-
Theoretical analysis of H/D isotope effect on the binding of a positron to acetaldehyde molecule
Reviewed
Kaito Dohi, Masanori Tachikawa, Yukiumi Kita
The European Physical Journal D
78
(
8
)
110
2024.8
-
Theoretical Analysis of Hydrogen-Bonded Structures of the Enhanced Green Fluorescent Protein with Multi-Component Density Functional Theory
Reviewed
Mio Takakuwa, Yukiumi Kita, Tomomi Shimazaki, Yusuke Kanematsu, Takayoshi Ishimoto, Motoyasu Adachi, Masanori Tachikawa
Bulletin of the Chemical Society of Japan
96
(
7
)
711
-
716
2023.7
-
Stability and bonding nature of positronic lithium molecular dianion.
International journal
Shumpei Ito, Daisuke Yoshida, Yukiumi Kita, Tomomi Shimazaki, Masanori Tachikawa
The Journal of chemical physics
158
(
20
)
2023.5
-
Theoretical investigations of positron affinities and their structure-dependent properties of carbon dioxide clusters (CO<sub>2</sub>)<sub><i>n</i></sub> (<i>n</i> = 1–5)
Miku Furushima, Makito Takagi, Daisuke Yoshida, Yukiumi Kita, Tomomi Shimazaki, Masanori Tachikawa
Physical Chemistry Chemical Physics
25
(
1
)
625
-
632
2023
-
Theoretical Study of the Isotope and Homologue Effects on Nuclear Magnetic Shielding in Water and Hydrogen Sulfide Molecules
Kiriko Ishii, Tomomi Shimazaki, Masanori Tachikawa, Yukiumi Kita
Chemistry Letters
51
(
3
)
342
-
344
2022.3
-
Development of anharmonic vibrational structure theory using backflow transformation
Kiriko Ishii, Tomomi Shimazaki, Masanori Tachikawa, Yukiumi Kita
Chemical Physics Letters
787
139263
-
139263
2022.1
-
Decomposition analysis on the excitation behaviors of thiazolothiazole (TTz)-based dyes <i>via</i> the time-dependent dielectric density functional theory approach
Takumi Naito, Yukiumi Kita, Tomomi Shimazaki, Masanori Tachikawa
RSC Advances
12
(
53
)
34685
-
34693
2022
-
A comprehensive theoretical study of positron binding and annihilation properties of hydrogen bonded binary molecular clusters
Daisuke Yoshida, Yukiumi Kita, Tomomi Shimazaki, Masanori Tachikawa
Physical Chemistry Chemical Physics
24
(
43
)
26898
-
26907
2022
-
Positron Binding and Annihilation Properties of Amino Acid Systems
Maya Ozaki, Daisuke Yoshida, Yukiumi Kita, Tomomi Shimazaki, Masanori Tachikawa
ACS Omega
6
(
44
)
29449
-
29458
2021.11
-
Theoretical investigation of the enhancement of positron affinity by the vibration and dimerization of non-polar carbon disulfide
Miku Furushima, Daisuke Yoshida, Yukiumi Kita, Tomomi Shimazaki, Masanori Tachikawa
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2021.8
-
Theoretical investigation of the enhancement of positron affinity by the vibration and dimerization of non-polar carbon disulfide
Miku Furushima, Daisuke Yoshida, Yukiumi Kita, Tomomi Shimazaki, Masanori Tachikawa
Physical Chemistry Chemical Physics
2021
-
First-principles quantum Monte Carlo studies for prediction of double minima for positronic hydrogen molecular dianion
Reviewed
International journal
Shumpei Ito, Daisuke Yoshida, Yukiumi Kita, Masanori Tachikawa
The Journal of Chemical Physics
153
(
22
)
224305
-
224305
2020.12
-
Theoretical analysis of the binding of a positron to acetaldehyde molecule
K. Dohi, M. Tachikawa, M. Tachikawa, Y. Kita
Journal of Physics: Conference Series
1412
(
22
)
2020.6
-
Theoretical analysis of the binding of a positron and pair-annihilation in fluorinated benzene molecules
Kuniaki Ono, Takayuki Oyamada, Yukiumi Kita, Masanori Tachikawa
The European Physical Journal D
74
(
5
)
2020.5
-
Hydration Effect on Positron Binding Ability of Proline: Positron Attachment Induces Proton-Transfer To Form Zwitterionic Structure
Reviewed
Kento Suzuki, Yutaro Sugiura, Toshiyuki Takayanagi, Yukiumi Kita, Masanori Tachikawa
J. Phys. Chem. A
123
(
6
)
1217
-
1224
2019
-
Positron binding to hydrocarbon molecules: Calculation using the positron- electron correlation polarization potential
Reviewed
Yutaro Sugiura, Kento Suzuki, Toshiyuki Takayanagi, Yukiumi Kita, Masanori Tachikawa
Eur. Phys. J. D
73
(
8
)
162
-
10pages
2019
-
Quantum dynamics calculation of the annihilation spectrum for positron–proline scattering
Reviewed
Yutaro Sugiura, Kento Suzuki, Shoichi Koido, Toshiyuki Takayanagi, Yukiumi Kita, Masanori Tachikawa
Comp. Theo. Chem.
1147
1
-
7
2019
-
Quantum dynamics calculations for e+ + LiH → Li+ + [H−; e+] dissociative positron attachment using a pseudopotential model
Reviewed
Kento Suzuki, Toshiyuki Takayanagi, Yukiumi Kita, Masanori Tachikawa, Takayuki Oyamada
Computational and Theoretical Chemistry
1123
135
-
141
2018.1
-
Ab initio investigations of stable geometries of the atmospheric negative ion NO3-(HNO3)2 and its monohydrate
Reviewed
Atsuko Ueda, Yukiumi Kita, Kanako Sekimoto, Masanori Tachikawa
Progress in Theoretical Chemistry and Physics
in-press
2018
-
Reduction of OH vibrational frequencies in amino acids by positron attachment
Reviewed
Yutaro Sugiura, Kento Suzuki, Toshiyuki Takayanagi, Yukiumi Kita, M. Tachikawa
J. Comput. Chem.
39
2060
-
2066
2018
-
シリーズ 陽電子が拓く物質の科学 第7回 原子・分子の陽電子束縛状態と対消滅率の第一原理計算
立川 仁典, 北 幸海, 小山田 隆行, 高柳 敏幸
原子衝突学会誌しょうとつ
15
(
6
)
113
2018
-
Quantum dynamics study on the binding of a positron to vibrationally excited states of hydrogen cyanide molecule
Reviewed
Toshiyuki Takayanagi, Kento Suzuki, Takahiko Yoshida, Yukiumi Kita, Masanori Tachikawa
CHEMICAL PHYSICS LETTERS
675
118
-
123
2017.5
-
A molecular dynamics study of the temperature effects on the gas phase crystal growth of C60 fullerene molecules
Reviewed
Kiriko ISHII, Kosuke KASHIWABA, Yukiumi KITA
Journal of Computational Chemistry, Japan
16
(
5
)
152
-
154
2017
-
Effects of vibrational anharmonicity and inter-mode couplings on the binding energy of a positron to molecules
Reviewed
Y. Kita, M. Tachikawa
14TH INTERNATIONAL WORKSHOP ON SLOW POSITRON BEAM TECHNIQUES & APPLICATIONS
791
012015
2017
-
Theoretical study of a positron-attachment to vibrational excited states for non-polar carbon disulfide molecule
Reviewed
Yu Takeda, Yukiumi Kita, Masanori Tachikawa
EUROPEAN PHYSICAL JOURNAL D
70
(
6
)
132
2016.6
-
Investigation of New Cooling Paints Based on Copolymers of N-Isopropylacrylamide with Butyl Acrylate and N,N-Dimethylacrylamide
Reviewed
Hayato Sasaki, Hisashi Honda, Rokuro Fujita, Aki Tosaka, Kanako Sekimoto, Yukiumi Kita, Hideyuki Tukada
International Research Journal of Pure & Applied Chemistry
11
(
3
)
1
-
11
2016
-
21aBA-7 Implementation of model potential in ab initio calculation of positronic compounds
Takeda Y., Oyamada T., Kita Y., Tachikawa M.
Meeting Abstracts of the Physical Society of Japan
71
711
-
711
2016
-
22aCD-5 Theoretical analysis for stable structures of atmospheric negative ion NO_3^-(HNO_3)_2 and its monohydrated cluster
Ueda A., Kita Y., Tachikawa M.
Meeting Abstracts of the Physical Society of Japan
71
799
-
799
2016
-
Electronic Structure of Carbon Nanowalls andHydrogen Adsorption
Ikuo KINOSHITA, Yukiumi KITA, Masanori TACHIKAWA, Masaru TACHIBANA
Journal of Computer Chemistry, Japan
15
(
5
)
177
-
183
2016
-
The Effect of Molecular Vibrations on the Binding of a Positron to Polyatomic Molecules
Reviewed
Yukiumi Kita, Masanori Tachikawa
RECENT PROGRESS IN QUANTUM MONTE CARLO
1234
63
-
75
2016
-
Application of Copolymers of N-Isopropylacrylamide and Vinyl Acetates for use in Cooling Materials
Reviewed
Hayato Sasaki, Hisashi Honda, Rokuro Fujita, Aki Tosaka, Kanako Sekimoto, Yukiumi Kita, Hideyuki Tukada
International Journal of Innovative Research in Technology and Science
4
(
1
)
8
-
17
2016
-
Investigation of New Cooling Paints Actuated on Hot Days without Electrical Energy and Labors
Reviewed
Meiko Kadokura, Hisashi Honda, Hayato Sasaki, Rokuro Fujita, Aki Tosaka, Kanako Sekimoto, Yukiumi Kita, Hideyuki Tukada
Asian Journal of Science and Technology
7
(
3
)
2547
-
2555
2016
-
Ferromagnetic spin coupling in the chromium dimer cation: Measurements by photodissociation spectroscopy combined with coupled-cluster calculations
Reviewed
Kazuhiro Egashira, Yurika Yamada, Yukiumi Kita, Masanori Tachikawa
JOURNAL OF CHEMICAL PHYSICS
142
(
5
)
054309
2015.2
-
A Large-scale Parallel Computation for Vibrational State Analysis Based on Quantum Monte Carlo method
Ryota Nakayama, Osamu Fujioka, Yukiumi Kita, Masanori Tachikawa
TSUBAME e-Science Journal
13
7
-
12
2015
-
Theoretical prediction of the binding of a positron to a formaldehyde molecule using a first-principles calculation
Reviewed
Yurika Yamada, Yukiumi Kita, Masanori Tachikawa
PHYSICAL REVIEW A
89
(
6
)
062711
-
(5pages)
2014.6
-
Theoretical investigation of the binding of a positron to vibrational excited states of hydrogen cyanide molecule
Reviewed
Yukiumi Kita, Masanori Tachikawa
EUROPEAN PHYSICAL JOURNAL D
68
(
5
)
116
-
(7pages)
2014.5
-
Quantum Monte Carlo and high-level ab initio molecular orbital investigation of dissociation channels of the positronic alkali-metal hydrides, [XH;e(+)] (X = Li, Na, and K)
Reviewed
Yurika Yamada, Yukiumi Kita, Masanori Tachikawa, Mike D. Towler, Richard J. Needs
EUROPEAN PHYSICAL JOURNAL D
68
(
3
)
63
-
(6pages)
2014.3
-
Erratum: Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules: Multi-component molecular orbital study for vibrational excited states (International Journal of Quantum Chemistry (2013) 113 (382-385) DOI: 10.1002/qua.24111)
Reviewed
Katsuhiko Koyanagi, Yukiumi Kita, Masanori Tachikawa
International Journal of Quantum Chemistry
114
(
3
)
237
-
238
2014.2
-
Quantum Chemical Investigation of the Doppler Broadening of Positron Annihilation Radiation Spectra in Polymers
Reviewed
Katsuhiko Koyanagi, Yukiumi Kita, Kiminori Sato, Yoshinori Kobayashi, Masanori Tachikawa
CHINESE JOURNAL OF PHYSICS
51
(
6
)
1205
-
1217
2013.12
-
Theoretical Study of the Substituent Effect on the Electronic Excited States of Chromophore in Cyan Fluorescent Proteins
Reviewed
Marina Takahashi, Jun Koseki, Yukiumi Kita, Yukio Kawashima, Masanori Tachikawa
CHINESE JOURNAL OF PHYSICS
51
(
6
)
1336
-
1350
2013.12
-
Binding of a positron to nucleic base molecules and their Pairs
Reviewed
Katsuhiko Koyanagi, Yukiumi Kita, Yasuteru Shigeta, Masanori Tachikawa
ChemPhysChem
14
(
15
)
3458
-
3462
2013.10
-
Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules: Multi-component molecular orbital study for vibrational excited states
Reviewed
Katsuhiko Koyanagi, Yukiumi Kita, Masanori Tachikawa
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
113
(
3
)
382
-
385
2013.2
-
Temperature dependence of self-assembled molecular capsules consisting of gear-shaped amphiphile molecules with molecular dynamics simulations
Reviewed
Jun Koseki, Yukiumi Kita, Shuichi Hiraoka, Umpei Nagashima, Masanori Tachikawa
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
113
(
4
)
397
-
400
2013.2
-
Gold-standard coupled-cluster study of the ground-state chromium dimer cation
Reviewed
Yurika Yamada, Kenta Hongo, Kazuhiro Egashira, Yukiumi Kita, Umpei Nagashima, Masanori Tachikawa
CHEMICAL PHYSICS LETTERS
555
84
-
86
2013.1
-
Positron-attachment to nonpolar or small dipole CXY (X, Y = O, S, and Se) molecules: vibrational enhancement of positron affinities with configuration interaction level of multi-component molecular orbital approach
Reviewed
Katsuhiko Koyanagi, Yu Takeda, Takayuki Oyamada, Yukiumi Kita, Masanori Tachikawa
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
15
(
38
)
16208
-
16213
2013
-
Theoretical analysis of the geometrical isotope effect on the hydrogen bonds in photoactive yellow protein with multi-component density functional theory
Reviewed
Yukiumi Kita, Hironari Kamikubo, Mikio Kataoka, Masanori Tachikawa
Chemical Physics
419
50
-
53
2013
-
Systematic theoretical investigation of a positron binding to amino acid molecules using the ab initio multi-component molecular orbital approach
Reviewed
K. Koyanagi, Y. Kita, M. Tachikawa
EUROPEAN PHYSICAL JOURNAL D
66
(
5
)
121
-
(7pages)
2012.5
-
Bound states of positron with simple carbonyl and aldehyde species with configuration interaction multi-component molecular orbital and local vibrational approaches
Reviewed
Masanori Tachikawa, Yukiumi Kita, Robert J. Buenker
NEW JOURNAL OF PHYSICS
14
035004
-
(10pages)
2012.3
-
Quantum Monte Carlo Study of the Binding of a Positron to Polar Molecules
Reviewed
Yukiumi Kita, Masanori Tachikawa
ADVANCES IN QUANTUM MONTE CARLO
1094
157
-
173
2012
-
Role of CH-pi interaction energy in self-assembled gear-shaped amphiphile molecules: correlated ab initio molecular orbital and density functional theory study
Reviewed
Jun Koseki, Yukiumi Kita, Shuichi Hiraoka, Umpei Nagashima, Masanori Tachikawa
THEORETICAL CHEMISTRY ACCOUNTS
130
(
4-6
)
1055
-
1059
2011.12
-
Theoretical investigations of nuclear quantum effect on molecular magnetic properties based on multi-component density functional theory
Reviewed
Yukiumi Kita, Masanori Tachikawa
COMPUTATIONAL AND THEORETICAL CHEMISTRY
975
(
1-3
)
9
-
12
2011.11
-
Ab initio quantum Monte Carlo study of the binding of a positron to alkali-metal hydrides
Reviewed
Yukiumi Kita, Ryo Maezono, Masanori Tachikawa, Mike D. Towler, Richard J. Needs
JOURNAL OF CHEMICAL PHYSICS
135
(
5
)
054108
-
(5pages)
2011.8
-
Molecular Dynamics Simulation for Irreversibility of Green Fluorescent Protein before and after Photoactivation
Reviewed
Jun Koseki, Yukiumi Kita, Masanori Tachikawa
CHEMISTRY LETTERS
40
(
5
)
476
-
477
2011.5
-
Bound states of the positron with nitrile species with a configuration interaction multi-component molecular orbital approach
Reviewed
Masanori Tachikawa, Yukiumi Kita, Robert J. Buenker
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
13
(
7
)
2701
-
2705
2011
-
Theoretical study of the reversible photoconversion mechanism in Dronpa
Reviewed
Jun Koseki, Yukiumi Kita, Umpei Nagashima, Masanori Tachikawa
PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE (ICCS)
4
251
-
260
2011
-
A Variational Monte Carlo Study of Positronic Compounds Using Inhomogeneous Backflow Transformations
Reviewed
Yukiumi Kita, Masanori Tachikawa, Neil D. Drummond, Richard J. Needs
CHEMISTRY LETTERS
39
(
11
)
1136
-
1137
2010.11
-
First-principles calculation and transmission electron microscopy observation for hydrogen adsorption on carbon nanowalls
Reviewed
Y. Kita, S. Hayashi, I. Kinoshita, M. Tachibana, M. Tachikawa, K. Kobayashi, M. Tanimura
JOURNAL OF APPLIED PHYSICS
108
(
1
)
2010.7
-
Formation of Schiff-base for photoreaction mechanism of red shift of GFP spectra
Reviewed
J.Koseki, Y.Kita, M.Tachikawa
Biophysical Chemistry
147
(
3
)
140
-
145
2010.2
-
1P082 Formation of Schiff-base for photoreaction mechanism of red shift of GFP spectra(Protein:Function,The 48th Annual Meeting of the Biophysical Society of Japan)
Koseki Jun, Kita Yukiumi, Tachikawa Masanori
Seibutsu Butsuri
50
(
2
)
S33
2010
-
Positron binding properties for F-(H2O)(n) and Cl-(H2O)(n) (n=0-3) clusters
Reviewed
Yukiumi Kita, Masanori Tachikawa
CHEMICAL PHYSICS LETTERS
482
(
4-6
)
201
-
206
2009.11
-
Nuclear quantum effects on molecular magnetic properties
Reviewed
Yukiumi Kita, Masanori Tachikawa
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
912
(
1-3
)
2
-
4
2009.10
-
Ab initio quantum Monte Carlo study of the positronic hydrogen cyanide molecule
Reviewed
Yukiumi Kita, Ryo Maezono, Masanori Tachikawa, Mike Towler, Richard J. Needs
JOURNAL OF CHEMICAL PHYSICS
131
(
13
)
134310
2009.10
-
Theoretical Analysis of Molecular Orientational Transition in Solid C60
Reviewed
Y.Kita, J.Koseki, I.Okada
Journal of Computer Chemistry, Japan
9
(
1
)
55
-
60
2009.9
-
Nuclear Quantum Effect on Molecular Magnetic Properties for Low Barrier Hydrogen-bonded Systems Based on Multicomponent Density Functional Theory
Reviewed
Yukiumi Kita, Taro Udagawa, Masanori Tachikawa
Chemistry Letters
38
(
12
)
1156
-
1157
2009
-
Study on the intermolecular interaction of C-60 and simulations on the orientational properties of C-60 in crystals
Reviewed
Yukiumi Kita, Kei Wako, Hiromitsu Goto, Takeshi Naito, Hidemi Kawai, Isamu Okada
JOURNAL OF CHEMICAL PHYSICS
125
(
3
)
34506
-
34517
2006.7
-
Multi-Component quantum Monte Carlo study on the positron-molecular compounds
Reviewed
Kita Yukiumi, Maezono Ryo, Tachikawa Masanori
RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B
7A-B
1498
-
1501
2006
-
Multi-component quantum Monte Carlo study on the positron-molecular compounds
Reviewed
Kita Yukiumi, Maezono Ryo, Tachikawa Masanori
RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B
7A-B
260
-
+
2006
-
Ab initio calculations of intermolecular interaction potentials of fullerene-fragments systems
Reviewed
Y Kita, K Wako, Okada, I, M Tachikawa
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
4
(
1
)
49
-
58
2005.3
