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Solution Chemistry Based on the Concept of Fluctuations 基于波动概念的溶液化学
Pub Date : 2012-01-01 DOI: 10.3175/MOLSCI.6.A0054
K. Nishikawa, T. Morita
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引用次数: 3
Molecular Science at Interfaces 界面中的分子科学
Pub Date : 2011-01-01 DOI: 10.3175/MOLSCI.5.A0045
H. Onishi
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.
对当前的表面科学作一个简要的总结,然后是一个展望。本文以两项最新的光触媒研究为例,并对其进行了展望。
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引用次数: 0
Chemical Reactions on Metal Clusters 金属簇上的化学反应
Pub Date : 2011-01-01 DOI: 10.3175/MOLSCI.5.A0044
M. Ichihashi
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.
涉及金属团簇的化学反应和途径随着团簇的大小和组成而发生巨大变化。这些依赖本质上源于团簇的电子相关性,因此与团簇的几何和电子结构密切相关。根据我们最近的研究,回顾了以下主题:(i)反应性,(ii)与反应性相关的几何和电子结构,(iii)反应动力学,(iv)催化性能。
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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
Pub Date : 2011-01-01 DOI: 10.3175/MOLSCI.5.A0039
H. Ohmura
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.
由基光和次谐波光组成的强(1012 ~ 1013 W/cm2)相控激光场可诱导定向非对称隧穿电离和定向选择性分子电离。结果表明,相位控制的ω + 2ω激光场诱导的取向选择性分子电离反应了分子最高占据轨道的几何结构。该方法具有鲁棒性,不受激光波长和脉冲持续时间的限制,因此可以应用于广泛的分子。
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引用次数: 0
Reminiscences of the Early Days of Ultrafast Spectroscopy 早期超快光谱学的回顾
Pub Date : 2011-01-01 DOI: 10.3175/MOLSCI.5.A0037
K. Yoshihara
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引用次数: 0
Ferroelectricity in Organic Molecular Crystals 有机分子晶体中的铁电性
Pub Date : 2011-01-01 DOI: 10.3175/MOLSCI.5.A0041
S. Horiuchi
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.
在各种电子、机电和光学功能方面,铁电性是一门历史悠久的学科。开发具有轻量化、柔性、低成本和环保等优点的有机铁电材料是迫切需要的,但需要对目标功能进行精细的化学设计。本文综述了基于电荷转移配合物和氢键化合物改善介电、铁电和/或热性能的现代化学方法。
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引用次数: 0
Private Papers on the Act of Doing Research 关于研究行为的私人论文
Pub Date : 2011-01-01 DOI: 10.3175/MOLSCI.5.A0036
M. Tasumi
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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
Pub Date : 2011-01-01 DOI: 10.3175/molsci.5.a0038
M. Shiga
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。
分子模拟是分析复杂多原子系统微观运动的非常有力的手段。但是,迄今为止作为分子模拟主流的古典动力学、古典统计力学也存在局限性。例如,氢等质量小的元素会产生零点振动、隧道效应等,虽然可以看到源于量子性的有趣行为,有时会对化学、物理性质产生影响,但并不对应于这种场合。与此同时,考虑原子核的量子性的分子模拟方法的相关研究近年来活跃起来。虽然历史尚短,还存在很多不成熟的地方,但也可以说是今后发展前景广阔的领域。本文将解说路径积分分子动力学,路径积分分子动力学是采用原子的量子统计波动的分子模拟方法之一。这种方法具有其他方法所没有的特征,即能够在数值上严密地处理有限温度下的复杂量子体系。另外,使用与电子状态计算合并的ab initio路径积分法,可以对原子核和电子构成的整个系统进行第一原理的计算。在这里,作为其应用,介绍质子化/去质子化的水集群及其重水取代体的计算结果,并论述在那里明确的强氢键体系中的量子特性。
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引用次数: 0
Automated Exploration of Chemical Reaction Pathways 化学反应途径的自动探索
Pub Date : 2011-01-01 DOI: 10.3175/MOLSCI.5.A0042
K. Ohno, S. Maeda
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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
Pub Date : 2011-01-01 DOI: 10.3175/MOLSCI.5.A0040
勝佳 池田
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.
利用球平面型等离子体腔可以在原子光滑的金属表面激发高度局域化的等离子体。这种等离子体结构可以优化用于在各种单晶金属衬底上形成的组织良好的自组装单层,包括高阻尼铂族催化金属,因此在分子科学,催化科学和表面科学领域非常有用。表面增强拉曼散射(SERS)在分子-金属界面上的观察表明,晶体取向不仅依赖于分子的吸附几何形状,而且还依赖于信号增强,表明金属态和分子亲和水平之间的界面电荷转移共振有贡献。此外,当在衬底上形成光敏分子层时,该方法使我们能够提高各种光化学过程的效率,例如光能转换。在等离子体腔中使用定义良好的金属-有机体系,为光谱学和光化学开辟了新的可能性。
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引用次数: 0
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Molecular Science
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