/MOLSCI.5.A0037","DOIUrl":"https://doi.org/10.3175/MOLSCI.5.A0037","url":null,"abstract":"","PeriodicalId":19105,"journal":{"name":"Molecular Science","volume":"18 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2011-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85068840","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Ferroelectricity in Organic Molecular Crystals 有机分子晶体中的铁电性
Molecular Science Pub Date : 2011-01-01 DOI: 10.3175/MOLSCI.5.A0041
S. Horiuchi
{"title":"Ferroelectricity in Organic Molecular Crystals","authors":"S. Horiuchi","doi":"10.3175/MOLSCI.5.A0041","DOIUrl":"https://doi.org/10.3175/MOLSCI.5.A0041","url":null,"abstract":"Ferroelectricity has been time-honored subject in terms of various electronic, electro-mechanical, and optical functions. Developing organic ferroelectrics with advantages of light-weight, flexible, low-cost, and environmentally benign characteristics is surely in demand, yet needs elaborate chemical designs of objective functions. This review describes modern chemical approach to improved dielectric, ferroelectric and/or thermal properties, based on the charge-transfer complexes and hydrogen-bonded compounds.","PeriodicalId":19105,"journal":{"name":"Molecular Science","volume":"60 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2011-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86302722","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Private Papers on the Act of Doing Research 关于研究行为的私人论文
Molecular Science Pub Date : 2011-01-01 DOI: 10.3175/MOLSCI.5.A0036
M. Tasumi
{"title":"Private Papers on the Act of Doing Research","authors":"M. Tasumi","doi":"10.3175/MOLSCI.5.A0036","DOIUrl":"https://doi.org/10.3175/MOLSCI.5.A0036","url":null,"abstract":"","PeriodicalId":19105,"journal":{"name":"Molecular Science","volume":"77 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2011-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78051820","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Ab initio Path Integral Method: A First-principles Approach for Quantum Many-body Systems 从头算路径积分法:量子多体系统的第一原理方法
Molecular Science Pub Date : 2011-01-01 DOI: 10.3175/molsci.5.a0038
M. Shiga
{"title":"Ab initio Path Integral Method: A First-principles Approach for Quantum Many-body Systems","authors":"M. Shiga","doi":"10.3175/molsci.5.a0038","DOIUrl":"https://doi.org/10.3175/molsci.5.a0038","url":null,"abstract":"分子シミュレーションは,複雑な多原子系の微視的な運 動を解析することのできる大変有力な手段である。しかし ながら,これまでの分子シミュレーションの主流である古 典動力学・古典統計力学には限界もある。例えば,水素な ど,質量の小さい元素には,零点振動やトンネル効果など, 量子性に由来する興味深いふるまいが見られ,それが化学 的・物理的性質に影響が及ぼすことがあるが,こうした場 合には対応していない。これに伴い,原子核の量子性を考 慮した分子シミュレーション手法に関する研究が近年活発 になっている。まだ歴史が浅いゆえに未熟な部分も多いが, これから発展が期待される分野とも言えるであろう。 本稿では,原子の量子統計的ゆらぎを取り入れた分子シ ミュレーションの一つである経路積分分子動力学法につい て解説する。これは,有限温度における複雑な量子多体系 を数値的に厳密に取り扱えるという,他の方法にはない特 徴がある。また,電子状態計算と統合したab initio経路積 分法を用いて,原子核と電子からなる系を丸ごと第一原理 的に扱った計算が可能となる。ここでは,その応用として, プロトン化/脱プロトン化された水クラスターとその重水 素置換体の計算結果を紹介し,そこで明らかになった,強 い水素結合系における量子的特性について論じる。","PeriodicalId":19105,"journal":{"name":"Molecular Science","volume":"54 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2011-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73965458","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Automated Exploration of Chemical Reaction Pathways 化学反应途径的自动探索
Molecular Science Pub Date : 2011-01-01 DOI: 10.3175/MOLSCI.5.A0042
K. Ohno, S. Maeda
{"title":"Automated Exploration of Chemical Reaction Pathways","authors":"K. Ohno, S. Maeda","doi":"10.3175/MOLSCI.5.A0042","DOIUrl":"https://doi.org/10.3175/MOLSCI.5.A0042","url":null,"abstract":"","PeriodicalId":19105,"journal":{"name":"Molecular Science","volume":"24 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2011-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87419043","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
原子・分子レベルで制御された金属－有機分子界面におけるプラズモニック光化学 原子-分子级控制的金属-有机分子界面的等离子光化学
Molecular Science Pub Date : 2011-01-01 DOI: 10.3175/MOLSCI.5.A0040
勝佳 池田
{"title":"原子・分子レベルで制御された金属－有機分子界面におけるプラズモニック光化学","authors":"勝佳 池田","doi":"10.3175/MOLSCI.5.A0040","DOIUrl":"https://doi.org/10.3175/MOLSCI.5.A0040","url":null,"abstract":"Highly localized plasmons can be excited at atomically smooth metal surfaces by using a sphere-plane type plasmonic cavity. This plasmonic structure can be optimized for use in well-organized self-assembled monolayers formed on various single crystalline metal substrates including highly damping platinum-group catalytic metals, and is therefore useful in the fields of molecular science, catalytic science, and surface science. Surface enhanced Raman scattering (SERS) observation at well-defined molecule-metal interfaces revealed crystallographic orientation dependence not only in adsorption geometry of the molecules but also in the signal enhancement, suggesting a contribution of interfacial charge transfer resonances between metal states and molecular affinity levels. Moreover, this method enables us to increase efficiency of various photochemical processes such as photo-energy conversion when photo-sensitive molecular layers are formed on a substrate. The use of well-defined metal-organic system in plasmonic cavities opens up a new possibility of spectroscopy and photochemistry.","PeriodicalId":19105,"journal":{"name":"Molecular Science","volume":"45 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2011-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82264957","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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