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1

Theoretical investigation of the binding of a positron to vibrational excited states of hydrogen cyanide molecule

Kita, Yukiumi, Tachikawa, Masanori

Journal:

The European Physical Journal D / Atomic, Molecular, Optical and Plasma Physics

Year:

2014

Language:

english

File:

PDF, 591 KB

english, 2014

2

Theoretical investigations of nuclear quantum effect on molecular magnetic properties based on multi-component density functional theory

Yukiumi Kita, Masanori Tachikawa

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 315 KB

english, 2011

3

Ferromagnetic spin coupling in the chromium dimer cation: Measurements by photodissociation spectroscopy combined with coupled-cluster calculations

Egashira, Kazuhiro, Yamada, Yurika, Kita, Yukiumi, Tachikawa, Masanori

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 318 KB

english, 2015

4

Molecular Dynamics Simulation for Irreversibility of Green Fluorescent Protein before and after Photoactivation

Koseki, Jun, Kita, Yukiumi, Tachikawa, Masanori

Journal:

Chemistry Letters

Year:

2011

Language:

english

File:

PDF, 721 KB

english, 2011

5

Quantum dynamics study on the binding of a positron to vibrationally excited states of hydrogen cyanide molecule

Takayanagi, Toshiyuki, Suzuki, Kento, Yoshida, Takahiko, Kita, Yukiumi, Tachikawa, Masanori

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 788 KB

english, 2017

6

Role of CH–π interaction energy in self-assembled gear-shaped amphiphile molecules: correlated ab initio molecular orbital and density functional theory study

Jun Koseki, Yukiumi Kita, Shuichi Hiraoka, Umpei Nagashima, Masanori Tachikawa

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2011

Language:

english

File:

PDF, 354 KB

english, 2011

7

Ab initio quantum Monte Carlo study of the binding of a positron to alkali-metal hydrides

Kita, Yukiumi, Maezono, Ryo, Tachikawa, Masanori, Towler, Mike D., Needs, Richard J.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 611 KB

english, 2011

8

Binding of a Positron to Nucleic Base Molecules and Their Pairs

Koyanagi, Katsuhiko, Kita, Yukiumi, Shigeta, Yasuteru, Tachikawa, Masanori

Journal:

Year:

2013

Language:

english

File:

PDF, 1.11 MB

english, 2013

9

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

Koyanagi, Katsuhiko, Takeda, Yu, Oyamada, Takayuki, Kita, Yukiumi, Tachikawa, Masanori

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 897 KB

english, 2013

10

Bound states of the positron with nitrile species with a configuration interaction multi-component molecular orbital approach

Tachikawa, Masanori, Kita, Yukiumi, Buenker, Robert J.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.20 MB

english, 2011

11

Positron binding properties for F−(H2O)n and Cl−(H2O)n (n = 0–3) clusters

Yukiumi Kita, Masanori Tachikawa

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 687 KB

english, 2009

12

Theoretical study of a positron-attachment to vibrational excited states for non-polar carbon disulfide molecule

Takeda, Yu, Kita, Yukiumi, Tachikawa, Masanori

Journal:

The European Physical Journal D / Atomic, Molecular, Optical and Plasma Physics

Year:

2016

Language:

english

File:

PDF, 326 KB

english, 2016

13

Electronic Structure of Carbon Nanowalls andHydrogen Adsorption

KINOSHITA, Ikuo, KITA, Yukiumi, TACHIKAWA, Masanori, TACHIBANA, Masaru

Journal:

Journal of Computer Chemistry Japan

Year:

2016

File:

PDF, 1.71 MB

2016

14

Theoretical analysis of the binding of a positron and pair-annihilation in fluorinated benzene molecules

Ono, Kuniaki, Oyamada, Takayuki, Kita, Yukiumi, Tachikawa, Masanori

Journal:

The European Physical Journal D / Atomic, Molecular, Optical and Plasma Physics

Year:

2020

File:

PDF, 2.34 MB

2020

15

Ab initio quantum Monte Carlo study of the positronic hydrogen cyanide molecule

Kita, Yukiumi, Maezono, Ryo, Tachikawa, Masanori, Towler, Mike, Needs, Richard J.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 606 KB

english, 2009

16

Quantum dynamics calculation of the annihilation spectrum for positron–proline scattering

Sugiura, Yutaro, Suzuki, Kento, Koido, Shoichi, Takayanagi, Toshiyuki, Kita, Yukiumi, Tachikawa, Masanori

Journal:

Computational and Theoretical Chemistry

Year:

2019

Language:

english

File:

PDF, 1.87 MB

english, 2019

17

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)

Yamada, Yurika, Kita, Yukiumi, Tachikawa, Masanori, Towler, Mike D., Needs, Richard J.

Journal:

The European Physical Journal D / Atomic, Molecular, Optical and Plasma Physics

Year:

2014

Language:

english

File:

PDF, 173 KB

english, 2014

18

Bound states of positron with simple carbonyl and aldehyde species with configuration interaction multi-component molecular orbital and local vibrational approaches

Tachikawa, Masanori, Kita, Yukiumi, Buenker, Robert J

Journal:

New Journal of Physics

Year:

2012

Language:

english

File:

PDF, 743 KB

english, 2012

19

Temperature dependence of self-assembled molecular capsules consisting of gear-shaped amphiphile molecules with molecular dynamics simulations

Jun Koseki, Yukiumi Kita, Shuichi Hiraoka, Umpei Nagashima, Masanori Tachikawa

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 1008 KB

english, 2012

20

Corrigendum: Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules: Multi-component molecular orbital study for vibrational excited states

Koyanagi, Katsuhiko, Kita, Yukiumi, Tachikawa, Masanori

Journal:

International Journal of Quantum Chemistry

Year:

2014

Language:

english

File:

PDF, 214 KB

english, 2014

21

Hydration Effect on Positron Binding Ability of Proline: Positron Attachment Induces Proton-Transfer to Form Zwitterionic Structure

Suzuki, Kento, Sugiura, Yutaro, Takayanagi, Toshiyuki, Kita, Yukiumi, Tachikawa, Masanori

Journal:

Journal of Physical Chemistry A

Year:

2019

Language:

english

File:

PDF, 1.35 MB

english, 2019

22

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

Journal:

Seibutsu Butsuri

Year:

2010

Language:

english

File:

PDF, 234 KB

english, 2010

23

Theoretical study of the reversible photoconversion mechanism in Dronpa

Jun Koseki, Yukiumi Kita, Umpei Nagashima, Masanori Tachikawa

Journal:

Procedia Computer Science

Year:

2011

Language:

english

File:

PDF, 1012 KB

english, 2011

24

Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules: Multi-component molecular orbital study for vibrational excited states

Katsuhiko Koyanagi, Yukiumi Kita, Masanori Tachikawa

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 1.00 MB

english, 2012

25

Electronic Structure of Carbon Nanowalls andHydrogen Adsorption

KINOSHITA, Ikuo, KITA, Yukiumi, TACHIKAWA, Masanori, TACHIBANA, Masaru

Journal:

Journal of Computer Chemistry Japan

Year:

2016

File:

PDF, 1.71 MB

2016

26

Formation of Schiff-base for photoreaction mechanism of red shift of GFP spectra

Jun Koseki, Yukiumi Kita, Masanori Tachikawa

Journal:

Biophysical Chemistry

Year:

2010

Language:

english

File:

PDF, 926 KB

english, 2010

27

Study on the intermolecular interaction of C[sub 60] and simulations on the orientational properties of C[sub 60] in crystals

Kita, Yukiumi, Wako, Kei, Goto, Hiromitsu, Naito, Takeshi, Kawai, Hidemi, Okada, Isamu

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 1.27 MB

english, 2006

28

Reduction of OH vibrational frequencies in amino acids by positron attachment

Sugiura, Yutaro, Suzuki, Kento, Takayanagi, Toshiyuki, Kita, Yukiumi, Tachikawa, Masanori

Journal:

Journal of Computational Chemistry

Year:

2018

Language:

english

File:

PDF, 1.13 MB

english, 2018

29

Nuclear Quantum Effect on Molecular Magnetic Properties for Low Barrier Hydrogen-bonded Systems Based on Multicomponent Density Functional Theory

Kita, Yukiumi, Udagawa, Taro, Tachikawa, Masanori

Journal:

Chemistry Letters

Year:

2009

Language:

english

File:

PDF, 317 KB

english, 2009

30

Gold-standard coupled-cluster study of the ground-state chromium dimer cation

Yamada, Yurika, Hongo, Kenta, Egashira, Kazuhiro, Kita, Yukiumi, Nagashima, Umpei, Tachikawa, Masanori

Journal:

Chemical Physics Letters

Year:

2013

Language:

english

File:

PDF, 205 KB

english, 2013

31

Quantum dynamics calculations for e +  + LiH → Li +  + [H − ;  e + ] dissociative positron attachment using a pseudopotential model

Suzuki, Kento, Takayanagi, Toshiyuki, Kita, Yukiumi, Tachikawa, Masanori, Oyamada, Takayuki

Journal:

Computational and Theoretical Chemistry

Year:

2018

Language:

english

File:

PDF, 934 KB

english, 2018

32

Positron binding to hydrocarbon molecules: calculation using the positron–electron correlation polarization potential

Sugiura, Yutaro, Takayanagi, Toshiyuki, Kita, Yukiumi, Tachikawa, Masanori

Journal:

The European Physical Journal D / Atomic, Molecular, Optical and Plasma Physics

Year:

2019

Language:

english

File:

PDF, 1.38 MB

english, 2019

33

Nuclear quantum effects on molecular magnetic properties

Yukiumi Kita, Masanori Tachikawa

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 236 KB

english, 2009

34

AB INITIO CALCULATIONS OF INTERMOLECULAR INTERACTION POTENTIALS OF FULLERENE-FRAGMENTS SYSTEMS

KITA, YUKIUMI, WAKO, KEI, OKADA, ISAMU, TACHIKAWA, MASANORI

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2005

Language:

english

File:

PDF, 412 KB

english, 2005

35

Theoretical analysis of the geometrical isotope effect on the hydrogen bonds in photoactive yellow protein with multi-component density functional theory

Kita, Yukiumi, Kamikubo, Hironari, Kataoka, Mikio, Tachikawa, Masanori

Journal:

Chemical Physics

Year:

2013

Language:

english

File:

PDF, 530 KB

english, 2013

36

Theoretical prediction of the binding of a positron to a formaldehyde molecule using a first-principles calculation

Yamada, Yurika, Kita, Yukiumi, Tachikawa, Masanori

Journal:

Physical Review A

Year:

2014

Language:

english

File:

PDF, 154 KB

english, 2014

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