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Nakata, Yuto; Sasaki, Takehiko*; Thomsen, B.; Shiga, Motoyuki
Chemical Physics Letters, 845, p.141285_1 - 141285_9, 2024/06
Times Cited Count：0 Percentile：0.00(Chemistry, Physical)Using density functional theory and metadynamics simulations, we study cellobiose hydrolysis and glucose hydrogenation with silica-supported platinum and palladium catalysts in hot water, relevant to green cellulose conversion. It is found that cellobiose hydrolysis can proceed by the attack of hydrogen atoms adsorbed on metal or protons spilled over to silica forming glucose. Glucose can then be hydrogenated by hydrogen atoms adsorbed at platinum/water interface forming sorbitol. The reaction barriers of hydrolysis and hydrogenation at platinum/water interface are both lower than that at palladium/water interface, which explains the experimental finding that the platinum performs as a better catalyst than palladium.
Nagai, Yuki; Iwasaki, Yutaka*; Kitahara, Koichi*; Takagiwa, Yoshiki*; Kimura, Kaoru*; Shiga, Motoyuki
Physical Review Letters, 132(19), p.196301_1 - 196301_6, 2024/05
Times Cited Count：7 Percentile：84.42(Physics, Multidisciplinary)A quasicrystal is an ordered but non-periodic structure understood as a projection from a higher dimensional periodic structure. An anomalous increase in heat capacity at high temperatures has been discussed for over two decades as a manifestation of a hidden high dimensionality of quasicrystals. A theoretical study of the heat capacity of realistic quasicrystals or their approximants has yet to be conducted because of the huge computational complexity. To bridge this gap between experiment and theory, we show experiments and cutting-edge machine-learning molecular simulations on the same material, an Al-Pd-Ru quasicrystal, and its approximants. We show that at high temperatures, aluminum atoms diffuse with discontinuous-like jumps, and the diffusion paths of the aluminum can be understood in terms of jumps corresponding to hyperatomic fluctuations in six-dimensional space.
Linh, B. D.*; Corsi, A.*; Gillibert, A.*; Obertelli, A.*; Doornenbal, P.*; Barbieri, C.*; Duguet, T.*; G
mez-Ramos, M.*; Holt, J. D.*; Hu, B. S.*; et al.
Physical Review C, 109(3), p.034312_1 - 034312_15, 2024/03
Times Cited Count：3 Percentile：71.61(Physics, Nuclear)no abstracts in English
OKondo, Yosuke*; Achouri, N. L.*; Al Falou, H.*; Atar, L.*; Aumann, T.*; Baba, Hidetada*; Boretzky, K.*; Caesar, C.*; Calvet, D.*; Chae, H.*; et al.
Nature, 620(7976), p.965 - 970, 2023/08
Times Cited Count：32 Percentile：95.00(Multidisciplinary Sciences)no abstracts in English
Ne at the transition into the island of inversion; Detailed structure study of NeWang, H.*; Yasuda, Masahiro*; Kondo, Yosuke*; Nakamura, Takashi*; Tostevin, J. A.*; Ogata, Kazuyuki*; Otsuka, Takaharu*; Poves, A.*; Shimizu, Noritaka*; Yoshida, Kazuki; et al.
Physics Letters B, 843, p.138038_1 - 138038_9, 2023/08
Times Cited Count：5 Percentile：67.95(Astronomy & Astrophysics)Detailed 
-ray spectroscopy of the exotic neon isotope Ne has been performed using the one-neutron removal reaction from Ne. Based on an analysis of parallel momentum distributions, a level scheme with spin-parity assignments has been constructed for Ne and the negative-parity states are identified for the first time. The measured partial cross sections and momentum distributions reveal a significant intruder p-wave strength providing evidence of the breakdown of the N = 20 and N = 28 shell gaps. Only a weak, possible f-wave strength was observed to bound final states. Large-scale shell-model calculations with different effective interactions do not reproduce the large p-wave and small f-wave strength observed experimentally, indicating an ongoing challenge for a complete theoretical description of the transition into the island of inversion along the Ne isotopic chain.
Ca cast doubt on a doubly magic 
CaChen, S.*; Browne, F.*; Doornenbal, P.*; Lee, J.*; Obertelli, A.*; Tsunoda, Yusuke*; Otsuka, Takaharu*; Chazono, Yoshiki*; Hagen, G.*; Holt, J. D.*; et al.
Physics Letters B, 843, p.138025_1 - 138025_7, 2023/08
Times Cited Count：9 Percentile：84.70(Astronomy & Astrophysics)Gamma decays were observed in 
Ca and 
Ca following quasi-free one-proton knockout reactions from 
Sc. For Ca, a ray transition was measured to be 1456(12) keV, while for Ca an indication for a transition was observed at 1115(34) keV. Both transitions were tentatively assigned as the 
decays. A shell-model calculation in a wide model space with a marginally modified effective nucleon-nucleon interaction depicts excellent agreement with experiment for 
level energies, two-neutron separation energies, and reaction cross sections, corroborating the formation of a new nuclear shell above the N = 34 shell. Its constituents, the 
and 
orbitals, are almost degenerate. This degeneracy precludes the possibility for a doubly magic Ca and potentially drives the dripline of Ca isotopes to 
Ca or even beyond.
island of inversion; First study of low-lying bound excited states in 
V and 
VElekes, Z.*; Juh
sz, M. M.*; Sohler, D.*; Sieja, K.*; Yoshida, Kazuki; Ogata, Kazuyuki*; Doornenbal, P.*; Obertelli, A.*; Achouri, N. L.*; Baba, Hidetada*; et al.
Physical Review C, 106(6), p.064321_1 - 064321_10, 2022/12
Times Cited Count：3 Percentile：38.90(Physics, Nuclear)The low-lying level structure of V and V was investigated for the first time. The neutron knockout reaction and inelastic proton scattering were applied for V while the neutron knock-out reaction provided the data for V. Four and five new transitions were determined for V and V, respectively. Based on the comparison to our shell-model calculations using the Lenzi-Nowacki-Poves-Sieja (LNPS) interaction, three of the observed rays for each isotope could be placed in the level scheme and assigned to the decay of the first 11/2
and 9/2 levels. The (
,
) excitation cross sections for V were analyzed by the coupled-channels formalism assuming quadrupole plus hexadecapole deformations. Due to the role of the hexadecapole deformation, V could not be unambiguously placed on the island of inversion.
neutron orbital and the 
shell closure in 
CaEnciu, M.*; Liu, H. N.*; Obertelli, A.*; Doornenbal, P.*; Nowacki, F.*; Ogata, Kazuyuki*; Poves, A.*; Yoshida, Kazuki; Achouri, N. L.*; Baba, Hidetada*; et al.
Physical Review Letters, 129(26), p.262501_1 - 262501_7, 2022/12
Times Cited Count：19 Percentile：84.69(Physics, Multidisciplinary)The one-neutron knockout from Ca was performed at 
230 MeV/nucleon combined with prompt spectroscopy. The momentum distributions corresponding to the removal of 
and 
neutrons were measured. The cross sections are consistent with a shell closure at the neutron number , found as strong as at 
and 
in Ca isotopes from the same observables. The analysis of the momentum distributions leads to a difference of the root-mean-square radii of the neutron 
and orbitals of 0.61(23) fm, in agreement with the modified-shell-model prediction of 0.7 fm suggesting that the large root-mean-square radius of the orbital in neutron-rich Ca isotopes is responsible for the unexpected linear increase of the charge radius with the neutron number.
Ca; Spectroscopy of 
K, Ca, and 
CaKoiwai, Takuma*; Wimmer, K.*; Doornenbal, P.*; Obertelli, A.*; Barbieri, C.*; Duguet, T.*; Holt, J. D.*; Miyagi, Takayuki*; Navrtil, P.*; Ogata, Kazuyuki*; et al.
Physics Letters B, 827, p.136953_1 - 136953_7, 2022/04
Times Cited Count：8 Percentile：70.94(Astronomy & Astrophysics)no abstracts in English
Akazawa, Daisuke; Sasaki, Takehiko*; Nagasaka, Masanari*; Shiga, Motoyuki
Journal of Chemical Physics, 156(4), p.044202_1 - 044202_7, 2022/01
Times Cited Count：8 Percentile：56.61(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 
C to 60 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.
Cl isotopesLinh, B. D.*; Corsi, A.*; Gillibert, A.*; Obertelli, A.*; Doornenbal, P.*; Barbieri, C.*; Chen, S.*; Chung, L. X.*; Duguet, T.*; Gmez-Ramos, M.*; et al.
Physical Review C, 104(4), p.044331_1 - 044331_16, 2021/10
Times Cited Count：11 Percentile：74.42(Physics, Nuclear)no abstracts in English
Kondo, Tomomi; Sasaki, Takehiko*; Shiga, Motoyuki
Journal of Computational Chemistry, 42(25), p.1783 - 1791, 2021/09
Times Cited Count：5 Percentile：22.33(Chemistry, Multidisciplinary)Sugar alcohol dehydration in hot water is an important reaction that allows for environmentally friendly biomass conversion without the use of organic solvents. Here, we report a free-energy analysis by metadynamics (MTD) simulations based on ab initio and semiempirical electronic structure theory to understand the mechanism of dehydration reactions of sorbitol (SBT) in hot acidic water. It was found that the reaction proceeds via an S
2 mechanism, whereby the free energy of protonation of the hydroxyl group created as an intermediate is affected by the acidic species. The free energy barriers of the reaction pathways leading to five-membered ether products are lower than those leading to six-membered ether products.
Ca from direct reactionsBrowne, F.*; Chen, S.*; Doornenbal, P.*; Obertelli, A.*; Ogata, Kazuyuki*; Utsuno, Yutaka; Yoshida, Kazuki; Achouri, N. L.*; Baba, Hidetada*; Calvet, D.*; et al.
Physical Review Letters, 126(25), p.252501_1 - 252501_7, 2021/06
Times Cited Count：12 Percentile：66.70(Physics, Multidisciplinary)Direct proton-knockout reactions of Sc were studied at the RIKEN Radioactive Isotope Beam Factory. Populated states of Ca were investigated through -ray and invariant-mass spectroscopy. Level energies were calculated from the nuclear shell model employing a phenomenological inter-nucleon interaction. Theoretical cross sections to states were calculated from distorted-wave impulse approximation estimates multiplied by the shell model spectroscopic factors. Despite the calculations showing a significant amplitude of excited neutron configurations in the ground-state of Sc, valence proton removals populated predominantly the ground-state of Ca. This counter-intuitive result is attributed to pairing effects leading to a dominance of the ground-state spectroscopic factor. Owing to the ubiquity of the pairing interaction, this argument should be generally applicable to direct knockout reactions from odd-even to even-even nuclei.
Ar by the (,2) reactionJuhsz, M. M.*; Elekes, Z.*; Sohler, D.*; Utsuno, Yutaka; Yoshida, Kazuki; Otsuka, Takaharu*; Ogata, Kazuyuki*; Doornenbal, P.*; Obertelli, A.*; Baba, Hidetada*; et al.
Physics Letters B, 814, p.136108_1 - 136108_8, 2021/03
Times Cited Count：7 Percentile：59.83(Astronomy & Astrophysics)The nuclear structure of Ar was studied by the (,2) reaction using -ray spectroscopy for the bound and unbound states. Comparing the results to our shell-model calculations, two bound and six unbound states were established. The low cross sections populating the two bound states of Ar could be interpreted as a clear signature for the presence of significant sub-shell closures at neutron numbers 32 and 34 in argon isotopes.
Kondo, Tomomi; Sasaki, Takehiko*; Ruiz-Barragan, S.*; Ribas-Ari
o, J.*; Shiga, Motoyuki; Ruiz-Barragan, S.*
Journal of Computational Chemistry, 42(3), p.156 - 165, 2021/01
Times Cited Count：5 Percentile：22.22(Chemistry, Multidisciplinary)We propose a canonical sampling method to refine metadynamics simulations a posteriori. This approach could be useful particularly when two or more free energy barriers are to be compared among chemical reactions in different or competing conditions. The method was then applied to study the acid dependence of polyalcohol dehydration reactions in high-temperature aqueous solutions. It was found that the reaction proceeds consistently via an S2 mechanism, whereby the free energy of protonation of the hydroxyl group created as an intermediate is affected significantly by the acidic species.
= 32 shell closure below calcium; Low-lying structure of 
ArCort
s, M. L.*; Rodriguez, W.*; Doornenbal, P.*; Obertelli, A.*; Holt, J. D.*; Menndez, J.*; Ogata, Kazuyuki*; Schwenk, A.*; Shimizu, Noritaka*; Simonis, J.*; et al.
Physical Review C, 102(6), p.064320_1 - 064320_9, 2020/12
Times Cited Count：14 Percentile：75.98(Physics, Nuclear)Low-lying excited states in the = 32 isotope Ar were investigated by in-beam -ray spectroscopy following proton- and neutron-knockout, multinucleon removal, and proton inelastic scattering at the RIKEN Radioactive Isotope Beam Factory. The energies of the two previously reported transitions have been confirmed, and five additional states are presented for the first time, including a candidate for a 3 state. The level scheme built using coincidences was compared to shell-model calculations in the 
model space and to 
predictions based on chiral two- and three-nucleon interactions. Theoretical proton- and neutron-knockout cross sections suggest that two of the new transitions correspond to 2
states, while the previously proposed 4
state could also correspond to a 2 state.
Xe ions on proton, deuteron, and carbon targetsSun, X. H.*; Wang, H.*; Otsu, Hideaki*; Sakurai, Hiroyoshi*; Ahn, D. S.*; Aikawa, Masayuki*; Fukuda, Naoki*; Isobe, Tadaaki*; Kawakami, Shunsuke*; Koyama, Shumpei*; et al.
Physical Review C, 101(6), p.064623_1 - 064623_12, 2020/06
Times Cited Count：7 Percentile：52.66(Physics, Nuclear)The spallation and fragmentation reactions of Xe induced by proton, deuteron and carbon at 168 MeV/nucleon were studied at RIKEN Radioactive Isotope Beam Factory via the inverse kinematics technique. The cross sections of the lighter products are larger in the carbon-induced reactions due to the higher total kinetic energy of carbon. The energy dependence was investigated by comparing the newly obtained data with previous results obtained at higher reaction energies. The experimental data were compared with the results of SPACS, EPAX, PHITS and DEURACS calculations. These data serve as benchmarks for the model calculations.
CoLokotko, T.*; Leblond, S.*; Lee, J.*; Doornenbal, P.*; Obertelli, A.*; Poves, A.*; Nowacki, F.*; Ogata, Kazuyuki*; Yoshida, Kazuki; Authelet, G.*; et al.
Physical Review C, 101(3), p.034314_1 - 034314_7, 2020/03
Times Cited Count：12 Percentile：71.08(Physics, Nuclear)The structures of the neutron-rich Co isotopes were investigated via (
) knockout reactions at the Radioactive Isotope Beam Factory, RIKEN. Level schemes were reconstructed using the 
coincidence technique, with tentative spin-parity assignments based on the measured inclusive and exclusive cross sections. Comparison with shell-model calculations suggests coexistence of spherical and deformed shapes at low excitation energies in the Co isotopes.
= 40 isotones towards Ca; First spectroscopy of 
TiCorts, M. L.*; Rodriguez, W.*; Doornenbal, P.*; Obertelli, A.*; Holt, J. D.*; Lenzi, S. M.*; Menndez, J.*; Nowacki, F.*; Ogata, Kazuyuki*; Poves, A.*; et al.
Physics Letters B, 800, p.135071_1 - 135071_7, 2020/01
Times Cited Count：40 Percentile：95.72(Astronomy & Astrophysics)Excited states in the = 40 isotone Ti were populated via the 
V(,
)Ti reaction at 200 MeV/nucleon at the Radioactive Isotope Beam Factory and studied using -ray spectroscopy. The energies of the 
and 
transitions, observed here for the first time, indicate a deformed Ti ground state. These energies are increased compared to the neighboring 
Cr and 
Fe isotones, suggesting a small decrease of quadrupole collectivity. The present measurement is well reproduced by large-scale shell-model calculations based on effective interactions, while ab initio and beyond mean-field calculations do not yet reproduce our findings.
Ca corroborates arising 
neutron magic numberChen, S.*; Lee, J.*; Doornenbal, P.*; Obertelli, A.*; Barbieri, C.*; Chazono, Yoshiki*; Navrtil, P.*; Ogata, Kazuyuki*; Otsuka, Takaharu*; Raimondi, F.*; et al.
Physical Review Letters, 123(14), p.142501_1 - 142501_7, 2019/10
Times Cited Count：62 Percentile：92.52(Physics, Multidisciplinary)no abstracts in English
