掲載種別：研究論文（学術雑誌）   出版者・発行元：Elsevier BV  

DOI： 10.1016/j.chemphys.2024.112478

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掲載種別：研究論文（学術雑誌）   出版者・発行元：American Chemical Society (ACS)  

DOI： 10.1021/jacs.4c07091

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

This study explores various models of semiconductor dielectric functions, with a specific emphasis on the large wavenumber spectrum and the derivation of the screened exchange interaction. Particularly, we discuss the short-range effect of the screened exchange potential. Our investigation reveals that the short-range effect originating from the high wavenumber spectrum is contingent upon the dielectric constant of the targeted system. To incorporate dielectric-dependent behaviors concerning the short-range aspect into the dielectric density functional theory (DFT) framework, we utilize the local Slater term and the Yukawa-type term, adjusting the ratio between these terms based on the dielectric constant. Additionally, we demonstrate the efficacy of the time-dependent dielectric DFT method in accurately characterizing the electronic structure of excited states in dyes and functional molecules. Several theoretical approaches have incorporated parameters dependent on the system to elucidate short-range exchange interactions. Our theoretical analysis and discussions will be useful for those studies.

DOI： 10.1063/5.0207751

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掲載種別：研究論文（学術雑誌）   出版者・発行元：American Chemical Society (ACS)  

DOI： 10.1021/acs.jpcc.4c01525

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掲載種別：研究論文（学術雑誌）   出版者・発行元：Royal Society of Chemistry (RSC)  

The radical reaction of acrylate (ACR) and/or methacrylate (MA) is necessary for producing synthetic acrylic polymers. However, this synthesis requires sophisticated and precise control of employed radical reactions. As a...

DOI： 10.1039/d4cp04656k

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掲載種別：研究論文（学術雑誌）   出版者・発行元：Oxford University Press (OUP)  

Abstract

We analyzed the difference in the structural H/D isotope effect between an excess proton in light water (H-body) and an excess deuteron in heavy water (D-body), including the nuclear quantum effect, using path integral molecular dynamics simulations. We found that the second peak of the H-body is shorter than that of the D-body in the radial distribution function of O*–O, where O* is the oxygen atom of the H3O+/D3O+ fragment. The main reason for this would be the difference in the ratio of the Zundel structure with the sp3-like configuration, where the Zundel structure in the H-body (14.0%) is greater than that in the D-body (12.0%). We also found rare occurrences of double H3O+/D3O+ configurations, mainly including Zundel–Zundel-like structures such as H7O3+/D7O3+ and H9O4+/D9O4+. The ratios of such configurations appearing in our simulations are 0.89% and 0.20% for the H-body and the D-body, respectively.

DOI： 10.1093/bulcsj/uoad009

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その他リンク： https://academic.oup.com/bcsj/article-pdf/97/1/uoad009/56616043/uoad009.pdf

掲載種別：研究論文（学術雑誌）   出版者・発行元：Elsevier BV  

DOI： 10.1016/j.cplett.2023.140744

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掲載種別：研究論文（学術雑誌）   出版者・発行元：American Chemical Society (ACS)  

DOI： 10.1021/acs.jpclett.3c01450

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掲載種別：研究論文（学術雑誌）   出版者・発行元：The Chemical Society of Japan  

DOI： 10.1246/bcsj.20230085

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掲載種別：研究論文（学術雑誌）   出版者・発行元：AIP Publishing  

To understand the mechanism of the H–D exchange reaction for synthesizing various deuterium-labeled molecules on heterogeneous metal catalysts as a first step, we analyzed the effects of H/D isotopes on the adsorption of H2O/D2O and their dissociated OH/OD and H/D species on the Pt(111) surface. We applied the combined plane-wave and localized basis set method developed by us to directly treat the electronic structures of the surface and the localized adsorbed region and the nuclear quantum effect of H and D. The results showed that the adsorption energies for the D-compounds on the Pt surface were larger than those for the H-compounds. This is in keeping with the experimental observations. The difference in the distance between the adsorbates and the Pt surface induced by the H/D isotope effect depends on the bonding characteristics. While the distance between D2O and the Pt surface was longer than that in the H2O case, the distance between the D atom and the Pt surface was shorter than that for the H atom. This is the first report on the geometrical differences between H and D based on a systematic analysis of water and its dissociated species.

DOI： 10.1063/5.0151660

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

We studied the stability of a system consisting of a positron (e+) and two lithium anions, [Li-; e+; Li-], using first-principles quantum Monte Carlo calculations combined with the multi-component molecular orbital method. While diatomic lithium molecular dianions Li22- are unstable, we found that its positronic complex can form a bound state with respect to the lowest energy decay into the dissociation channel Li2- and a positronium (Ps). The [Li-; e+; Li-] system has the minimum energy at the internuclear distance of ∼3 Å, which is close to the equilibrium internuclear distance of Li2-. At the minimum energy structure both an excess electron and a positron are delocalized as orbiting around the Li2- molecular anion core. A dominant feature of such a positron bonding structure is described as the Ps fraction bound to Li2-, unlike the covalent positron bonding scheme for the electronically isovalent [H-; e+; H-] complex.

DOI： 10.1063/5.0150246

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掲載種別：研究論文（学術雑誌）   出版者・発行元：Wiley  

DOI： 10.1002/adfm.202303321

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

DOI： 10.1021/acs.jpcb.2c07444

PubMed

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掲載種別：研究論文（学術雑誌）  

DOI： 10.1039/D2NR06952K

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

DOI： 10.1039/d2ra06454e

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掲載種別：研究論文（学術雑誌）   出版者・発行元：Elsevier BV  

DOI： 10.1016/j.cplett.2021.139263

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記述言語：英語   掲載種別：研究論文（学術雑誌）   出版者・発行元：American Chemical Society (ACS)  

Recently, deuterium-labeled drugs, such as deutetrabenazine, have attracted considerable attention. Consequently, understanding the reaction mechanisms of deuterium-labeled drugs is crucial, both fundamentally and for real applications. To understand the mechanisms of H- and D-transfer reactions, in this study, we used deuterated anisole as a deutetrabenazine model and computationally considered the nuclear quantum effects of protons, deuterons, and electrons. We demonstrated that geometrical differences exist in the partially and fully deuterated methoxy groups and hydrogen-bonded structures of intermediates and transition states due to the H/D isotope effect. The observed geometrical features and electronic structures are ascribable to the different nuclear quantum effects of protons and deuterons. Primary and secondary kinetic isotope effects (KIEs) were calculated for H- and D-transfer reactions from deuterated and undeuterated anisole, with the calculated primary KIEs in good agreement with the corresponding experimental data. These results reveal that the nuclear quantum effects of protons and deuterons need to be considered when analyzing the reaction mechanisms of H- and D-transfer reactions and that a theoretical approach that directly includes nuclear quantum effects is a powerful tool for the analysis of H/D isotope effects in H- and D-transfer reactions.

DOI： 10.1021/acs.jpca.1c08514

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記述言語：英語   掲載種別：研究論文（学術雑誌）   出版者・発行元：The Chemical Society of Japan  

DOI： 10.1246/cl.210760

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記述言語：英語   掲載種別：研究論文（学術雑誌）   出版者・発行元：American Chemical Society (ACS)  

DOI： 10.1021/acsomega.1c06976

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

DOI： 10.1039/d2ra02669d

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掲載種別：研究論文（学術雑誌）  

DOI： 10.1016/j.cplett.2022.139740

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

DOI： 10.1039/d2cp03813g

PubMed

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掲載種別：研究論文（学術雑誌）  

DOI： 10.1039/d2cp03788b

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

DOI： 10.1039/d1cp02047a

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記述言語：英語   掲載種別：研究論文（学術雑誌）   出版者・発行元：American Chemical Society (ACS)  

Despite the fact that the positron annihilation has been used in biomedical applications, the detailed mechanism of the positron annihilation on biological molecules remains poorly understood so far. In this work, we investigated the positron binding and positron annihilation properties for both global minimum and hydrogen-bonded structures of 20 amino acid molecules using the multicomponent molecular orbital method. By regression analysis, we confirmed that positron affinity can increase with an increase of the permanent dipole moment of the parent amino acids as reported in previous studies, while the annihilation rate linearly increases with respect to the square root of positron affinity. By the one-particle property analyses for probabilities of electron-positron contacts, we found that delocalization characteristics of both electrons and positrons play key roles to enhance the positron annihilation rate arising from both the valence electrons in σ- and π-type molecular orbitals from 2p atomic orbitals but not from the highest occupied molecular orbital electrons, particularly for comparatively weakly bound positronic amino acid systems.

DOI： 10.1021/acsomega.1c03409

PubMed

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

DOI： 10.1021/acs.langmuir.1c00727

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記述言語：英語   掲載種別：研究論文（学術雑誌）   出版者・発行元：Royal Society of Chemistry (RSC)  

We found that CS₂ obtains positron binding ability by dimerization with vibrational Feshbach resonance.

DOI： 10.1039/d1cp02808a

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掲載種別：研究論文（学術雑誌）  

DOI： 10.1021/acs.jcim.0c00740

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

DOI： 10.1007/s10762-019-00667-0

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

DOI： 10.1039/c7cp08125a

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

DOI： 10.1039/c7cp01455d

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

DOI： 10.1063/1.4976646

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

DOI： 10.1021/acs.jcim.7b00083

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

DOI： 10.1063/1.4953905

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

DOI： 10.1039/c6cp04863c

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

DOI： 10.1016/j.cplett.2015.12.069

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

DOI： 10.1063/1.4908061

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

DOI： 10.1039/c5cp00740b

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掲載種別：研究論文（国際会議プロシーディングス）   出版者・発行元：ACM Press  

DOI： 10.1145/2830168.2830170

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

DOI： 10.1016/j.cplett.2015.06.001

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

DOI： 10.1063/1.4869515

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

DOI： 10.1016/j.apcata.2013.11.016

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

DOI： 10.1063/1.4895623

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

DOI： 10.7566/JPSJ.83.054702

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

DOI： 10.1021/ja3106434

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

DOI： 10.1016/j.cplett.2011.12.059

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

DOI： 10.1039/c2fd00125j

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記述言語：英語   掲載種別：研究論文（学術雑誌）   出版者・発行元：SPRINGER  

We investigate the oxidation process of a platinum surface by using the density functional theory approach under the periodic boundary condition. This oxidation process has received much attention because it is an initial step in the dissolution of platinum catalysts in polymer electrolyte fuel cells. In this research, we determine the optimized structure of alpha -PtO2-like and beta-PtO2-like oxidized platinum surfaces, which have recently been proposed on the basis of in situ X-ray diffraction analysis, at the Kohn Sham density functional theory (KS-DFT) generalized gradient approximation (GGA) level of theory. We discuss the phase transition from the alpha-PtO2-like surface to the beta-PtO2-like surface, including the place-exchange reaction between oxygen and platinum atoms. We propose an intermediate structure in the phase transition, and show that the beta-PtO2-like structure can be formed directly from this intermediate structure.

DOI： 10.1007/s00214-011-1012-y

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記述言語：英語   掲載種別：研究論文（学術雑誌）   出版者・発行元：AMER CHEMICAL SOC  

Diamond-like carbon (DLC) has recently attracted much attention as a solid-state lubricant, because of its resistance to wear, low friction, and low abrasion. Several factors, such as the hydrogen atoms in DLC and transfer film formation are important for improving the tribological characteristics of DLC. In this paper, we discuss the low-friction mechanism of DLC by using our tight-binding quantum chemical molecular dynamics method. The method employs a DLC film sliding simulation in order to explore the effect of hydrogen atoms on the carbon-based transfer film. The formation of C-C bonds between DLC films increases friction, while surface hydrogen atoms suppress C-C bond formation, which results in the low-friction state. Moreover, the steric effect of hydrogen molecule generation was found to remove the load from the substrate, inhibiting C-C bond formation. In addition, we determined that surface hydrogen atoms play a key role in the cleavage of C-C bonds formed during sliding of DLC films.

DOI： 10.1021/jp207065n

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記述言語：英語   掲載種別：研究論文（学術雑誌）   出版者・発行元：ELSEVIER SCIENCE BV  

We have proposed the Gaussian and Fourier transform (GFT) method as an efficient calculation technique for the Hartree term under the periodic boundary condition (PBC), and discuss its analytical energy-gradient formalism in this Letter. We also discuss a Fourier transform technique to estimate the matrix element of the density functional theory (DFT) exchange correlation term. A first-principles molecular dynamics (MD) simulation of water at ambient conditions is executed using those methodologies. (C) 2011 Elsevier B. V. All rights reserved.

DOI： 10.1016/j.cplett.2010.12.089

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記述言語：英語   掲載種別：研究論文（学術雑誌）  

DOI： 10.1063/1.3675680

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記述言語：英語   掲載種別：研究論文（学術雑誌）   出版者・発行元：AMER INST PHYSICS  

The screening effect on the Hartree-Fock (HF) exchange term plays a key role in the investigation of solid-state materials by first-principles electronic structure calculations. We recently proposed a novel screened HF exchange potential, in which the inverse of the dielectric constant represents the fraction of the HF exchange term incorporated into the potential. We demonstrated that this approach can be used to reproduce the energy band structure of diamond well [T. Shimazaki and Y. Asai, J. Chem. Phys. 130, 164702 (2009)]. In the present paper, we report that the screened HF exchange method is applicable to other semiconductors such as silicon, AlP, AlAs, GaP, and GaAs. (C) 2010 American Institute of Physics. [doi:10.1063/1.3431293]

DOI： 10.1063/1.3431293

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記述言語：英語   掲載種別：研究論文（学術雑誌）   出版者・発行元：WILEY  

The validity and accuracy of various ways of drastically reducing the number of k-points in the Brillouin zone integrations Occurring in second-order many-body perturbation calculations of one-dimensional solids has been investigated. The most promising approximation can recover correlation energies of polyethylene and polyacetylene within 1% of converged values at less than a tenth of usual computational cost. The quasi-particle energy bands have also been reproduced quantitatively with the same approximation. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 2953-2959, 2009

DOI： 10.1002/qua.22176

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記述言語：英語   掲載種別：研究論文（学術雑誌）   出版者・発行元：AMER PHYSICAL SOC  

An application of second-order many-body perturbation theory to energies and energy bands of polymers is often hindered by the steep polynomial dependence of its computational cost on the number of wave vector sampling points (K) in the Brillouin zone (BZ). It is shown that a Hartree-Fock (HF) calculation with a large value of K (120 in the first BZ) followed by a second-order many-body perturbation calculation with a much smaller value (K=6) can lead to reliable, interpolated correlated energy bands and density of states of a polymer at less than 1% of the computational cost of the conventional approach. Quantitative simulations on photoelectron spectra of trans- and cis-polyacetylenes and polyethylene show that the correlated energy bands and densities of states thus obtained agree quantitatively with the observed and are significant (sometimes qualitative) improvements over the HF results. The energy bands and photoelectron spectra of polydiacetylene are predicted by this method to assist in the interpretation of future high-resolution measurements.

DOI： 10.1103/PhysRevB.80.085118

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記述言語：英語   掲載種別：研究論文（学術雑誌）   出版者・発行元：WILEY  

The conductivity of single molecules has received much attention, because achieving it is a fundamental requirement for developing molecular-scale electronics. On the other hand, electron correlation is very important to investigate various features of molecules. We report on a nonequilibrium Green's function (NEGF)-based second-order Moller-Plesset (MP2) approach to accommodate the effect of electron correlation. The NEGF-based MP2 method reduces to an ordinary MP2 method for an isolated molecule, if the molecule does not interact with semi-infinite electrodes. Moreover, we calculate the theoretical current and the conductance of benzenedithiol and fluoro-benzenedithiol molecules using this technique. (c) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 1834-1840, 2009

DOI： 10.1002/qua.21994

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記述言語：英語   掲載種別：研究論文（学術雑誌）   出版者・発行元：AMER INST PHYSICS  

A screened Hartree-Fock (HF) exchange potential with the dielectric constant was previously reported by Shimazaki and Asai [Chem. Phys. Lett. 466, 91 (2008)], in which the inverse of the dielectric constant was used to represent a fraction of the HF exchange term. In that report, the experimentally obtained value for the dielectric constant was employed. Herein, we discuss a self-consistent technique, in which the value of the dielectric constant can be automatically determined. This technique enables the energy band structure to be determined without using the experimental value. The band energy structure of diamond is calculated, a self-consistent procedure is determined to give closer bandgaps compared with the local density approximation and the generalized gradient approximation. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3119259]

DOI： 10.1063/1.3119259

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記述言語：英語   掲載種別：研究論文（学術雑誌）   出版者・発行元：AMER CHEMICAL SOC  

Unique taurine-containing Uridine derivatives, 5-taurinomethyluridine (tau m(5)U) and 5-taurinomethyl-2-thiouridine (tau m(5)s(2)U), which were discovered in mammalian mitochondrial tRNAs, exist at the first position of the anticodon. In this paper, we report the first efficient synthesis of tau m(5)U and tau m(5)s(2)U and describe their physicochemical properties. These modified ribonucleosides were synthesized by the reaction of 5-substituted uridine derivatives with a tetrabutylammonium salt of taurine that is highly reactive and well-soluble in common organic solvents. UV and H-1 NMR spectrometric studies revealed the structural properties of the taurine-containing base moieties and the Sugar conformations of these modified ribonucleosides.

DOI： 10.1021/jo802697r

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記述言語：英語   掲載種別：研究論文（学術雑誌）   出版者・発行元：AMER CHEMICAL SOC  

We developed the Gaussian and Fourier transform method for crystalline systems. In this method, the Hartree (Coulomb) term of valence electron contribution is taken into account by solving the Poisson equation based on Fourier transform technique. We compared the band structures obtained by the Hartee-Fock (HF) approximation and the density functional theory (DFT). We used three different types of density functional approximations such as the local density approximation (LDA), generalized gradient approximation (GGA), and hybrid density functional. In this paper, we confirm that our calculation technique yields similar results to previous studies.

DOI： 10.1021/ct800329m

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記述言語：英語   掲載種別：研究論文（学術雑誌）   出版者・発行元：ELSEVIER  

We investigated the screening effect on the Fock exchange and argued that the effect strongly improves the bandgap description. In this Letter, we propose a screened Fock potential, and the screened Fock exchange method yields diamond's bandgap values which are very close to the experimentally obtained values. We also compared the band structures obtained by using the Hartee-Fock (HF) approximation and the density functional theory (DFT). (C) 2008 Elsevier B.V. All rights reserved.

DOI： 10.1016/j.cplett.2008.10.012

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記述言語：英語   掲載種別：研究論文（学術雑誌）   出版者・発行元：AMER SOC BIOCHEMISTRY MOLECULAR BIOLOGY INC  

Post-transcriptional modifications at the first ( wobble) position of the tRNA anticodon participate in precise decoding of the genetic code. To decode codons that end in a purine (R) (i.e. NNR), tRNAs frequently utilize 5-methyluridine derivatives (xm(5)U) at the wobble position. However, the functional properties of the C5-substituents of xm(5)U in codon recognition remain elusive. We previously found that mitochondrial tRNAs(Leu(UUR)) with pathogenic point mutations isolated from MELAS ( mitochondrial myopathy, encephalopathy, lactic acidosis, and stroke-like episodes) patients lacked the 5-taurinomethyluridine (tau m(5)U) modification and caused a decoding defect. Here, we constructed Escherichia coli tRNAs(Leu(UUR)) with or without xm(5)U modifications at the wobble position and measured their decoding activities in an in vitro translation as well as by A-site tRNA binding. In addition, the decoding properties of tRNA(Arg) lacking mnm(5)U modification in a knock-out strain of the modifying enzyme (Delta mnmE) were examined by pulse labeling using reporter constructs with consecutive AGR codons. Our results demonstrate that the xm(5)U modification plays a critical role in decoding NNG codons by stabilizing U center dot G pairing at the wobble position. Crystal structures of an anticodon stem-loop containing tau m(5)U interacting with a UUA or UUG codon at the ribosomal A-site revealed that the m(5)U center dot G base pair does not have classical U center dot G wobble geometry. These structures provide help to explain how the tau m(5)U modification enables efficient decoding of UUG codons.

DOI： 10.1074/jbc.M800233200

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記述言語：英語   掲載種別：研究論文（学術雑誌）   出版者・発行元：AMER PHYSICAL SOC  

We have studied the lineshape of the inelastic electron tunneling spectroscopy (IETS) theoretically. In order to calculate vibronic currents including the inelastic effect, we have adopted the Keldysh Green's function method and the self-consistent Born approximation, which is applied to the electron-intramolecular-vibration couplings. The second derivative of the vibronic current taken against the bias voltage has peak and dip structures in the IETS. In this paper, we discuss intrinsic and extrinsic mechanisms which control and modify the lineshape of the IETS. The effect of the intrinsic physical parameters, i.e., the contact transfer integral between the molecule and the electrode and the energy gap between the molecular orbital energy and the Fermi level of the electrode, on the lineshape will be discussed first. Next, we will discuss an extrinsic factor, i.e., the effect of the macroscopic shape of the electrode. In order to take into account the shape effect, we use the envelope function method. Our theoretical study will be useful as a guideline to understand various lineshapes of the IETS observed in various experimental situations.

DOI： 10.1103/PhysRevB.77.115428

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記述言語：英語   掲載種別：研究論文（学術雑誌）   出版者・発行元：AMER PHYSICAL SOC  

We discuss bias voltage effects on the elastic and the inelastic currents in the tunneling region. We have derived and solved two self-consistent loops: one for electron-electron interaction within the Hartree-Fock approximation, and another for the electron-intramolecular vibration coupling within the Born approximation. The formalism is based on Keldysh Green's function theory; numerical calculations were made in terms of ab initio quantum chemistry techniques augmented with a model for the electrodes. While no remarkable voltage effect on the vibronic currents was found in the low-bias voltage region, we found significant bias voltage effect in the high-bias voltage region. The suppressive correlation between the elastic and the inelastic components of the current is reduced because of the molecular orbital energy shift in the latter region.

DOI： 10.1103/PhysRevB.77.075110

Web of Science

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記述言語：英語   掲載種別：研究論文（学術雑誌）   出版者・発行元：IOP PUBLISHING LTD  

We discuss the features of a three-terminal molecular device and the control of electric current using a gate terminal. We introduce a capacitance model to investigate the effect of the gate terminal that could reduce to a two-terminal molecule for a very small gate capacitance. Therefore, this capacitance model can be used in the framework of ordinary ab initio quantum chemical methods. We show the effect of the gate terminal analytically using a simple Huckel method. Moreover, we used our capacitance model with a nonequilibrium Green's function (NEGF)-based Hartree-Fock (HF) approach to study the gate control features of the benzenedithiolate molecule, and we show that the current through the molecule can be modulated by the gate voltage in the case of a high gate control parameter. We also discuss the molecule's response to the applied bias voltage. It is found that the molecular charging effect has a strong influence on the behavior of molecular-based electronic devices.

DOI： 10.1088/0957-4484/18/42/424012

Web of Science

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掲載種別：研究論文（学術雑誌）   出版者・発行元：AIP Publishing  

DOI： 10.1063/1.2177652

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掲載種別：研究論文（学術雑誌）   出版者・発行元：Wiley  

DOI： 10.1002/qua.20819

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掲載種別：研究論文（学術雑誌）   出版者・発行元：AIP Publishing  

DOI： 10.1063/1.2074127

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掲載種別：研究論文（学術雑誌）   出版者・発行元：American Chemical Society (ACS)  

DOI： 10.1021/jp047456d

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