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Journal Articles

Nature of the physicochemical process in water photolysis uncovered by a computer simulation

Kai, Takeshi; Toigawa, Tomohiro; Ukai, Masatoshi*; Fujii, Kentaro*; Watanabe, Ritsuko*; Yokoya, Akinari*

Journal of Chemical Physics, 158(16), p.164103_1 - 164103_8, 2023/04

New insight into water radiolysis and photolysis is indispensable in the dramatic progress of sciences and technologies in various research areas. In the radiation field, reactive hydrated electrons are considerably produced along radiation tracks. Although the formation results from a transient dynamic correlation between ejected electrons and water, the individual mechanisms of electron thermalization, delocalization, and polarization are unknown. Using a dynamic Monte Carlo code, we show herein that the ejected electrons are immediately delocalized by molecular excitations in parallel with phonon polarization and gradually thermalized by momentum transfer with an orientation polarization in a simultaneous manner. Our results show that these mechanisms heavily depend on the intermolecular vibration and rotation modes peculiar to water. We expect our approach to be a powerful technique for connecting physical and chemical processes in various solvents.

Journal Articles

Roles of excess minority carrier recombination and chemisorbed O$$_{2}$$ species at SiO$$_{2}$$/Si interfaces in Si dry oxidation; Comparison between p-Si(001) and n-Si(001) surfaces

Tsuda, Yasutaka; Yoshigoe, Akitaka; Ogawa, Shuichi*; Sakamoto, Tetsuya*; Yamamoto, Yoshiki*; Yamamoto, Yukio*; Takakuwa, Yuji*

Journal of Chemical Physics, 157(23), p.234705_1 - 234705_21, 2022/12

 Times Cited Count:0 Percentile:0.01(Chemistry, Physical)

Journal Articles

X-ray absorption spectra of aqueous cellobiose; Experiment and theory

Akazawa, Daisuke; Sasaki, Takehiko*; Nagasaka, Masanari*; Shiga, Motoyuki

Journal of Chemical Physics, 156(4), p.044202_1 - 044202_7, 2022/01

 Times Cited Count:2 Percentile:56.66(Chemistry, Physical)

The hydration structure of cellulose is very important for understanding the hydrolysis of cellulose at the molecular level. In this paper, we report a joint experimental and theoretical study on the X-ray absorption spectroscopy (XAS) of aqueous cellobiose, a disaccharide unit of cellulose. In the experimental part, high resolution measurements of the carbon K-edge XAS spectra were performed. It was found that the peak heights in the spectrum change considerably over the temperature range of 25 $$^{circ}$$C to 60 $$^{circ}$$C, which is a reflection of the number of hydrogen bonds between cellobiose and water. We suggest that this spectral change could be useful information for identifying the hydration of cellulose in various environments.

Journal Articles

${it Ab initio}$ study of nuclear quantum effects on sub- and supercritical water

Thomsen, B.; Shiga, Motoyuki

Journal of Chemical Physics, 155(19), p.194107_1 - 194107_11, 2021/11

 Times Cited Count:6 Percentile:63.35(Chemistry, Physical)

Journal Articles

Self-learning hybrid Monte Carlo method for isothermal-isobaric ensemble; Application to liquid silica

Kobayashi, Keita; Nagai, Yuki; Itakura, Mitsuhiro; Shiga, Motoyuki

Journal of Chemical Physics, 155(3), p.034106_1 - 034106_9, 2021/07

 Times Cited Count:4 Percentile:47.05(Chemistry, Physical)

no abstracts in English

Journal Articles

Nuclear quantum effects on autoionization of water isotopologs studied by ${it ab initio}$ path integral molecular dynamics

Thomsen, B.; Shiga, Motoyuki

Journal of Chemical Physics, 154(8), p.084117_1 - 084117_10, 2021/02

 Times Cited Count:6 Percentile:63.35(Chemistry, Physical)

In this study we investigate the nuclear quantum effects on the acidity constant of liquid water isotopologues at the ambient condition by ${it ab initio}$ path integral molecular dynamics simulations. This technique not only reproduces the acidity constants of liquid D$$_{2}$$O experimentally measured but also allows for a theoretical prediction of the acidity constants of liquid T$$_{2}$$O, aqueous HDO and HTO, which are unknown due to its scarcity. The results indicate that the nuclear quantum effects play an indispensable role in the absolute determination of acidity constants.

Journal Articles

Quantum-mechanical hydration plays critical role in the stability of firefly oxyluciferin isomers; State-of-the-art calculations of the excited states

Noguchi, Yoshifumi*; Hiyama, Miyabi*; Shiga, Motoyuki; Akiyama, Hidefumi*; Sugino, Osamu*

Journal of Chemical Physics, 153(20), p.201103_1 - 201103_6, 2020/11

 Times Cited Count:2 Percentile:13.77(Chemistry, Physical)

Stabilizing mechanisms of three isomers of the aqueous oxyluciferin in the first excited state were investigated using first-principles molecular dynamics simulations. Only the phenolate-keto isomer became attracted to the water molecules in its excited state and was stabilized by increasing the number of hydrogen bonds with nearby water molecules. The most stable isomer in the excited state was the phenolate-keto, and the phenolate-enol and phenol-enolate isomers were higher in energy by 0.38 eV and 0.57 eV, respectively, than the phenolate-keto. This was in contrast to the case of ground state in which the phenolate-enol was the most stable isomer.

Journal Articles

Structure refinement of black phosphorus under high pressure

Akahama, Yuichi*; Miyakawa, Masashi*; Taniguchi, Takashi*; Sano, Asami; Machida, Shinichi*; Hattori, Takanori

Journal of Chemical Physics, 153(1), p.014704_1 - 014704_5, 2020/07

 Times Cited Count:7 Percentile:52.07(Chemistry, Physical)

The structure refinement of black phosphorus was performed at pressures of up to 3.2 GPa at room temperature by powder neutron diffraction techniques. The bond lengths and bond angles between the phosphorus atoms at pressures were precisely determined and confirmed to be consistent with those of the previous single crystal X-ray analysis [Brown and Randqvist, Acta Cryst. 19, 684 (1965)]. Although lattice parameters exhibited an anisotropic compressibility, the covalent P1-P2 and P1-P3 bond lengths were almost independent of pressure and only the P3-P1-P2 bond angle was reduced significantly. On the basis of our results, the significant discrepancy in the bond length reported by Cartz et al. [J. Chem. Phys. 71, 1718 (1979)] has been solved. Our structural data will contribute to the elucidation of the Dirac semimetal state of black phosphorus under high pressure.

Journal Articles

Terahertz and mid-infrared spectroscopy of matrix-isolated clusters and matrix-sublimation ice of D$$_2$$O

Yamakawa, Koichiro; Nasu, Hirokazu*; Suzuki, Natsumi*; Shimizu, Genki*; Arakawa, Ichiro*

Journal of Chemical Physics, 152(17), p.174310_1 - 174310_13, 2020/05

 Times Cited Count:2 Percentile:0.01(Chemistry, Physical)

We have established an apparatus for terahertz and mid-infrared spectroscopy in an ultrahigh vacuum and have measured absorption spectra of D$$_2$$O clusters trapped in solid Ar. To assign terahertz absorption peaks due to the D$$_2$$O dimer, trimer, and tetramer, the dependence of the spectrum on the annealing temperature and D$$_2$$O dilution was analyzed. The assignment was also examined by ab initio calculations with use of the ONIOM method, where flexibility of surrounding Ar atoms was systematically incorporated. We identified all of the intermolecular fundamentals of the dimer and those with significant intensities of the trimer and tetramer, whose structural symmetries were revealed to be broken down. After isolating the D$$_2$$O clusters in solid Ar, we sublimated only Ar atoms to leave behind matrix-sublimation ice, which was found to be amorphous- or crystal-like depending on the formation conditions: the dilution and sublimation-temperature. Since the crystallinity got higher with raising the dilution and sublimation-temperature, the diffusion of the D$$_2$$O monomer on the surface of sublimating solid Ar was found to be crucial to the crystallization of the sublimation ice.

Journal Articles

Changes in electronic structure of carbon supports for Pt catalysts induced by vacancy formation due to Ar$$^{+}$$ irradiation

Okazaki, Hiroyuki*; Kakitani, Kenta*; Kimata, Tetsuya*; Idesaki, Akira*; Koshikawa, Hiroshi*; Matsumura, Daiju; Yamamoto, Shunya*; Yamaki, Tetsuya*

Journal of Chemical Physics, 152(12), p.124708_1 - 124708_5, 2020/03

 Times Cited Count:2 Percentile:13.77(Chemistry, Physical)

Journal Articles

Thermal behavior, structure, dynamic properties of aqueous glycine solutions confined in mesoporous silica MCM-41 investigated by X-ray diffraction and quasi-elastic neutron scattering

Yoshida, Koji*; Inoue, Takuya*; Torigoe, Motokatsu*; Yamada, Takeshi*; Shibata, Kaoru; Yamaguchi, Toshio*

Journal of Chemical Physics, 149(12), p.124502_1 - 124502_10, 2018/09

 Times Cited Count:3 Percentile:13.95(Chemistry, Physical)

Differential scanning calorimetry, X-ray diffraction, and quasi-elastic neutron scattering (QENS) measurements of aqueous glycine solutions confined in mesoporous silica (MCM-41) were performed at different glycine concentrations, pH, and loading ratio (= mass of glycine solution / mass of dry MCM-41) in the temperature range from 305 to 180 K to discuss the confinement effect on the thermal behavior, the structure, and the dynamic properties of the solutions.

Journal Articles

Neutron scattering studies on short- and long-range layer structures and related dynamics in imidazolium-based ionic liquids

Nemoto, Fumiya*; Kofu, Maiko; Nagao, Michihiro*; Oishi, Kazuki*; Takata, Shinichi; Suzuki, Junichi*; Yamada, Takeshi*; Shibata, Kaoru; Ueki, Takeshi*; Kitazawa, Yuzo*; et al.

Journal of Chemical Physics, 149(5), p.054502_1 - 054502_11, 2018/08

 Times Cited Count:18 Percentile:72.98(Chemistry, Physical)

Journal Articles

Nuclear quantum effects of light and heavy water studied by all-electron first principles path integral simulations

Machida, Masahiko; Kato, Koichiro*; Shiga, Motoyuki

Journal of Chemical Physics, 148(10), p.102324_1 - 102324_11, 2018/03


 Times Cited Count:17 Percentile:71.1(Chemistry, Physical)

The isotopologs of liquid water, H$$_{2}$$O, D$$_{2}$$O, and T$$_{2}$$O, are studied systematically by first principles PIMD simulations, in which the whole entity of the electrons and nuclei are treated quantum mechanically. The simulation results are in reasonable agreement with available experimental data on isotope effects, in particular, on the peak shift in the radial distributions of H$$_{2}$$O and D$$_{2}$$O and the shift in the evaporation energies. It is found that, due to differences in nuclear quantum effects, the H atoms in the OH bonds more easily access the dissociative region up to the hydrogen bond center than the D (T) atoms in the OD (OT) bonds. The accuracy and limitation in the use of the current density-functional-theory-based first principles PIMD simulations are also discussed. It is argued that the inclusion of the dispersion correction or relevant improvements in the density functionals are required for the quantitative estimation of isotope effects.

Journal Articles

Behavior of intermolecular interactions in $$alpha$$-glycine under high pressure

Shinozaki, Ayako*; Komatsu, Kazuki*; Kagi, Hiroyuki*; Fujimoto, Chikako*; Machida, Shinichi*; Sano, Asami; Hattori, Takanori

Journal of Chemical Physics, 148(4), p.044507_1 - 044507_8, 2017/01

 Times Cited Count:9 Percentile:41.43(Chemistry, Physical)

Pressure-response on the crystal structure of deuterated $$alpha$$-glycine was investigated at room temperature, using powder and single-crystal X-ray diffraction, and powder neutron diffraction measurements under high pressure. No phase change was observed up to 8.7 GPa, although anisotropy of the lattice compressibility was found. Neutron diffraction measurements indicated the distance of the intermolecular D$$cdots$$O bond along with the $$c$$-axis increase with compression up to 6.4 GPa. The distance of another D$$cdots$$O bond along with the $$a$$-axis decreased with increasing pressure, and became the shortest intermolecular hydrogen bond above 3 GPa. In contrast, the lengths of the bifurcated N-D$$cdots$$O and C-D$$cdots$$O hydrogen bonds, which are formed between the layers of the $$alpha$$-glycine molecules along the $$b$$-axis, decreased significantly with increasing pressure. The decrease of the intermolecular distances resulted in the largest compressibility of the $$b$$-axis, compared to the other two axes. Hirshfeld analysis suggested that the reduction of the void region size, rather than shrinkage of the strong N-D$$cdots$$O hydrogen bonds, occurred with compression.

Journal Articles

Enhancement of SiO$$_{2}$$/Si(001) interfacial oxidation induced by thermal strain during rapid thermal oxidation

Ogawa, Shuichi*; Tang, J.*; Yoshigoe, Akitaka; Ishizuka, Shinji*; Takakuwa, Yuji*

Journal of Chemical Physics, 145(11), p.114701_1 - 114701_7, 2016/09

 Times Cited Count:4 Percentile:15.71(Chemistry, Physical)

Enhancement of SiO$$_{2}$$/Si(001) interfacial oxidation induced by thermal strain during rapid thermal oxidation was revealed by real time photoelectron spectroscopy using high intensity and high energy-resolution synchrotron radiation. This experimental result indicates the usefulness of the unified Si oxidation reaction model mediated by point defect generation.

Journal Articles

The Structure of molten CuCl; Reverse Monte Carlo modeling with high-energy X-ray diffraction data and molecular dynamics of a polarizable ion model

Alcaraz, O.*; Trull$`a$s, J.*; Tahara, Shuta*; Kawakita, Yukinobu; Takeda, Shinichi*

Journal of Chemical Physics, 145(9), p.094503_1 - 094503_7, 2016/09

 Times Cited Count:3 Percentile:11.1(Chemistry, Physical)

Journal Articles

Role of van der Waals corrections in first principles simulations of alkali metal ions in aqueous solutions

Ikeda, Takashi; Boero, M.*

Journal of Chemical Physics, 143(19), p.194510_1 - 194510_7, 2015/11

 Times Cited Count:26 Percentile:75.11(Chemistry, Physical)

By resorting to a novel implementation of the first-principles-based van der Waals correction based on maximally localized Wannier functions, we inspect its performance and assess its reliability for aqueous solutions of alkali metal ions. We find that van der Waals interactions, when added to the widely used revPBE gradient corrected functional, influence substantially both structural and dynamical properties of water molecules, with particular emphasis on the hydration shell of the alkali cations. These effects are more evident for strong structure-making and -breaking cationic species. Moreover, self-diffusion coefficients and reorientation correlation times of solvating water molecules change systematically, showing a trend in better agreement with experiments with respect to simulations neglecting the long-range dispersion contributions.

Journal Articles

A Hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids; Multi-center molecular Ornstein-Zernike self-consistent field approach

Kido, Kentaro; Kasahara, Kento*; Yokogawa, Daisuke*; Sato, Hirofumi*

Journal of Chemical Physics, 143(1), p.014103_1 - 014103_9, 2015/07

 Times Cited Count:3 Percentile:11.4(Chemistry, Physical)

Journal Articles

Distinct dissociation kinetics between ion pairs; Solvent-coordinate free-energy landscape analysis

Yonetani, Yoshiteru

Journal of Chemical Physics, 143(4), p.044506_1 - 044506_9, 2015/07

 Times Cited Count:15 Percentile:55.57(Chemistry, Physical)

Journal Articles

Nitrogen K-edge X-ray absorption near edge structure of pyrimidine-containing nucleotides in aqueous solution

Shimada, Hiroyuki*; Minami, Hirotake*; Okuizumi, Naoto*; Sakuma, Ichiro*; Ukai, Masatoshi*; Fujii, Kentaro; Yokoya, Akinari; Fukuda, Yoshihiro*; Saito, Yuji

Journal of Chemical Physics, 142(17), p.175102_1 - 175102_9, 2015/05


 Times Cited Count:10 Percentile:40.18(Chemistry, Physical)

179 (Records 1-20 displayed on this page)