分子科学会   幹事・編集委員長  

2016.9 - 2020.8   

Applicability of multicomponent quantum mechanical calculations for H/D isotope effects in electronic absorption spectra

Mana Inoue, Takayoshi Ishimoto, David S Rivera Rocabado, Taro Udagawa, Masanori Tachikawa, Masaaki Baba, Yusuke Kanematsu

Chemistry Letters   54 ( 2 )   2025.2

Development of Hessian calculation using the combined plane wave and localized basis sets method and its application to adsorption of a water molecule on Pt(111) surface

Hiroki Sakagami, Makito Takagi, Takayoshi Ishimoto, Tomomi Shimazaki, Masanori Tachikawa

Molecular Catalysis   572   114791 - 114791   2025.2

Comprehensive Analysis of Deuterium Isotope Effects on Ionic H3O+…π Interactions Using Multi‐Component Quantum Mechanics Methods International journal

Taro Udagawa, Yusuke Kanematsu, Takayoshi Ishimoto, Masanori Tachikawa

Journal of Computational Chemistry   46 ( 1 )   e70000   2025.1

Metal single-atom interaction with graphitic C3N4 surface based on density functional theory calculations and linear regression analysis

Adie Tri Hanindriyo, Makito Takagi, Yuto Tanaka, Tokuhisa Kawawaki, Yuichi Negishi, Tomomi Shimazaki, Masanori Tachikawa

Chemical Physics   112478 - 112478   2025.1

Theoretical analysis of the reaction mechanism of D2 gas generation using a Pd/C catalyst

Hikaru Tanaka, Takashi Ikawa, Hironao Sajiki, Masanori Tachikawa, Taro Udagawa

Catalysis Science & Technology   2025

Inclusion of Gold Ion in Tiara-Like Nickel Hexanuclear Nanoclusters

Kana Takemae, Shiho Tomihari, Takumi Naitou, Makito Takagi, Tomomi Shimazaki, Tokuhisa Kawawaki, Masanori Tachikawa, Yuichi Negishi

Nanoscale   2025

Theoretical and machine learning models for reaction-barrier predictions: acrylate and methacrylate radical reactions

Makito Takagi, Tomomi Shimazaki, Osamu Kobayashi, Takayoshi Ishimoto, Masanori Tachikawa

Physical Chemistry Chemical Physics   2025

A theoretical study on muoniated N-heterocyclic carbenes using path integral molecular dynamics

Satoshi Orikono, Kazuaki Kuwahata, Tomomi Shimazaki, Masanori Tachikawa

The Journal of Chemical Physics   2024.11

Efficient quantum mechanical minimum free energy path calculation by combining path integral hybrid Monte Carlo and climbing image nudged elastic band methods, and its application to the addition reaction of hydrogen isocyanide to formaldehyde

Aiko Io, Kimichi Suzuki, Makito Takagi, Masanori Tachikawa

The Journal of Chemical Physics   2024.11

One-dimensional C60 Arrays in Noncovalent Benzidine Networks

Takatsugu Wakahara, Chika Hirata, Dorra Mahdaoui, Kazuko Fujii, Yoshitaka Matsushita, Osamu Ito, Makito Takagi, Tomomi Shimazaki, Masanori Tachikawa, Shinjiro Yagyu, Yubin Liu, Yoshiyuki Nakajima, Takuro Nagai, Kazuhito Tsukagoshi

Carbon   119838 - 119838   2024.11

Electron Transfer Capability in Atomic Hydrogen Reactions for Imidazole Groups Bound to the Insulating Alkanethiolate Layer on Au(111)

Hiroyuki S. Kato, Mizuho Muroyama, Nano Kobayakawa, Riku Muneyasu, Yasutaka Tsuda, Natsumi Murase, Seiya Watanabe, Takashi Yamada, Yusuke Kanematsu, Masanori Tachikawa, Megumi Akai-Kasaya, Michio Okada, Akitaka Yoshigoe

The Journal of Physical Chemistry Letters   2024.10

Formation and structure of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>M</mml:mi><mml:mi>u</mml:mi><mml:mi>OH</mml:mi></mml:mrow></mml:math> in ice studied by muon spin rotation

Amba Datt Pant, Akihiro Koda, Burkhard Geil, Katsuhiko Ishida, Rajendra Adhikari, Kazuaki Kuwahata, Masanori Tachikawa, Koichiro Shimomura

Physical Review B   110 ( 10 )   2024.9

Nuclear quantum effects on the intramolecular hydrogen bonds in biuret and biguanide

Kotomi Nishikawa, Hikaru Tanaka, Kazuaki Kuwahata, Masanori Tachikawa, Taro Udagawa

Physical Chemistry Chemical Physics   2024.9

Theoretical analysis of H/D isotope effect on the binding of a positron to acetaldehyde molecule

Kaito Dohi, Masanori Tachikawa, Yukiumi Kita

The European Physical Journal D   78 ( 8 )   2024.8

Ultrafine Spatial Modulation of Diazapyrene-Based Two-Dimensional Conjugated Covalent Organic Frameworks

Zhuowei Li, Takahiro Tsuneyuki, Rajendra Prasad Paitandi, Takumi Nakazato, Masahiro Odawara, Yusuke Tsutsui, Takayuki Tanaka, Yoshihiro Miyake, Hiroshi Shinokubo, Makito Takagi, Tomomi Shimazaki, Masanori Tachikawa, Katsuaki Suzuki, Hironori Kaji, Samrat Ghosh, Shu Seki

Journal of the American Chemical Society   2024.8

Nuclear quantum and H/D isotope effects on aromaticity: path integral molecular dynamics study. International journal

Hikaru Tanaka, Kazuaki Kuwahata, Masanori Tachikawa, Taro Udagawa

Physical chemistry chemical physics : PCCP   2024.7

Theoretical study of short-range exchange interaction based on semiconductor dielectric function model toward time-dependent dielectric density functional theory. International journal

Tomomi Shimazaki, Masanori Tachikawa

The Journal of chemical physics   161 ( 1 )   2024.7

Theoretical Study on Rate-Determining Reactions for Constructing Self-Assembling Molecular Cages Controlled by Distorted Ditopic Ligands

Yu Ichinose, Osamu Kobayashi, Tomomi Shimazaki, Shuichi Hiraoka, Masanori Tachikawa

The Journal of Physical Chemistry C   128 ( 25 )   10643 - 10649   2024.6

Nuclear quantum effects in phase transition between Ice VII and Ice X

Kazuaki Kuwahata, Masanori Tachikawa

The Journal of Chemical Physics   160 ( 21 )   2024.6

Significant nuclear quantum effect of proton in the reaction of phenol and hydroxyl radical

Taro Udagawa, Haruya Shibata, Masanori Tachikawa

Chemical Physics   581   112258 - 112258   2024.5

Location of the Shared Proton in Proton-Bound Dimer Compound of Hydrogen Sulfate and Formate: Path Integral Molecular Dynamics Study

Taro Udagawa, Hikaru Tanaka, Kazuaki Kuwahata, Masanori Tachikawa

The Journal of Physical Chemistry A   2024.2

Analysis of the structural H/D isotope effect with an excess proton/deuteron in light/heavy water solvent using path integral molecular dynamics simulations

Kazuki Tatenuma, Makito Takagi, Tomomi Shimazaki, Masanori Tachikawa

Bulletin of the Chemical Society of Japan   97 ( 1 )   2024.1

Dependence of Substituents on UV-vis Spectra and Solvent Effect of Anthocyanins by Quantum Chemical Approach

Kazuaki KUWAHATA, Yukio KAWASHIMA, Atsushi FUKUSHIMA, Masanori TACHIKAWA, Miyako KUSANO

Journal of Computer Chemistry, Japan -International Edition   10   n/a - n/a   2024

Exploring the Impact of H/D Isotope Effects of Hydrogen Bond Properties in Water Dimer, Trimer, and Water Adsorption on the Ice Ih(0001) Surface

Yuya Shimohata, Hiroki Sakagami, Yusuke Kanematsu, David S. Rivera Rocabado, Masanori Tachikawa, Takayoshi Ishimoto

The Journal of Physical Chemistry C   127 ( 50 )   24316 - 24323   2023.12

Time-dependent dielectric density functional theory predictions for excited-state molecular properties using neural networks guided by lower-level quantum chemistry

Tomomi Shimazaki, Masanori Tachikawa

Chemical Physics Letters   829   140744 - 140744   2023.10

A path integral molecular dynamics study on the muoniated xanthene-thione molecule. International journal

Kazuaki Kuwahata, Shigekazu Ito, Masanori Tachikawa

The Journal of chemical physics   159 ( 10 )   2023.9

Theoretical Study of the Molecular Passivation Effect of Lewis Base/Acid on Lead-Free Tin Perovskite Surface Defects International journal

Takumi Naito, Makito Takagi, Masanori Tachikawa, Koichi Yamashita, Tomomi Shimazaki

The Journal of Physical Chemistry Letters   14 ( 29 )   6695 - 6701   2023.7

Theoretical Analysis of Hydrogen-Bonded Structures of the Enhanced Green Fluorescent Protein with Multi-Component Density Functional Theory

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

Nuclear quantum and H/D isotope effects on intramolecular hydrogen bond in curcumin. International journal

Taro Udagawa, Hinata Yabushita, Hikaru Tanaka, Kazuaki Kuwahata, Masanori Tachikawa

Physical chemistry chemical physics : PCCP   25 ( 23 )   15798 - 15806   2023.6

Computational analysis of H/D isotope effect on adsorption of water and its dissociated species on Pt(111) surface

Kazuma Nasu, Hiroki Sakagami, Yusuke Kanematsu, David S. Rivera Rocabado, Tomomi Shimazaki, Masanori Tachikawa, Takayoshi Ishimoto

AIP Advances   13 ( 6 )   2023.6

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

Muon Spin Rotation (μSR) for Characterizing Radical Addition to C=S in Xanthene-9-thione and Thioxanthene-9-thione

Shigekazu Ito, Hikaru Akama, Kenji M. Kojima, Iain McKenzie, Kazuaki Kuwahata, Masanori Tachikawa

Bulletin of the Chemical Society of Japan   96 ( 5 )   461 - 464   2023.5

Metal Single‐Atom Cocatalyst on Carbon Nitride for the Photocatalytic Hydrogen Evolution Reaction: Effects of Metal Species

Yuki Akinaga, Tokuhisa Kawawaki, Hinano Kameko, Yuki Yamazaki, Kenji Yamazaki, Yuhi Nakayasu, Kosaku Kato, Yuto Tanaka, Adie Tri Hanindriyo, Makito Takagi, Tomomi Shimazaki, Masanori Tachikawa, Akira Yamakata, Yuichi Negishi

Advanced Functional Materials   2023.5

Direct Elucidation of the Vibrationally Averaged Structure of Benzene: A Path Integral Molecular Dynamics Study International journal

Taro Udagawa, Hikaru Tanaka, Tsuneo Hirano, Kazuaki Kuwahata, Masanori Tachikawa, Masaaki Baba, Umpei Nagashima

The Journal of Physical Chemistry A   127 ( 4 )   894 - 901   2023.2

Theoretical investigations of positron affinities and their structure-dependent properties of carbon dioxide clusters (CO₂)_<i>n</i> (<i>n</i> = 1–5) International journal

Miku Furushima, Makito Takagi, Daisuke Yoshida, Yukiumi Kita, Tomomi Shimazaki, Masanori Tachikawa

Physical Chemistry Chemical Physics   25 ( 1 )   625 - 632   2023

Improved activity for the oxygen evolution reaction using a tiara-like thiolate-protected nickel nanocluster International journal

Sota Funaki, Tokuhisa Kawawaki, Tomoshige Okada, Kana Takemae, Sakiat Hossain, Yoshiki Niihori, Takumi Naitou, Makito Takagi, Tomomi Shimazaki, Soichi Kikkawa, Seiji Yamazoe, Masanori Tachikawa, Yuichi Negishi

Nanoscale   15 ( 11 )   5201 - 5208   2023

Molecular Dynamics Study on the Structure-Property Relationship of Self-Assembled Gear-Shaped Amphiphile Molecules with/without Methyl Groups. International journal

Moe Murata, Takuya Koide, Osamu Kobayashi, Shuichi Hiraoka, Tomomi Shimazaki, Masanori Tachikawa

The journal of physical chemistry. B   127 ( 1 )   328 - 334   2022.12

Decomposition analysis on the excitation behaviors of thiazolothiazole (TTz)-based dyes via the time-dependent dielectric density functional theory approach. International journal

Takumi Naito, Yukiumi Kita, Tomomi Shimazaki, Masanori Tachikawa

RSC advances   12 ( 53 )   34685 - 34693   2022.11

A comprehensive theoretical study of positron binding and annihilation properties of hydrogen bonded binary molecular clusters. International journal

Daisuke Yoshida, Yukiumi Kita, Tomomi Shimazaki, Masanori Tachikawa

Physical chemistry chemical physics : PCCP   24 ( 43 )   26898 - 26907   2022.11

Theoretical study of the effect of nonlocal short-range exchange on calculations of molecular excitation energies in the dielectric screened-exchange method

Tomomi Shimazaki, Masanori Tachikawa

Chemical Physics Letters   802   139740 - 139740   2022.9

A path integral molecular dynamics study on the NH4+ rotation in NH4+⋯XH2 (X = Be or Mg) dihydrogen bond systems. International journal

Taro Udagawa, Amane Kinoshita, Kazuaki Kuwahata, Masanori Tachikawa

Physical chemistry chemical physics : PCCP   24 ( 28 )   17295 - 17302   2022.7

Fullerene C70/porphyrin hybrid nanoarchitectures: single-cocrystal nanoribbons with ambipolar charge transport properties. International journal

Takatsugu Wakahara, Kahori Nagaoka, Chika Hirata, Kun'ichi Miyazawa, Kazuko Fujii, Yoshitaka Matsushita, Osamu Ito, Makito Takagi, Tomomi Shimazaki, Masanori Tachikawa, Yoshiki Wada, Shinjiro Yagyu, Yubin Liu, Yoshiyuki Nakajima, Kazuhito Tsukagoshi

RSC advances   12 ( 30 )   19548 - 19553   2022.6

Nuclear quantum effect and H/D isotope effect in excited state intramolecular proton transfer and electron-induced intramolecular proton transfer reactions in 8-hydroxyquinoline

Taro Udagawa, Ikumi Hattori, Yusuke Kanematsu, Takayoshi Ishimoto, Masanori Tachikawa

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY   2022.6

Low-Barrier Hydrogen Bond in Fujikurin A-D: A Computational Study International journal

Hikaru Tanaka, Kazuaki Kuwahata, Masanori Tachikawa, Taro Udagawa

ACS OMEGA   7 ( 16 )   14244 - 14251   2022.4

Collaborative Approach between Explainable Artificial Intelligence and Simplified Chemical Interactions to Explore Active Ligands for Cyclin-Dependent Kinase 2

Tomomi Shimazaki, Masanori Tachikawa

ACS Omega   7 ( 12 )   10372 - 10381   2022.3

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

Competitive nuclear quantum effect and H/D isotope effect on torsional motion of H2O2: An ab initio path integral molecular dynamics study

Taro Udagawa, Kazuaki Kuwahata, Masanori Tachikawa

COMPUTATIONAL AND THEORETICAL CHEMISTRY   1208   2022.2

Spontaneous radiative dissociation of the second bound state of positronium hydride

Takuma Yamashita, Emiko Hiyama, Daisuke Yoshida, Masanori Tachikawa

Physical Review A   105 ( 1 )   2022.1

Hydrogen/Deuterium Transfer from Anisole to Methoxy Radicals: A Theoretical Study of a Deuterium-Labeled Drug Model. International journal

Yuka Kimura, Yusuke Kanematsu, Hiroki Sakagami, David S Rivera Rocabado, Tomomi Shimazaki, Masanori Tachikawa, Takayoshi Ishimoto

The journal of physical chemistry. A   126 ( 1 )   155 - 163   2022.1

Atomic mass dependence of the nuclear quantum effect in NH4+(H2O) Reviewed

Kazuaki Kuwahata, Masanori Tachikawa

Chemical Physics   553   111381 - 111381   2022.1

Development of anharmonic vibrational structure theory using backflow transformation Reviewed

Kiriko Ishii, Tomomi Shimazaki, Masanori Tachikawa, Yukiumi Kita

Chemical Physics Letters   787   139263 - 139263   2022.1

Ambipolar to unipolar irreversible switching in nanosheet transistors: the role of ferrocene in fullerene/ferrocene nanosheets

Dorra Mahdaoui, Chika Hirata, Kahori Nagaoka, Kun’ichi Miyazawa, Kazuko Fujii, Toshihiro Ando, Manef Abderrabba, Osamu Ito, Makito Takagi, Takayoshi Ishimoto, Masanori Tachikawa, Shinjiro Yagyu, Yubin Liu, Yoshiyuki Nakajima, Yoshihiro Nemoto, Kazuhito Tsukagoshi, Takatsugu Wakahara

Journal of Materials Chemistry C   2022

Contribution of vibrational overtone excitations to positron annihilation rates for benzene and naphthalene Reviewed

Ryusei Iida, Haruya Suzuki, Toshiyuki Takayanagi, Masanori Tachikawa

Physical Review A   104 ( 6 )   062807 - 062807   2021.12

Path Integral Molecular Dynamics Study on NH4+ (H2O)

Kazuaki Kuwahata, Masanori Tachikawa

FEW-BODY SYSTEMS   62 ( 4 )   2021.12

Positron Binding and Annihilation Properties of Amino Acid Systems International journal

Maya Ozaki, Daisuke Yoshida, Yukiumi Kita, Tomomi Shimazaki, Masanori Tachikawa

ACS Omega   6 ( 44 )   29449 - 29458   2021.10

H/D isotope effect between adsorbed water (H<inf>2</inf>O, D<inf>2</inf>O, and HDO) and H<inf>2</inf>O- and D<inf>2</inf>O-ice Ih(0 0 0 1) basal surfaces based on the combined plane wave and localized basis set method

Takayoshi Ishimoto, Hiroki Sakagami, Yusuke Kanematsu, Masanori Tachikawa

Applied Surface Science   561   2021.9

A theoretical study on solvatofluorochromic asymmetric thiazolothiazole (TTz) dyes using dielectric-dependent density functional theory. International journal

Tomomi Shimazaki, Masanori Tachikawa

Physical chemistry chemical physics : PCCP   23 ( 37 )   21078 - 21086   2021.9

Theoretical investigation of the enhancement of positron affinity by the vibration and dimerization of non-polar carbon disulfide. International journal

Miku Furushima, Daisuke Yoshida, Yukiumi Kita, Tomomi Shimazaki, Masanori Tachikawa

Physical chemistry chemical physics : PCCP   23 ( 38 )   21512 - 21520   2021.9

Theoretical Study For Positron Binding and Annihilation of Alcohol Clusters

Masanori Tachikawa, Daisuke Yoshida

Few-Body Systems   62 ( 3 )   2021.9

H/D isotope effects in keto-enol tautomerism of β-dicarbonyl compounds ®importance of nuclear quantum effects of hydrogen nuclei®

Taro Udagawa, Rhys B. Murphy, Tamim A. Darwish, Masanori Tachikawa, Seiji Mori

Bulletin of the Chemical Society of Japan   94 ( 7 )   1954 - 1962   2021.7

Theoretical study of the H/D isotope effect of CH<inf>4</inf>/CD<inf>4</inf>adsorption on a Rh(111) surface using a combined plane wave and localized basis sets method

Hiroki Sakagami, Masanori Tachikawa, Takayoshi Ishimoto

RSC Advances   11 ( 17 )   10253 - 10257   2021.3

Metal-doped carbon nanocones as highly efficient catalysts for hydrogen storage: Nuclear quantum effect on hydrogen spillover mechanism

Nuttapon Yodsin, Hiroki Sakagami, Taro Udagawa, Takayoshi Ishimoto, Siriporn Jungsuttiwong, Masanori Tachikawa

Molecular Catalysis   504   2021.3

Determining if Reaction Selectivity Can Be Controlled by the H/D Isotope Effect in CH···O Interactions Reviewed International journal

Haruki Funahashi, Masanori Tachikawa, Taro Udagawa

Organic Letters   22 ( 24 )   9439 - 9443   2020.12

Nuclear Quantum Effect on the Geometry of NH4+(H2O) Reviewed

Kazuaki Kuwahata, Masanori Tachikawa

Bulletin of the Chemical Society of Japan   93 ( 12 )   1558 - 1563   2020.12

First-principles quantum Monte Carlo studies for prediction of double minima for positronic hydrogen molecular dianion Invited Reviewed International journal

Shumpei Ito, Daisuke Yoshida, Yukiumi Kita, Masanori Tachikawa

The Journal of Chemical Physics   153 ( 22 )   224305 - 224305   2020.12

Positron binding in chloroethenes: Modeling positron-electron correlation-polarization potentials for molecular calculations Reviewed

Haruya Suzuki, Takuma Otomo, Ryusei Iida, Yutaro Sugiura, Toshiyuki Takayanagi, Masanori Tachikawa

Physical Review A   102 ( 5 )   052830 - (9pages)   2020.11

Theoretical calculation of positron annihilation spectrum using positron-electron correlation-polarization potential

Yutaro Sugiura, Toshiyuki Takayanagi, Masanori Tachikawa

International Journal of Quantum Chemistry   120 ( 22 )   2020.11

Hydrogen/deuterium adsorption and absorption properties on and in palladium using a combined plane wave and localized basis set method Reviewed

Hiroki Sakagami, Masanori Tachikawa, Takayoshi Ishimoto

International Journal of Quantum Chemistry   120 ( 16 )   2020.8

Experimental and Computational Analyses of the Oxidation Mechanism of the Poly(arylsilane) Family as the Side Reaction during the Baking Process Reviewed

Osamu Kobayashi, Kunihiro Noda, Naohiko Ikuma, Dai Shiota, Takayoshi Ishimoto, Masanori Tachikawa

The Journal of Physical Chemistry C   124 ( 29 )   16149 - 16158   2020.7

Positron–electron correlation‐polarization potential model for positron binding in polyatomic molecules Reviewed International journal

Yutaro Sugiura, Haruya Suzuki, Takuma Otomo, Takaaki Miyazaki, Toshiyuki Takayanagi, Masanori Tachikawa

Journal of Computational Chemistry   41 ( 17 )   1576 - 1585   2020.6

Path integral molecular dynamics simulations for muoniated and hydrogenated thioacetone radicals

S. Okano, Y. Oba, M. Tachikawa, M. Tachikawa

Journal of Physics: Conference Series   1412 ( 22 )   2020.6

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

Geometrical H/D Isotope Effect of Blue-shifting Dihydrogen-bonded Clusters Reviewed

Yusuke Ishida, Haruki Funahashi, Masanori Tachikawa, Taro Udagawa

Chemistry Letters   49 ( 6 )   745 - 748   2020.6

Nuclear quantum and H/D isotope effects on three‐centered bonding diborane: Path integral molecular dynamics simulations Reviewed

Rathawat Daengngern, Osamu Kobayashi, Nawee Kungwan, Chanisorn Ngaojampa, Masanori Tachikawa

International Journal of Quantum Chemistry   120 ( 10 )   2020.5

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

Kuniaki Ono, Takayuki Oyamada, Yukiumi Kita, Masanori Tachikawa

The European Physical Journal D   74 ( 5 )   2020.5

A computational examination of the electric-field-induced proton transfer along the interface hydrogen bond between proton donating and accepting self-assembled monolayers Reviewed

Yusuke Kanematsu, Hiroyuki S. Kato, Shinya Yoshimoto, Akira Ueda, Susumu Yamamoto, Hatsumi Mori, Jun Yoshinobu, Iwao Matsuda, Masanori Tachikawa

Chemical Physics Letters   741   137091 - 137091   2020.2

One-Dimensional Fullerene/Porphyrin Cocrystals: Near-Infrared Light Sensing through Component Interactions Reviewed International journal

Takatsugu Wakahara, Kahori Nagaoka, Akari Nakagawa, Chika Hirata, Yoshitaka Matsushita, Kun’ichi Miyazawa, Osamu Ito, Yoshiki Wada, Makito Takagi, Takayoshi Ishimoto, Masanori Tachikawa, Kazuhito Tsukagoshi

ACS Applied Materials & Interfaces   12 ( 2 )   2878 - 2883   2020.1

Computational simulation of anion binding association mechanisms contributing toward rotation of pyrrole rings in dipyrrolyldiketone BF2 complexes Reviewed

Osamu Kobayashi, Tomoki Kato, Takako Mashiko, Yohei Haketa, Hiromitsu Maeda, Masanori Tachikawa

RSC Advances   10 ( 20 )   12013 - 12024   2020.1

Polarizability and isotope effects on dispersion interactions in water Reviewed

Yi-Yang Zhan, Qi-Chun Jiang, Kentaro Ishii, Takuya Koide, Osamu Kobayashi, Tatsuo Kojima, Satoshi Takahashi, Masanori Tachikawa, Susumu Uchiyama, Shuichi Hiraoka

Communications Chemistry   2 ( 1 )   2019.12

Quantum Stabilization of the Frustrated Hydrogen Bonding Structure in the Hydrogen Fluoride Trimer Reviewed

Aiko Io, Tsutomu Kawatsu, Masanori Tachikawa

The Journal of Physical Chemistry A   123 ( 37 )   7950 - 7955   2019.9

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

Yutaro Sugiura, Toshiyuki Takayanagi, Yukiumi Kita, Masanori Tachikawa

The European Physical Journal D   73 ( 8 )   2019.8

Molecular Dynamics Study on Dynamical Features of Reorganization Process for Nanocapsule Formed with Gear-Shaped Amphiphile Molecules Reviewed

Takako Mashiko, Shuichi Hiraoka, Umpei Nagashima, Masanori Tachikawa

The Journal of Physical Chemistry B   123 ( 24 )   5176 - 5180   2019.6

Theoretical Study on Hydrogen-Tritium Exchange Reactions between Several Organic and HTO Molecules: A Multicomponent QM Study Reviewed

Rina Ishibashi, Masanori Tachikawa, Taro Udagawa

Bulletin of the Chemical Society of Japan   92 ( 3 )   592 - 599   2019.3

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

The Journal of Physical Chemistry A   123 ( 6 )   1217 - 1224   2019.2

A path integral molecular dynamics study on intermolecular hydrogen bond of acetic acid-arsenic acid anion and acetic acid-phosphoric acid anion clusters

Yukio Kawashima, Keisuke Sawada, Takahito Nakajima, Masanori Tachikawa

Journal of Computational Chemistry   40 ( 1 )   172 - 180   2019.1

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

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

Computational and Theoretical Chemistry   1147   1 - 7   2019.1

Application of Quantum Chemical Calculation for Prediction of Ultraviolet-vis Spectrum of Plant Self-protective Metabolites Produced by UV-B Irradiation

Kazuaki Kuwahata, Yui Sakuma, Yukio Kawashima, Atsushi Fukushima, Umpei Nagashima, Miyako Kusano, Masanori Tachikawa

JOURNAL OF COMPUTER CHEMISTRY-JAPAN   18 ( 2 )   108 - 114   2019

Multicomponent QM study on the reaction of HOSO + NO2 with H2O: Nuclear quantum effect on structure and reaction energy profile Reviewed

Hideya Sugimoto, Masanori Tachikawa, Taro Udagawa

Int. J. Quant. Chem.   e25895 ( e25895 )   2018.12

Reduction of OH vibrational frequencies in amino acids by positron attachment Reviewed

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

Journal of Computational Chemistry   39   2060 - 2066   2018.9

A Balance between van der Waals and Cation–π Interactions Stabilizes Hydrophobic Assemblies Reviewed

Yi-Yang Zhan, Tatsuo Kojima, Takuya Koide, Masanori Tachikawa, Shuichi Hiraoka

Chemistry - A European Journal   24 ( 36 )   9130 - 9135   2018.6

Importance of Molecular Meshing for the Stabilization of Solvophobic Assemblies Reviewed

Yi-Yang Zhan, Naru Tanaka, Yuka Ozawa, Tatsuo Kojima, Takako Mashiko, Umpei Nagashima, Masanori Tachikawa, Shuichi Hiraoka

Journal of Organic Chemistry   83 ( 9 )   5132 - 5137   2018.5

Ab initio investigations of stable geometries of the atmospheric negative ion NO3－(HNO3)2 and its monohydrate Invited Reviewed

Atsuko Ueda, Yukiumi Kita, Kanako Sekimoto, Masanori Tachikawa

Progress in Theoretical Chemistry and Physics   31   193 - 202   2018.5

Nuclear quantum effect and H/D isotope effect on Cl· + (H2O):N → HCl + OH·(H2O)n -1 (n = 1-3) reactions Reviewed

Keita Sugiura, Masanori Tachikawa, Taro Udagawa

RSC Advances   8 ( 31 )   17191 - 17201   2018.5

Hyperthermostable Cube-shaped Assembly in Water Reviewed

Y.-Y. Zhan, K. Ogata, T. Kojima, T. Koide, K. Ishii, T. Mashiko, M. Tachikawa, S. Uchiyama, S. Hiraoka

Communications Chemistry   1   14   2018.3

Programed dynamical ordering in self-organization processes of a nanocube: A molecular dynamics study Reviewed

Ryuhei Harada, Takako Mashiko, Masanori Tachikawa, Shuichi Hiraoka, Yasuteru Shigeta

Physical Chemistry Chemical Physics   20 ( 14 )   9115 - 9122   2018.3

Strong Hydrogen Bonds at the Interface between Proton-Donating and -Accepting Self-Assembled Monolayers on Au(111) Reviewed

Hiroyuki S. Kato, Shinya Yoshimoto, Akira Ueda, Susumu Yamamoto, Yusuke Kanematsu, Masanori Tachikawa, Hatsumi Mori, Jun Yoshinobu, Iwao Matsuda

Langmuir   34 ( 5 )   2189 - 2197   2018.2

Semi-quantitative evaluation of molecular meshing: Via surface analysis with varying probe radii Reviewed

Naru Tanaka, Yi-Yang Zhan, Yuka Ozawa, Tatsuo Kojima, Takuya Koide, Takako Mashiko, Umpei Nagashima, Masanori Tachikawa, Shuichi Hiraoka

Chemical Communications   54 ( 27 )   3335 - 3338   2018.2

Quantitative Analysis of Self-Assembly Process of a Pd2L4 Cage Consisting of Rigid Ditopic Ligands Reviewed

Shumpei Kai, Vicente Martí-Centelles, Yui Sakuma, Takako Mashiko, Tatsuo Kojima, Umpei Nagashima, Masanori Tachikawa, Paul J. Lusby, Shuichi Hiraoka

Chemistry - A European Journal   24 ( 3 )   663 - 671   2018.1

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

Quantum fluctuations of a fullerene cage modulate its internal magnetic environment Reviewed

Tsutomu Kawatsu, Masanori Tachikawa

Physical Chemistry Chemical Physics   20 ( 3 )   1673 - 1684   2018.1

Reaction mechanism of hydrogen-tritium exchange reactions between several organic and HTO molecules: A role of the second HTO Reviewed

Taro Udagawa, Masanori Tachikawa

RSC Advances   8 ( 7 )   3878 - 3888   2018.1

Nuclear Quantum Effect and H/D Isotope Effect on Hydrogen-Bonded Systems with Path Integral Simulation Reviewed

Kimichi Suzuki, Yukio Kawashima, Masanori Tachikawa

Frontiers of Quantum Chemistry   377   2017.11

The Effect of Solvent and Coordination Environment of Metal Source on the Self-Assembly Pathway of a Pd(II)-Mediated Coordination Capsule Reviewed

Shumpei Kai, Yui Sakurna, Takako Mashiko, Tatsuo Kojima, Masanori Tachikawa, Shuichi Hiraoke

INORGANIC CHEMISTRY   56 ( 20 )   12652 - 12663   2017.10

Solvent Dependence of Double Proton Transfer in the Formic Acid-Formamidine Complex: Path Integral Molecular Dynamics Investigation Reviewed

Nawee Kungwan, Chanisorn Ngaojampa, Yudai Ogata, Tsutomu Kawatsu, Yuki Oba, Yukio Kawashima, Masanori Tachikawa

JOURNAL OF PHYSICAL CHEMISTRY A   121 ( 39 )   7324 - 7334   2017.10

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

Multicomponent DFT study of geometrical H/D isotope effect on hydrogen-bonded organic conductor, kappa-H-3(Cat EDT-ST)(2) Reviewed

Kaichi Yamamoto, Yusuke Kanematsu, Umpei Nagashima, Akira Ueda, Hatsumi Mori, Masanori Tachikawa

CHEMICAL PHYSICS LETTERS   674   168 - 172   2017.4

Asymmetric hydrogen bonding in formic acid-nitric acid dimer observed by quantum molecular dynamics simulations Reviewed

Chanisorn Ngaojampa, Tsutomu Kawatsu, Yuki Oba, Nawee Kungwan, Masanori Tachikawa

THEORETICAL CHEMISTRY ACCOUNTS   136 ( 3 )   30_01 - 30_11   2017.2

Unusual H/D isotope effect in isomerization and keto-enol tautomerism reactions of pyruvic acid: nuclear quantum effect restricts some rotational isomerization reactions Reviewed

Taro Udagawa, Keita Sugiura, Kimichi Suzuki, Masanori Tachikawa

RSC ADVANCES   7 ( 15 )   9328 - 9337   2017.1

Theoretical study on substituent and solvent effects for nanocubes formed with gear-shaped amphiphile molecules Reviewed

T. Mashiko, S. Hiraoka, U. Nagashima, M. Tachikawa

PHYSICAL CHEMISTRY CHEMICAL PHYSICS   19 ( 2 )   1627 - 1631   2017.1

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 - 5 pages   2017

A multicomponent QM study of H-2 dissociation on small aluminum cluster Reviewed

Taro Udagawa, Kimichi Suzuki, Masanori Tachikawa

INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE (ICCS 2017)   108   2275 - 2281   2017

Theoretical study of the H/D isotope effect on phase transition of hydrogen-bonded organic conductor kappa-H-3(Cat-EDT-TTF)(2) Reviewed

Kaichi Yamamoto, Yusuke Kanematsu, Umpei Nagashima, Akira Ueda, Hatsumi Mori, Masanori Tachikawa

PHYSICAL CHEMISTRY CHEMICAL PHYSICS   18 ( 43 )   29673 - 29680   2016.11

Nuclear quantum effect and H/D isotope effect on F + (H2O)(n) -&gt; FH + (H2O)(n-1) OH (n=1-3) reactions Reviewed

Taro Udagawa, Masanori Taohikawa

JOURNAL OF CHEMICAL PHYSICS   145 ( 16 )   164310-1 - 164310-10   2016.10

Quantum Mechanics/Molecular Mechanics Study of the Sialyltransferase Reaction Mechanism Reviewed

Yojiro Hamada, Yusuke Kanematsu, Masanori Tachikawa

BIOCHEMISTRY   55 ( 40 )   5764 - 5771   2016.10

Inverse Ubbelohde effect in the short hydrogen bond of photosystem II: Relation between H/D isotope effect and symmetry in potential energy profile Reviewed

Yusuke Kanematsu, Masanori Tachikawa, Yu Takano

JOURNAL OF COMPUTATIONAL CHEMISTRY   37 ( 23 )   2140 - 2145   2016.9

Aminooxy-naphthylpropionic acid and its derivatives are inhibitors of auxin biosynthesis targeting L-tryptophan aminotransferase: structure-activity relationships Reviewed

Megumi Narukawa-Nara, Ayako Nakamura, Ko Kikuzato, Yusuke Kakei, Akiko Sato, Yuka Mitani, Yumiko Yamasaki-Kokudo, Takahiro Ishii, Ken-ichiro Hayashi, Tadao Asami, Takehiko Ogura, Shigeo Yoshida, Shozo Fujioka, Takashi Kamakura, Tsutomu Kawatsu, Masanori Tachikawa, Kazuo Soeno, Yukihisa Shimada

PLANT JOURNAL   87 ( 3 )   245 - 257   2016.8

Can low-barrier hydrogen bond exist in systems with second row elements? An ab initio path integral molecular dynamics study for deprotonated hydrogen sulfide dimer Reviewed

Yudai Ogata, Tsutomu Kawatsu, Masanori Tachikawa

THEORETICAL CHEMISTRY ACCOUNTS   135 ( 8 )   200-1 - 200-11   2016.8

A path integral molecular dynamics study of the hyperfine coupling constants of the muoniated and hydrogenated acetone radicals Reviewed

Yuki Oba, Tsutomu Kawatsu, Masanori Tachikawa

JOURNAL OF CHEMICAL PHYSICS   145 ( 6 )   064301-1 - 064301-15   2016.8

Positron Binding Properties of Glycine and Its Aqueous Complexes Reviewed

Mikko Numrnela, Hannes Raebiger, Daisuke Yoshida, Masanori Tachikawal

JOURNAL OF PHYSICAL CHEMISTRY A   120 ( 23 )   4037 - 4042   2016.6

Analysis of Exponent Values of Gaussian-Type Functions on Quantum Protons and Deuterons in Charged or Polarized Systems Reviewed

Marina Hashimoto, Takayoshi Ishimoto, Masanori Tachikawa, Taro Udagawa

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY   116 ( 12 )   961 - 970   2016.6

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 )   132-1 - 132-5   2016.6

Electron-nucleus correlation functional for multicomponent density functional theory (in Japanese) Reviewed

UDAGAWA Taro, TSUNEDA Takao, TACHIKAWA Masanori

J. Comput. Chem. Jpn.   15 ( 18 )   143 - 147   2016.3

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

Effects of monohydration on an adenine-thymine base pair Reviewed

Sara Watanabe, Yudai Ogata, Tsutomu Kawatsu, Yukio Kawashima, Masanori Tachikawa

9TH CONGRESS ON ELECTRONIC STRUCTURE: PRINCIPLES AND APPLICATIONS (ESPA 2014)   11   205 - 216   2016

Vibrational analysis on the revised potential energy curve of the low-barrier hydrogen bond in photoactive yellow protein Reviewed

Yusuke Kanematsu, Hironari Kamikubo, Mikio Kataoka, Masanori Tachikawa

COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL   14   16 - 19   2016

Thermal Dependence on Structures of Muoniated and Hydrogenated Acetone Radicals Reviewed

Yuki Oba, Tsutomu Kawatsu, Masanori Tachikawa

Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2016 (ICCMSE-2016)   1790   020022-1 - 020022-4   2016

Is the structure of hydroxide dihydrate OH-(H2O)(2)? An ab initio path integral molecular dynamics study Reviewed

Yudai Ogata, Yukio Kawashima, Kaito Takahashi, Masanori Tachikawa

9TH CONGRESS ON ELECTRONIC STRUCTURE: PRINCIPLES AND APPLICATIONS (ESPA 2014)   11   167 - 172   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

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

Isotope effect on the circular dichroism spectrum of methyl alpha-D-glucopyranoside in aqueous solution Reviewed

Yusuke Kanematsu, Yukiko Kamiya, Koichi Matsuo, Kunihiko Gekko, Koichi Kato, Masanori Tachikawa

SCIENTIFIC REPORTS   5   17900   2015.12

Multicomponent Molecular Orbital-Climbing Image-Nudged Elastic Band Method to Analyze Chemical Reactions Including Nuclear Quantum Effect Reviewed

Taro Udagawa, Kimichi Suzuki, Masanori Tachikawa

CHEMPHYSCHEM   16 ( 15 )   3156 - 3160   2015.10

Theoretical vibrational spectra of OH-(H2O)(2): the effect of quantum distribution and vibrational coupling Reviewed

Yudai Ogata, Yukio Kawashima, Kaito Takahashi, Masanori Tachikawa

PHYSICAL CHEMISTRY CHEMICAL PHYSICS   17 ( 38 )   25505 - 25515   2015.10

Quantum simulation for muoniated and deuterated methyl radicals in implicit water solvent: combined ab initio path integral molecular dynamics and the polarizable continuum model simulation study Reviewed

Kenta Yamada, Yukio Kawashima, Masanori Tachikawa

MOLECULAR SIMULATION   41 ( 10-12 )   832 - 839   2015.8

H/D isotope effect on charge-inverted hydrogen-bonded systems: Systematic classification of three different types in (H3XHYH3)-Y-... (X = C, Si, or Ge, and Y = B, Al, or Ga) with multicomponent calculation Reviewed

Taro Udagawa, Masanori Tachikawa

JOURNAL OF COMPUTATIONAL CHEMISTRY   36 ( 22 )   1647 - 1654   2015.8

Molecular dynamics simulation of self-assembled nanocubes in methanol Reviewed

Takako Mashiko, Kenta Yamada, Shuichi Hiraoka, Umpei Nagashima, Masanori Tachikawa

MOLECULAR SIMULATION   41 ( 10-12 )   845 - 849   2015.8

Effects of monohydration on an adenine-thymine base pair Reviewed

Sara Watanabe, Yudai Ogata, Tsutomu Kawatsu, Yukio Kawashima, Masanori Tachikawa

THEORETICAL CHEMISTRY ACCOUNTS   134 ( 7 )   2015.7

Performance Test of Multicomponent Quantum Mechanical Calculation with Polarizable Continuum Model for Proton Chemical Shift Reviewed

Yusuke Kanematsu, Masanori Tachikawa

JOURNAL OF PHYSICAL CHEMISTRY A   119 ( 20 )   4933 - 4938   2015.5

Why does deuterium substitution lead to the contraction of X center dot center dot center dot pi distance? Origin of the reverse Ubbelohde effect in XH center dot center dot center dot pi interaction Reviewed

Taro Udagawa, Masanori Tachikawa

THEORETICAL CHEMISTRY ACCOUNTS   134 ( 3 )   24   2015.2

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

Is the structure of hydroxide dihydrate OH−(H2O)2? An ab initio path integral molecular dynamics study

Yudai Ogata, Yukio Kawashima, Kaito Takahashi, Masanori Tachikawa

Theoretical Chemistry Accounts   134 ( 1 )   2015.1

Theoretical analysis of positron-attachment to small molecules: Vibrational enhancement of positron affinities Reviewed

Masanori Tachikawa

XXIX INTERNATIONAL CONFERENCE ON PHOTONIC, ELECTRONIC, AND ATOMIC COLLISIONS (ICPEAC2015), PTS 1-12   635   2015

Positron-attachment to Small Molecules: Vibrational Enhancement of Positron Affinities with Configuration Interaction Level of Multi-component Molecular Orbital Approach Reviewed

Masanori Tachikawa

INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2015 (ICCMSE 2015)   1702   090038   2015

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

Development of Colle-Salvetti Type Electron-nucleus Correlation Functional for MC_DFT Reviewed

Taro Udagawa, Takao Tsuneda, Masanori Tachikawa

INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2015 (ICCMSE 2015)   1702   2015

Theoretical analysis of geometry and NMR isotope shift in hydrogen-bonding center of photoactive yellow protein by combination of multicomponent quantum mechanics and ONIOM scheme Reviewed

Yusuke Kanematsu, Masanori Tachikawa

JOURNAL OF CHEMICAL PHYSICS   141 ( 18 )   185101   2014.11

Theoretical Investigation of a Positron Binding to an Aspartame Molecule Using the ab initio Multicomponent Molecular Orbital Approach Reviewed

Yuki Oba, Masanori Tachikawa

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY   114 ( 17 )   1146 - 1149   2014.9

H/D isotope effect on structures, binding energies, and basis set superposition errors in F-(H2O)(n) (n=1-3) clusters Reviewed

Taro Udagawa, Takayoshi Ishimoto, Masanori Tachikawa

CHEMICAL PHYSICS   441   101 - 108   2014.9

Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of 7-azaindole dimer Reviewed

Nawee Kungwan, Yudai Ogata, Supa Hannongbua, Masanori Tachikawa

THEORETICAL CHEMISTRY ACCOUNTS   133 ( 9 )   2014.8

Multi-component molecular orbital study on positron attachment to alkali-metal hydride molecules: nature of chemical bonding and dissociation limits of [LiH; e(+)] Reviewed

Takayuki Oyamada, Masanori Tachikawa

EUROPEAN PHYSICAL JOURNAL D   68 ( 8 )   2014.8

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   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

Accurate Prediction of Hyperfine Coupling Constants in Muoniated and Hydrogenated Ethyl Radicals: Ab Initio Path Integral Simulation Study with Density Functional Theory Method Reviewed

Kenta Yamada, Yukio Kawashima, Masanori Tachikawa

JOURNAL OF CHEMICAL THEORY AND COMPUTATION   10 ( 5 )   2005 - 2015   2014.5

Electron-nucleus correlation functional for multicomponent density-functional theory Reviewed

Taro Udagawa, Takao Tsuneda, Masanori Tachikawa

PHYSICAL REVIEW A   89 ( 5 )   052519   2014.5

Development of multicomponent hybrid density functional theory with polarizable continuum model for the analysis of nuclear quantum effect and solvent effect on NMR chemical shift Reviewed

Yusuke Kanematsu, Masanori Tachikawa

JOURNAL OF CHEMICAL PHYSICS   140 ( 16 )   2014.4

Molecular Dynamics and Principal Component Analysis for a Self-assembled Nanocube in Aqueous Solution

Takako Mashiko, Kenta Yamada, Tatsuo Kojima, Shuichi Hiraoka, Umpei Nagashima, Masanori Tachikawa

Chemistry Letters   43 ( 3 )   366 - 368   2014.3

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

Muon-Electron Hyperfine Coupling Constants of Muoniated Ethyl Radical: a Path Integral Simulation Study with Semiempirical Molecular Orbital Method Reviewed

Kenta Yamada, Yukio Kawashima, Masanori Tachikawa

CHINESE JOURNAL OF PHYSICS   52 ( 1 )   126 - 137   2014.2

Why is N center dot center dot center dot Be Distance of NH3H+center dot center dot center dot DBeH Shorter Than That of NH3D+center dot center dot center dot HBeH? Paradoxical Geometrical Isotope Effects for Partially Isotope-Substituted Dihydrogen-Bonded Isotopomers Reviewed

Taro Udagawa, Masanori Tachikawa

JOURNAL OF COMPUTATIONAL CHEMISTRY   35 ( 4 )   271 - 274   2014.2

Ab Initio Path Integral Molecular Dynamics Study of the Nuclear Quantum Effect on Out-of-Plane Ring Deformation of Hydrogen Maleate Anion Reviewed

Yukio Kawashima, Masanori Tachikawa

JOURNAL OF CHEMICAL THEORY AND COMPUTATION   10 ( 1 )   153 - 163   2014.1

Positron-attachment to acetonitrile, acetaldehyde, and acetone molecules: Vibrational enhancement of positron affinities with configuration interaction level of multi-component molecular orbital approach Reviewed

Masanori Tachikawa

XXVIII INTERNATIONAL CONFERENCE ON PHOTONIC, ELECTRONIC AND ATOMIC COLLISIONS (ICPEAC)   488   012053   2014

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

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

Geometric isotope effects on small chloride ion water clusters with path integral molecular dynamics simulations

Qi Wang, Kimichi Suzuki, Umpei Nagashima, Masanori Tachikawa, Shiwei Yan

Chemical Physics   426   38 - 47   2013.11

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

Nuclear Quantum Effect and Temperature Dependency on the Hydrogen-Bonded Structure of Base Pairs Reviewed

Masashi Daido, Yukio Kawashima, Masanori Tachikawa

JOURNAL OF COMPUTATIONAL CHEMISTRY   34 ( 28 )   2403 - 2411   2013.10

Nuclear quantum effects on protonated lysine with an asymmetric low barrier hydrogen bond: an ab initio path integral molecular dynamics study

Yudai Ogata, Masashi Daido, Yukio Kawashima, Masanori Tachikawa

RSC Advances   3 ( 47 )   25252 - 25252   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

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

Physical Chemistry Chemical Physics   15 ( 38 )   16208 - 16208   2013.7

Path integral molecular dynamic study of nuclear quantum effect on small chloride water clusters of Cl-(H2O)(1-4) Reviewed

Qi Wang, Kimichi Suzuki, Umpei Nagashima, Masanori Tachikawa, Shiwei Yan

CHEMICAL PHYSICS   419   229 - 236   2013.6

Quantum fluctuation and vibrational dynamics of aqueous Cu+ and Ag+ clusters Reviewed

Akihito Koizumi, Masanori Tachikawa, Motoyuki Shiga

CHEMICAL PHYSICS   419   44 - 49   2013.6

Ab Initio Path Integral Simulations for the Fluoride Ion-Water Clusters: Competitive Nuclear Quantum Effect Between F--Water and Water-Water Hydrogen Bonds Reviewed

Yukio Kawashima, Kimichi Suzuki, Masanori Tachikawa

JOURNAL OF PHYSICAL CHEMISTRY A   117 ( 24 )   5205 - 5210   2013.6

Temperature dependence on the structure of Zundel cation and its isotopomers Reviewed

Kimichi Suzuki, Masanori Tachikawa, Motoyuki Shiga

JOURNAL OF CHEMICAL PHYSICS   138 ( 18 )   184307   2013.5

Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method Reviewed

Taro Udagawa, Takayoshi Ishimoto, Masanori Tachikawa

MOLECULES   18 ( 5 )   5209 - 5220   2013.5

Nuclear quantum effect on intramolecular hydrogen bond of hydrogen maleate anion: An ab initio path integral molecular dynamics study Reviewed

Yukio Kawashima, Masanori Tachikawa

CHEMICAL PHYSICS LETTERS   571   23 - 27   2013.5

Theoretical analysis of correlation between ionization threshold fluence in IR-MALDI and IR absorption spectrum of matrix molecules

Makoto Hatakeyama, Takako Mashiko, Hisanao Hazama, Kunio Awazu, Masanori Tachikawa

International Journal of Quantum Chemistry   113 ( 2 )   125 - 129   2013.1

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

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   2013.1

Theoretical Analysis of Phase-Transition Temperature of Hydrogen-Bonded Dielectric Materials Induced by H/D Isotope Effect

Takayoshi Ishimoto, Masanori Tachikawa

Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology   303 - 329   2013

Ab Initio Path Integral Molecular Dynamics Simulations of F2H− and F2H3+ Reviewed

K. Suzuki, H. Ishibashi, K. Yagi, M. Shiga, M. Tachikawa

“Progress in Theoretical Chemistry and Physics" Quantum Systems in Chemistry and Physics   26   207 - 216   2012.10

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

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

International Journal of Quantum Chemistry   113 ( 3 )   382 - 385   2012.4

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

International Journal of Quantum Chemistry   113 ( 4 )   397 - 400   2012.4

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 tautomerization in porphycene and its isotopomers: Path-integral molecular dynamics simulations Reviewed

Takehiro Yoshikawa, Shuichi Sugawara, Toshiyuki Takayanagi, Motoyuki Shiga, Masanori Tachikawa

CHEMICAL PHYSICS   394 ( 1 )   46 - 51   2012.2

Ab Initio Path Integral Simulation of AgOH(H2O) Reviewed

Akihito Koizumi, Kimichi Suzuki, Motoyuki Shiga, Masanori Tachikawa

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY   112 ( 1 )   136 - 139   2012.1

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

Theoretical Study on Isotope Effect for Phase Transition Temperature of Mixed K3H1-xDx(SO4)(2), Mixed (H1-xDx)(2)SQ, Tritiated TKHS, and T(2)SQ Crystals Reviewed

Takayoshi Ishimoto, Masanori Tachikawa

FERROELECTRICS   433   170 - 179   2012

Theoretical study on the phase transition and the H/D isotope effect of squaric acid Reviewed

Takayoshi Ishimoto, Masanori Tachikawa

Solid State Phenomena   189   169 - 177   2012

Analytical optimization of orbital exponents in Gaussian-type functions for molecular systems based on MCSCF and MP2 levels of fully variational molecular orbital method Reviewed

Naoto Shimizu, Takayoshi Ishimoto, Masanori Tachikawa

THEORETICAL CHEMISTRY ACCOUNTS   130 ( 4-6 )   679 - 685   2011.12

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

Nuclear quantum effect on the dissociation energies of cationic hydrogen clusters Reviewed

Masataka Sugimoto, Motoyuki Shiga, Masanori Tachikawa

COMPUTATIONAL AND THEORETICAL CHEMISTRY   975 ( 1-3 )   31 - 37   2011.11

Quantum Proton Transfer in Hydrated Sulfuric Acid Clusters: A Perspective from Semiempirical Path Integral Simulations Reviewed

Shuichi Sugawara, Takehiro Yoshikawa, Toshiyuki Takayanagi, Motoyuki Shiga, Masanori Tachikawa

JOURNAL OF PHYSICAL CHEMISTRY A   115 ( 42 )   11486 - 11494   2011.10

Nuclear quantum effect on the hydrogen-bonded structure of guanine-cytosine pair Reviewed

Masashi Daido, Akihito Koizumi, Motoyuki Shiga, Masanori Tachikawa

THEORETICAL CHEMISTRY ACCOUNTS   130 ( 2-3 )   385 - 391   2011.10

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 )   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

Ab initio quantum chemical study on the mechanism of exceptional behavior of lysine for ion yields in MALDI - role of vibrational entropic contribution in thermally averaged proton affinities Reviewed

Makoto Hatakeyama, Masanori Tachikawa

JOURNAL OF MASS SPECTROMETRY   46 ( 4 )   376 - 382   2011.4

A concerted mechanism between proton transfer of Zundel anion and displacement of counter cation (vol 134, 031101, 2011) Reviewed

Akihito Koizumi, Kimichi Suzuki, Motoyuki Shiga, Masanori Tachikawa

JOURNAL OF CHEMICAL PHYSICS   134 ( 16 )   2011.4

Communication: A concerted mechanism between proton transfer of Zundel anion and displacement of counter cation Reviewed

Akihito Koizumi, Kimichi Suzuki, Motoyuki Shiga, Masanori Tachikawa

JOURNAL OF CHEMICAL PHYSICS   134 ( 3 )   031101   2011.1

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

Theoretical study on the mechanism of double proton transfer in porphycene by path-integral molecular dynamics simulations Reviewed

Takehiro Yoshikawa, Shuichi Sugawara, Toshiyuki Takayanagi, Motoyuki Shiga, Masanori Tachikawa

CHEMICAL PHYSICS LETTERS   496 ( 1-3 )   14 - 19   2010.8

Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion: Application to fluoride ion-water cluster Reviewed

Kimichi Suzuki, Masanori Tachikawa, Motoyuki Shiga

JOURNAL OF CHEMICAL PHYSICS   132 ( 14 )   144108   2010.4

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

Jun Koseki, Yukiumi Kita, Masanori Tachikawa

BIOPHYSICAL CHEMISTRY   147 ( 3 )   140 - 145   2010.4

The chemical shift of deprotonated water dimer: Ab initio path integral simulation Reviewed

Motoyuki Shiga, Kimichi Suzuki, Masanori Tachikawa

JOURNAL OF CHEMICAL PHYSICS   132 ( 11 )   114104   2010.3

Editor's note, Memory for the Late Professor Kazuhide MORI

TACHIKAWA Masanori

Journal of Chemical Software   9 ( 1 )   A4 - A4   2010

Geometric Isotope Effect on Low Barrier Hydrogen-Bonding Systems of Acetic Acid Dimer, Formic Acid Dimer, and Their Anionic Clusters by Using the Multi-Component Molecular Orbital Method Reviewed

Masato Kaneko, Taro Udagawa, Masanori Tachikawa

Journal of Computer Chemistry, Japan   9 ( 1 )   21 - 28   2010

Optimized Molecular Exponents on Gaussian Basis Sets for Hybrid Orbitals of Hydrocarbon Molecules Reviewed

Takayoshi Ishimoto, Masanori Tachikawa

The Journal of Computer Chemistry, Japan   9 ( 1 )   15 - 20   2010

Systematic Improvement of Energy- Components by Simultaneous Optimization of Exponents and Centers of Gaussian-Type Function Basis Sets for Molecular Self-Consistent-Field Wave Functions Reviewed

Takayoshi Ishimoto, Masanori Tachikawa

The Journal of Computer Chemistry, Japan   9 ( 1 )   1 - 8   2010

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   2009.12

Path-integral molecular dynamics simulations of glycine center dot(H2O)(n) (n=1-7) clusters on semi-empirical PM6 potential energy surfaces Reviewed

Takehiro Yoshikawa, Haruki Motegi, Akira Kakizaki, Toshiyuki Takayanagi, Motoyuki Shiga, Masanori Tachikawa

CHEMICAL PHYSICS   365 ( 1-2 )   60 - 68   2009.11

Review of Multicomponent Molecular Orbital Method for Direct Treatment of Nuclear Quantum Effect Reviewed

Takayoshi Ishimoto, Masanori Tachikawa, Umpei Nagashima

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY   109 ( 12 )   2677 - 2694   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 )   2009.10

Theoretical analysis of H/D geometric isotope effect on adenine-thymine base pair using multi-component molecular orbital method Reviewed

Taro Udagawa, Masanori Tachikawa

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM   912 ( 1-3 )   63 - 66   2009.10

Temperature and isotope effects on water cluster ions with path integral molecular dynamics based on fourth order Trotter expansion (vol 129, 144310, 2008) Reviewed

Kimichi Suzuki, Motoyuki Shiga, Masanori Tachikawa

JOURNAL OF CHEMICAL PHYSICS   131 ( 3 )   2009.7

Path-integral molecular dynamics simulations of small hydrated sulfuric acid clusters H2SO4 center dot(H2O)(n) (n=1-6) on semiempirical PM6 potential surfaces Reviewed

Akira Kakizaki, Haruki Motegi, Takehiro Yoshikawa, Toshiyuki Takayanagi, Motoyuki Shiga, Masanori Tachikawa

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM   901 ( 1-3 )   1 - 8   2009.5

Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCl(H2O)(4) on a semiempirical potential energy surface Reviewed

Toshiyuki Takayanagi, Kenta Takahashi, Akira Kakizaki, Motoyuki Shiga, Masanori Tachikawa

CHEMICAL PHYSICS   358 ( 3 )   196 - 202   2009.4

Ab initio fragment molecular orbital (FMO) analysis of the structure of the phosphoinositide-binding peptide from gelsolin Reviewed

Masahito Tada, Takehiro Nagasima, Taro Udagawa, Masanori Tachikawa, Hideaki Sugawara

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM   897 ( 1-3 )   149 - 153   2009.3

Molecular dynamics simulations of small glycine-(H(2)O)(n) (n=2-7) clusters on semiempirical PM6 potential energy surfaces Reviewed

Toshiyuki Takayanagi, Takehiro Yoshikawa, Akira Kakizaki, Motoyuki Shiga, Masanori Tachikawa

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM   869 ( 1-3 )   29 - 36   2008.11

Temperature and isotope effects on water cluster ions with path integral molecular dynamics based on the fourth order Trotter expansion Reviewed

Kimichi Suzuki, Motoyuki Shiga, Masanori Tachikawa

JOURNAL OF CHEMICAL PHYSICS   129 ( 14 )   144310   2008.10

Simultaneous analytical optimization of variational parameters in Gaussian-type functions with full configuration interaction of multicomponent molecular orbital method by elimination of translational and rotational motions: application to isotopomers of the hydrogen molecule. Reviewed International journal

Takayoshi Ishimoto, Masanori Tachikawa, Umpei Nagashima

The Journal of chemical physics   128 ( 16 )   164118 - 164118   2008.4

Geometric isotope effect on the N2H7+ cation and N2H5- anion by ab initio path integral molecular dynamics simulation Reviewed

Hiroaki Ishibashi, Aiko Hayashi, Motoyuki Shiga, Masanori Tachikawa

CHEMPHYSCHEM   9 ( 3 )   383 - 387   2008.2

COMP 273-Analysis of protonic and deuteronic basis functions using Gaussian-type functions Reviewed

Takayoshi Ishimoto, Masanori Tachikawa, Yuichi Inadomi, Hiroaki Umeda, Toshio Watanabe, Umpei Nagashima

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY   234   2007.8

HD isotope effect on the dihydrogen bond of NH+4...BeH2 by ab initio path integral molecular dynamics simulation. International journal

Aiko Hayashi, Motoyuki Shiga, Masanori Tachikawa

The Journal of chemical physics   125 ( 20 )   204310 - 204310   2006.11

Development of protonic and deuteronic basis functions using Gaussian-type functions Reviewed

Takayoshi Ishimoto, Masanori Tachikawa, Yuichi Inadomi, Hiroaki Umeda, Toshio Watanabe, Umpei Nagashima

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY   231   2006.3

Multi-component quantum Monte Carlo study on the positron-molecular compounds Reviewed

Yukiumi Kita, Ryo Maezono, Masanori Tachikawa

RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B   7A-B   260 - +   2006

Multi-Component quantum Monte Carlo study on the positron-molecular compounds Reviewed

Yukiumi Kita, Ryo Maezono, Masanori Tachikawa

RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B   7A-B   1498 - 1501   2006

Isotope effect on hydrogen (deuterium)-absorbing Pt clusters calculated by the multi-component molecular orbital method Reviewed

T Ishimoto, M Tachikawa, H Tokiwa, U Nagashima

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   74 ( 11 )   3112 - 3116   2005.11

Kinetic and geometrical isotope effects in hydrogen-atom transfer reaction, as calculated by the multi-component molecular orbital method Reviewed

T Ishimoto, M Tachikawa, H Tokiwa, U Nagashima

CHEMICAL PHYSICS   314 ( 1-3 )   231 - 237   2005.7

Ab initio path integral molecular dynamics simulation study on the dihydrogen bond of NH4+center dot center dot center dot BeH2

A Hayashi, M Shiga, M Tachikawa

CHEMICAL PHYSICS LETTERS   410 ( 1-3 )   54 - 58   2005.7

Ab initio path integral simulation study on O-16/O-18 isotope effect in water and hydronium ion

M Tachikawa, M Shiga

CHEMICAL PHYSICS LETTERS   407 ( 1-3 )   135 - 138   2005.5

Kinetic and geometrical isotope effects in hydrogen-atom transfer reaction: Application of multi-component MO method Reviewed

T Ishimoto, M Tachikawa, U Nagashima

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY   229   U788 - U788   2005.3

Ab initio path integral study on isotope effect of ammonia molecule

M Tachikawa, M Shiga

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY   4 ( 1 )   175 - 181   2005.3

Isotope effect in hydrogen/deuterium-absorbing Pd nanoparticles revealed by x-ray powder diffraction and by a multi-component MO method Reviewed

T Ishimoto, M Tachikawa, M Yamauchi, H Kitagawa, H Tokiwa, U Nagashima

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   73 ( 7 )   1775 - 1780   2004.7

The geometrical isotope effect of C-H center dot center dot center dot O type hydrogen bonds revealed by multi-component molecular orbital calculation Reviewed

T Udagawa, T Ishimoto, H Tokiwa, M Tachikawa, U Nagashima

CHEMICAL PHYSICS LETTERS   389 ( 4-6 )   236 - 240   2004.5

Ab initio path integral study of isotope effect of hydronium ion

M Shiga, M Tachikawa

CHEMICAL PHYSICS LETTERS   374 ( 3-4 )   229 - 234   2003.6

Analysis of isotope effect of hydrogen-absorbing Pd ultra-fine particle by X-ray powder diffraction and first principle multi-component MO calculation Reviewed

T Ishimoto, M Tachikawa, M Yamauchi, H Kitagawa, H Tokiwa, U Nagashima

CHEMICAL PHYSICS LETTERS   372 ( 3-4 )   503 - 507   2003.4

First-principle calculation on isotope effect in KH2PO4 and KD2PO4 of hydrogen-bonded dielectric materials. Approach with dynamic extended molecular orbital method Reviewed

M Tachikawa, T Ishimoto, H Tokiwa, H Kasatani, K Deguchi

FERROELECTRICS   268   3 - 9   2002

A unified scheme for ab initio molecular orbital theory and path integral molecular dynamics

M Shiga, M Tachikawa, S Miura

JOURNAL OF CHEMICAL PHYSICS   115 ( 20 )   9149 - 9159   2001.11

Evaluation of atomic integrals for hybrid Gaussian type and plane-wave basis functions via the McMurchie-Davidson recursion formula

M. Tachikawa, M. Shiga

Physical Review E - Statistical, Nonlinear, and Soft Matter Physics   64 ( 5 )   056706/1 - 056706/4   2001

Evaluation of atomic integrals for hybrid Gaussian type and plane-wave basis functions via the McMurchie-Davidson recursion formula

Masanori Tachikawa, Motoyuki Shiga

Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics   64 ( 5 )   4   2001

Ab initio molecular orbital calculation considering the quantum mechanical effect of nuclei by path integral molecular dynamics

M Shiga, M Tachikawa, S Miura

CHEMICAL PHYSICS LETTERS   332 ( 3-4 )   396 - 402   2000.12

クロム2量体正イオンの光吸収スペクトル

江頭和宏, 山田裕里佳, 北幸海, 立川仁典, 寺嵜亨

日本化学会講演予稿集   94th ( 2 )   240   2014.3

27aCH-4 Theoretical investigation of the binding of a positron to polyatomic molecules

Kita Yukiumi, Tachikawa Masanori

Meeting abstracts of the Physical Society of Japan   69 ( 1 )   173 - 173   2014.3

Ab initio Calculation for Positronic Compounds

TACHIKAWA MASANORI, KITA YUKIUMI

J. Comput. Chem. Jpn.   13 ( 1 )   83-91 (J-STAGE) - 91   2014

28pXH-5 Nuclear quantum effect on hydrogen-bonded systems

Tachikawa Masanori

Meeting abstracts of the Physical Society of Japan   68 ( 1 )   386 - 386   2013.3

クロム2量体正イオンの電子基底状態:対称性に基づいた考察

江頭和宏, 山田裕里佳, 北幸海, 立川仁典, 寺嵜亨, 寺嵜亨

分子科学討論会講演プログラム&amp;要旨(Web)   7th   ROMBUNNO.1P008 (WEB ONLY)   2013

陽電子束縛化合物の第一原理計算

立川仁典, 北幸海

日本物理学会紙   67 ( 1 )   33 - 37   2012

経路積分法による周囲環境を考慮した核酸塩基対における水素結合の解析

大道雅史, 志賀基之, 川島雪生, 立川仁典

分子科学討論会講演プログラム&amp;要旨(Web)   6th   ROMBUNNO.4P104 (WEB ONLY)   2012

核酸塩基対の水素結合における量子効果の影響

大道雅史, 小泉亮人, 志賀基之, 立川仁典

日本コンピュータ化学会年会講演予稿集   2011   6 - 7   2011.11

Ab initio経路積分分子動力学法を用いた銀水和クラスターの解析

小泉亮人, 志賀基之, 立川仁典

日本化学会講演予稿集   91st ( 2 )   464   2011.3

多成分系分子軌道法を用いたnaphthalocyanineの幾何学的同位体効果に関する理論的研究

KANEKO MASATO, UDAGAWA TARO, KITA YUKIUMI, TACHIKAWA MASANORI

横浜市立大学論叢 自然科学系列   61 ( 1/3 )   111 - 119   2011.1

新しい陽電子分子物理化学の確立 - ポジトロニクス（陽電子技術）に向けて

立川仁典, 北幸海

化学   66 ( 6 )   68 - 69   2011

概要参考、2011年は未だ6報です。 論文詳細は、 「概要」か http://www-user.yokohama-cu.ac.jp/~tachi/ をご覧下さい。

TACHIKAWA Masanori

2011

概要参考、2011年は未だ6報です。 論文詳細は、 「概要」か http://www-user.yokohama-cu.ac.jp/~tachi/ をご覧下さい。

立川 仁典

概要参考、2011年は未だ6報です。 論文詳細は、 「概要」か http://www-user.yokohama-cu.ac.jp/~tachi/ をご覧下さい。   2011

核酸塩基対の水素結合における量子効果の影響

大道雅史, 小泉亮人, 志賀基之, 立川仁典

分子科学討論会講演プログラム&amp;要旨(Web)   5th   ROMBUNNO.3P121 (WEB ONLY)   2011

23pQA-6 Recent development of multi-component molecular theories : Application to H-bonded systems and positronic molecules(Current status and future perspectives of accurate electronic structure calculations)

Tachikawa Masanori

Meeting abstracts of the Physical Society of Japan   65 ( 2 )   111 - 111   2010.8

第一原理経路積分ハイブリッドモンテカルロ法を用いたハロゲンイオン水和クラスターの解析

鈴木机倫, 志賀基之, 立川仁典

日本化学会講演予稿集   90th ( 2 )   469   2010.3

概要参考、2010年は9報です。 論文詳細は、 「概要」か http://www-user.yokohama-cu.ac.jp/~tachi/ をご覧下さい。

TACHIKAWA Masanori

2010

概要参考、2010年は9報です。 論文詳細は、 「概要」か http://www-user.yokohama-cu.ac.jp/~tachi/ をご覧下さい。

立川 仁典

概要参考、2010年は9報です。 論文詳細は、 「概要」か http://www-user.yokohama-cu.ac.jp/~tachi/ をご覧下さい。   2010

ポルフィセンの二重プロトン移動に関する理論的研究

吉川武宏, 菅原修一, 高柳敏幸, 志賀基之, 立川仁典

分子科学討論会講演プログラム&amp;要旨(Web)   4th   ROMBUNNO.4E07 (WEB ONLY)   2010

Ab initio経路積分分子動力学法を用いた銀水和クラスターの解析

小泉亮人, 志賀基之, 志賀基之, 立川仁典

分子科学討論会講演プログラム&amp;要旨(Web)   4th   ROMBUNNO.3P119 (WEB ONLY)   2010

Ab initio経路積分分子動力学法を用いた電子スペクトルの解析

杉本昌崇, 志賀基之, 立川仁典

日本物理学会講演概要集   64 ( 1 )   148   2009.3

Ab initio経路積分分子動力学法を用いた水酸化ナトリウム水和クラスターの解析

小泉亮人, 志賀基之, 立川仁典

日本物理学会講演概要集   64 ( 1 )   148   2009.3

30aPS-127 Ab initio fragment molecular orbital (FMO) analysis of the structure of the phosphoinositide-binding peptide from gelsolin

Umezaki M, Udagawa T, Tachikawa M, Sugawara H

Meeting abstracts of the Physical Society of Japan   64 ( 1 )   393 - 393   2009.3

27pSL-6 Theoretical analysis of positronium halides by multi-component quantum Monte Carlo method

Takeda Tomohiro, Kita Yukiumi, Maezono Ryo, Tachikawa Masanori

Meeting abstracts of the Physical Society of Japan   64 ( 1 )   146 - 146   2009.3

概要参考、2009年は11報です。 論文詳細は、 「概要」か http://www-user.yokohama-cu.ac.jp/~tachi/ をご覧下さい。

立川 仁典

概要参考、2009年は11報です。 論文詳細は、 「概要」か http://www-user.yokohama-cu.ac.jp/~tachi/ をご覧下さい。   2009

Ab initio経路積分ハイブリッドモンテカルロ法を用いたハロゲンイオン水和クラスターの解析

鈴木机倫, 志賀基之, 志賀基之, 立川仁典

分子科学討論会講演プログラム&amp;要旨(Web)   3rd   ROMBUNNO.4E15 (WEB ONLY)   2009

グリシン‐水クラスターについての経路積分分子動力学計算

吉川武宏, 茂木春樹, 柿崎陽, 高柳敏幸, 志賀基之, 立川仁典

分子科学討論会講演プログラム&amp;要旨(Web)   3rd   ROMBUNNO.2P121 (WEB ONLY)   2009

Ab initio経路積分分子動力学法を用いたアルカリ金属水酸化物(LiOH,NaOH,KOH)水和クラスターの解析

小泉亮人, 志賀基之, 立川仁典

分子科学討論会講演プログラム&amp;要旨(Web)   3rd   ROMBUNNO.4P102 (WEB ONLY)   2009

概要参考、2009年は11報です。 論文詳細は、 「概要」か http://www-user.yokohama-cu.ac.jp/~tachi/ をご覧下さい。

TACHIKAWA Masanori

2009

多成分分子軌道法の開発と同位体効果の解析

石元孝佳, 石元孝佳, 立川仁典, 立川仁典, 梅田宏明, 梅田宏明, 渡邊寿雄, 渡邊寿雄, 長嶋雲兵, 長嶋雲兵

日本コンピュータ化学会年会講演予稿集   2008   46   2008.9

Characters of eigenvalue problem to be solved in a large molecular orbital calculation

INADOMI Yuichi, ISHIMOTO Takayoshi, UMEDA Hiroaki, WATANABE Toshio, TACHIKAWA Masanori, NAGASHIMA Umpei

計算工学講演会論文集   13 ( 2 )   707 - 708   2008.5

Ab initio経路積分分子動力学法を用いた電子スペクトルの解析

杉本昌崇, 志賀基之, 立川仁典

日本化学会講演予稿集   88th ( 1 )   776   2008.3

経路積分法を用いた水クラスターイオンの温度依存性と同位体効果の解析

鈴木机倫, 志賀基之, 立川仁典

日本化学会講演予稿集   88th ( 1 )   197   2008.3

Analytical optimization of exponent values in protonic and deuteronic Gaussian-type functions by elimination of translational and rotational motions from multi-component molecular orbital scheme

Takayoshi Ishimoto, Masanori Tachikawa, Umpei Nagashima

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY   108 ( 3 )   472 - 481   2008.3

Ab initio interpretation of Hund's rule for the methylene molecule: Variational optimization of its molecular geometries and energy component analysis

Youhei Maruyama, Kenta Hongo, Masanori Tachikawa, Yoshiyuki Kawazoe, Hiroshi Yasuhara

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY   108 ( 4 )   731 - 743   2008.3

23pTE-3 A new Colle-Salvetti-type correlation functional for electron-nucleus correlation

Udagawa Taro

Meeting abstracts of the Physical Society of Japan   63 ( 1 )   271 - 271   2008.2

概要参考、2008年は10報です。 論文詳細は、 「概要」か http://www-user.yokohama-cu.ac.jp/~tachi/ をご覧下さい。

立川 仁典

概要参考、2008年は10報です。 論文詳細は、 「概要」か http://www-user.yokohama-cu.ac.jp/~tachi/ をご覧下さい。   2008

Ab initio経路積分分子動力学法を用いた水酸化ナトリウム水和クラスターの解析

小泉亮人, 志賀基之, 志賀基之, 立川仁典, 立川仁典

分子科学討論会講演プログラム&amp;要旨(Web)   2nd   ROMBUNNO.4P134 (WEB ONLY)   2008

Ab initio経路積分分子動力学法を用いた電子スペクトルの解析

杉本昌崇, 志賀基之, 志賀基之, 立川仁典, 立川仁典

分子科学討論会講演プログラム&amp;要旨(Web)   2nd   ROMBUNNO.3E05 (WEB ONLY)   2008

概要参考、2008年は10報です。 論文詳細は、 「概要」か http://www-user.yokohama-cu.ac.jp/~tachi/ をご覧下さい。

TACHIKAWA Masanori

2008

Conformational dependence of energy transfer rate between photochromic molecule and fluorescent dye

Satoshi Yokojima, Koutaro Ryuo, Masanori Tachikawa, Takao Kobayashi, Katsuya Kanda, Shinichiro Nakamura, Toshikazu Ebisuzaki, Tuyoshi Fukaminato, Masahiro Irie

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES   40 ( 2 )   301 - 305   2007.12

MC_MO‐Full‐CI法による水素分子のエネルギー計算

石元孝佳, 石元孝佳, 立川仁典, 立川仁典, 稲富雄一, 梅田宏明, 梅田宏明, 渡邊寿雄, 渡邊寿雄, 長嶋雲兵, 長嶋雲兵

日本コンピュータ化学会年会講演予稿集   2007   24   2007.10