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1

Efficient computation of sparse matrix functions for large scale electronic structure calculations: The CheSS library

Mohr, Stephan, Dawson, William, Wagner, Michael, Caliste, Damien, Nakajima, Takahito, Genovese, Luigi

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 3.06 MB

english, 2017

2

Early prediction of triple negative breast cancer response to cisplatin treatment using diffusion-weighted MRI and 18F-FDG-PET

Nguyen-Thu, Huong, Hanaoka, Hirofumi, Nakajima, Takahito, Yamaguchi, Aiko, Nguyen-Cong, Tien, Kartamihardja, A. Adhipatria P., Tsushima, Yoshito

Journal:

Year:

2018

Language:

english

File:

PDF, 1.53 MB

english, 2018

3

Study of hydrogen bond dynamics in Nylon 6 crystals using IR spectroscopy and molecular dynamics focusing on the differences between α and γ crystal forms

Brela, Mateusz Z., Wójcik, Marek J., Boczar, Marek, Onishi, Erika, Sato, Harumi, Nakajima, Takahito, Ozaki, Yukihiro

Journal:

International Journal of Quantum Chemistry

Year:

2018

Language:

english

File:

PDF, 1.24 MB

english, 2018

4

Theoretical modelling of biomolecular systems I. Large-scale QM/MM calculations of hydrogen-bonding networks of the oxygen evolving complex of photosystem II

Shoji, Mitsuo, Isobe, Hiroshi, Yamanaka, Shusuke, Umena, Yasufumi, Kawakami, Keisuke, Kamiya, Nobuo, Shen, Jian-Ren, Nakajima, Takahito, Yamaguchi, Kizashi

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 2.33 MB

english, 2015

5

The Douglas–Kroll–Hess Approach

Nakajima, Takahito, Hirao, Kimihiko

Journal:

Chemical Reviews

Year:

2012

Language:

english

File:

PDF, 1.71 MB

english, 2012

6

Massively parallel sparse matrix function calculations with NTPoly

Dawson, William, Nakajima, Takahito

Journal:

Computer Physics Communications

Year:

2017

Language:

english

File:

PDF, 609 KB

english, 2017

7

Nonadiabatic one-electron transfer mechanism for the O–O bond formation in the oxygen-evolving complex of photosystem II

Shoji, Mitsuo, Isobe, Hiroshi, Shigeta, Yasuteru, Nakajima, Takahito, Yamaguchi, Kizashi

Journal:

Chemical Physics Letters

Year:

2018

Language:

english

File:

PDF, 2.28 MB

english, 2018

8

The Born-Oppenheimer molecular simulations of infrared spectra of crystalline poly-(R)-3-hydroxybutyrate with analysis of weak C H⋯O C hydrogen bonds

Brela, Mateusz Z., Boczar, Marek, Wójcik, Marek J., Sato, Harumi, Nakajima, Takahito, Ozaki, Yukihiro

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 1.80 MB

english, 2017

9

Accurate relativistic Gaussian basis sets determined by the third-order Douglas–Kroll approximation with a finite-nucleus model

Nakajima, Takahito, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 297 KB

english, 2002

10

Visible-Light-Induced Metal-/Photocatalyst-Free CâH Bond Imidation of Arenes

Kuribara, Takahito, Nakajima, Masaya, Nemoto, Tetsuhiro

Journal:

Organic Letters

Year:

2020

File:

PDF, 1.87 MB

2020

11

Surface-Functionalized Biodegradable Nanoparticles Consisting of Amphiphilic Graft Polymers Prepared by Radical Copolymerization of 2-Methylene-1,3-Dioxepane and Macromonomers

Asoh, Taka-Aki, Nakajima, Takahito, Matsuyama, Takuya, Kikuchi, Akihiko

Journal:

Year:

2015

Language:

english

File:

PDF, 2.16 MB

english, 2015

12

[IEEE 2007 IEEE International Interconnect Technology Conferencee - Burlingame, CA, USA (2007.06.4-2007.06.6)] 2007 IEEE International Interconnect Technology Conferencee - Development of an Eco-friendly Copper Interconnect Cleaning Process

Uozumi, Yoshihiro, Nakajima, Takahito, Matsumura, Tsuyoshi, Yoshimizu, Yasuhito, Tomita, Hiroshi

Year:

2007

Language:

english

File:

PDF, 559 KB

english, 2007

13

Relativistic quantum Monte Carlo method using zeroth-order regular approximation Hamiltonian

Nakatsuka, Yutaka, Nakajima, Takahito, Nakata, Maho, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 651 KB

english, 2010

14

Formation of Bundle Assemblies of Stereoregular Polymers in Thermal Solid-State Polymerization of 7,7,8,8-Tetrakis(aryloxycarbonyl)- p -quinodimethanes

Itoh, Takahito, Morita, Erica, Takakura, Ryohei, Nakajima, Hiroto, Uno, Takahiro, Kubo, Masataka, Tohnai, Norimitsu, Miyata, Mikiji

Journal:

Year:

2016

Language:

english

File:

PDF, 6.96 MB

english, 2016

15

Large-scale QM/MM calculations of the CaMn4O5 cluster in the oxygen-evolving complex of photosystem II: Comparisons with EXAFS structures

Shoji, Mitsuo, Isobe, Hiroshi, Nakajima, Takahito, Yamaguchi, Kizashi

Journal:

Chemical Physics Letters

Year:

2016

Language:

english

File:

PDF, 1.37 MB

english, 2016

16

Electron-nucleus cusp correction scheme for the relativistic zeroth-order regular approximation quantum Monte Carlo method

Nakatsuka, Yutaka, Nakajima, Takahito, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 932 KB

english, 2010

17

Effects of Heteroatoms on Electronic States of Divanadium-Substituted γ-Keggin-type Polyoxometalates

Uehara, Kazuhiro, Miyachi, Takuya, Nakajima, Takahito, Mizuno, Noritaka

Journal:

Inorganic Chemistry

Year:

2014

Language:

english

File:

PDF, 6.60 MB

english, 2014

18

Dielectric-dependent screened Hartree–Fock exchange potential and Slater-formula with Coulomb-hole interaction for energy band structure calculations

Shimazaki, Tomomi, Nakajima, Takahito

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 409 KB

english, 2014

19

Shock-induced right ventricular pacing failure caused by a short circuit: Uncommon but life-threatening complication of the Riata lead

Morishima, Itsuro, Nakajima, Hiroshi, Tsuboi, Hideyuki, Yokoyama, Yumiko, Naito, Kazuhiro, Sone, Takahito

Journal:

HeartRhythm Case Reports

Year:

2015

Language:

english

File:

PDF, 1.17 MB

english, 2015

20

Ab initio computations of zero-field splitting parameters and effective exchange integrals for single-molecule magnets (Mn 12 - and Mn 11 Cr-acetate clusters)

Sano, Shinsuke, Kawakami, Takashi, Yoshimura, Shohei, Shoji, Mitsuo, Yamanaka, Shusuke, Okumura, Mitsutaka, Nakajima, Takahito, Yamaguchi, Kizashi

Journal:

Year:

2017

Language:

english

File:

PDF, 3.42 MB

english, 2017

21

Impact of lateral boundary errors on the simulation of clouds with a non-hydrostatic regional climate model

Uchida, Junya, Mori, Masato, Hara, Masayuki, Satoh, Masaki, Goto, Daisuke, Kataoka, Takahito, Suzuki, Kentaroh, Nakajima, Teruyuki

Journal:

Monthly Weather Review

Year:

2017

Language:

english

File:

PDF, 4.25 MB

english, 2017

22

UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV) 2 O 2 (NHCHCO 2 ) 4 : Scope and applicability of Heisenberg model

Kawakami, Takashi, Miyagawa, Koichi, Sharma, Sandeep, Saito, Toru, Shoji, Mitsuo, Yamada, Satoru, Yamanaka, Shusuke, Okumura, Mitsutaka, Nakajima, Takahito, Yamaguchi, Kizashi

Journal:

Journal of Computational Chemistry

Year:

2018

Language:

english

File:

PDF, 1.44 MB

english, 2018

23

IR Spectra of Crystalline Nucleobases: Combination of Periodic Harmonic Calculations with Anharmonic Corrections Based on Finite Models

Beć, Krzysztof B., Grabska, Justyna, Czarnecki, Mirosław A., Huck, Christian W., Wójcik, Marek J., Nakajima, Takahito, Ozaki, Yukihiro

Journal:

Journal of Physical Chemistry B

Year:

2019

Language:

english

File:

PDF, 3.72 MB

english, 2019

24

Quantum Chemical Study on the Multi-Electron Transfer of Keggin-Type Polyoxotungstate Anions: The Relation of Redox Potentials to the Bond Valence ofâÂµ4-O-W

TAKAZAKI, Aki, EDA, Kazuo, OSAKAI, Toshiyuki, NAKAJIMA, Takahito

Journal:

Journal of Computer Chemistry Japan

Year:

2017

File:

PDF, 602 KB

2017

25

Diagnostic performance of artificial intelligence to identify deeply invasive colorectal cancer on non-magnified plain endoscopic images

Nakajima, Yuki, Zhu, Xin, Nemoto, Daiki, Li, Qin, Guo, Zhe, Katsuki, Shinichi, Hayashi, Yoshikazu, Utano, Kenichi, Aizawa, Masato, Takezawa, Takahito, Sagara, Yuichi, Shibukawa, Goro, Yamamoto, Hirono

Journal:

Endoscopy International Open

Year:

2020

File:

PDF, 891 KB

2020

26

Analytical energy gradient of the ground, excited, ionized and electron-attached states calculated by the SAC/SAC-CI method

Takahito Nakajima, Hiroshi Nakatsuji

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 75 KB

english, 1997

27

Extended Douglas–Kroll transformations applied to the relativistic many-electron Hamiltonian

Nakajima, Takahito, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 367 KB

english, 2003

28

Dynamic fluorescent imaging with indocyanine green for monitoring the therapeutic effects of photoimmunotherapy

Ali, Towhid, Nakajima, Takahito, Sano, Kohei, Sato, Kazuhide, Choyke, Peter L., Kobayashi, Hisataka

Journal:

Contrast Media & Molecular Imaging

Year:

2014

Language:

english

File:

PDF, 1.91 MB

english, 2014

29

Evaluation of bone scan index change over time on automated calculation in bone scintigraphy

Shintawati, Rini, Achmad, Arifudin, Higuchi, Tetsuya, Shimada, Hirotaka, Hirasawa, Hiromi, Arisaka, Yukiko, Takahashi, Ayako, Nakajima, Takahito, Tsushima, Yoshito

Journal:

Annals of Nuclear Medicine

Year:

2015

Language:

english

File:

PDF, 4.34 MB

english, 2015

30

From C 60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes

Chan, Bun, Kawashima, Yukio, Katouda, Michio, Nakajima, Takahito, Hirao, Kimihiko

Journal:

Journal of the American Chemical Society

Year:

2016

Language:

english

File:

PDF, 1.47 MB

english, 2016

31

Proton dynamics in crystalline tropolone studied by Born-Oppenheimer molecular simulations

Brela, Mateusz Z., Wójcik, Marek J., Boczar, Marek, Witek, Łukasz J., Yonehara, Takehiro, Nakajima, Takahito, Ozaki, Yukihiro

Journal:

Chemical Physics Letters

Year:

2018

Language:

english

File:

PDF, 2.98 MB

english, 2018

32

Modification of oligonucleotides with weak basic residues via the 2′- O -carbamoylethyl linker for improving nuclease resistance without loss of duplex stability and antisense activity

Masaki, Yoshiaki, Yamamoto, Keishi, Yoshida, Keita, Maruyama, Atsuya, Tomori, Takahito, Iriyama, Yusuke, Nakajima, Hiroyuki, Kanaki, Tatsuro, Seio, Kohji

Journal:

Organic & Biomolecular Chemistry

Year:

2019

Language:

english

File:

PDF, 752 KB

english, 2019

33

A comparison of the hydrogen bond interaction dynamics in the adenine and thymine crystals: BOMD and spectroscopic study

Brela, Mateusz Z., Klimas, Oskar, Boczar, Marek, Nakajima, Takahito, WÃ³jcik, Marek J.

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Year:

2020

File:

PDF, 2.29 MB

2020

34

A dual-level approach to four-component relativistic density-functional theory

Wataru Mizukami, Takahito Nakajima, Kimihiko Hirao, Takeshi Yanai

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 234 KB

english, 2011

35

Energy gradient method for the ground, excited, ionized, and electron-attached states calculated by the SAC (symmetry-adapted cluster)/SAC–CI (configuration interaction) method

Takahito Nakajima, Hiroshi Nakatsuji

Journal:

Chemical Physics

Year:

1999

Language:

english

File:

PDF, 142 KB

english, 1999

36

The relativistic effect on energies of light elements: a RESC-BOP study

Susumu Yanagisawa, Takahito Nakajima, Takao Tsuneda, Kimihiko Hirao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 103 KB

english, 2001

37

Immediatein vivotarget-specific cancer cell death after near infrared photoimmunotherapy

Makoto Mitsunaga, Takahito Nakajima, Kohei Sano, Gabriela Kramer-Marek, Peter L Choyke, Hisataka Kobayashi

Journal:

Year:

2012

Language:

english

File:

PDF, 854 KB

english, 2012

38

Theoretical study of the electronic ground state of iron(II) porphine. II

Choe, Yoong-Kee, Nakajima, Takahito, Hirao, Kimihiko, Lindh, Roland

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 353 KB

english, 1999

39

Linear-scaling multipole-accelerated Gaussian and finite-element Coulomb method

Watson, Mark A., Kurashige, Yuki, Nakajima, Takahito, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 634 KB

english, 2008

40

Full geometry optimizations of the CaMn4O4 model cluster for the oxygen evolving complex of photosystem II

Shoji, Mitsuo, Isobe, Hiroshi, Nakajima, Takahito, Yamaguchi, Kizashi

Journal:

Chemical Physics Letters

Year:

2015

Language:

english

File:

PDF, 824 KB

english, 2015

41

Electron-Enhanced Vibrational Spectroscopy: A Theoretical Approach

YUI, Hiroharu, NAKAJIMA, Takahito, HIRAO, Kimihiko, SAWADA, Tsuguo

Journal:

Analytical Sciences

Year:

2008

Language:

english

File:

PDF, 469 KB

english, 2008

42

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

Kawashima, Yukio, Sawada, Keisuke, Nakajima, Takahito, Tachikawa, Masanori

Journal:

Journal of Computational Chemistry

Year:

2018

Language:

english

File:

PDF, 1.45 MB

english, 2018

43

Jetting from cavitation bubbles due to multiple shockwaves

Supponen, Outi, Akimura, Takahito, Minami, Tomoya, Nakajima, Tomoki, Uehara, Satoshi, Ohtani, Kiyonobu, Kaneko, Toshiro, Farhat, Mohamed, Sato, Takehiko

Journal:

Applied Physics Letters

Year:

2018

Language:

english

File:

PDF, 1.17 MB

english, 2018

44

Relativistic and correlated calculations on the ground and excited states of ThO

Paulovič, Jozef, Nakajima, Takahito, Hirao, Kimihiko, Lindh, Roland, Malmqvist, Per Åke

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 359 KB

english, 2003

45

Use of a Combined CT-Angiography System for Demonstration of Correlative Anatomy during Embolotherapy for Hepatocellular Carcinoma

Ishijima, Hideyuki, Koyama, Yoshinari, Aoki, Jun, Kawano, Tsuyoshi, Nakajima, Takahito, Ishizaka, Hiroshi, Endo, Keigo

Journal:

Journal of Vascular and Interventional Radiology

Year:

1999

Language:

english

File:

PDF, 7.77 MB

english, 1999

46

An ab initio study of excited states of U and UF

Fedorov, Dmitri G., Nakajima, Takahito, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 301 KB

english, 2003

47

The relativistic complete active-space second-order perturbation theory with the four-component Dirac Hamiltonian

Abe, Minori, Nakajima, Takahito, Hirao, Kimihiko

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 441 KB

english, 2006

48

Analyses on Thiophene-Based Donor–Acceptor Semiconducting Polymers toward Designing Optical and Conductive Properties: A Theoretical Perspective

Matsui, Toru, Imamura, Yutaka, Osaka, Itaru, Takimiya, Kazuo, Nakajima, Takahito

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 2.13 MB

english, 2016

49

Clinicopathological Characteristics, Surgery and Survival Outcomes of Patients with Duodenal Gastrointestinal Stromal Tumors

Sugase, Takahito, Takahashi, Tsuyoshi, Nakajima, Kiyokazu, Hirota, Seiichi, Masuzawa, Toru, Nishida, Toshirou, Kimura, Yutaka, Miyazaki, Yasuhiro, Makino, Tomoki, Kurokawa, Yukinori, Yamasaki, Makoto,

Journal:

Year:

2016

Language:

english

File:

PDF, 153 KB

english, 2016

50

Distribution and clearance of retained gadolinium in the brain: differences between linear and macrocyclic gadolinium based contrast agents in a mouse model

Kartamihardja, A. Adhipatria P., Nakajima, Takahito, Kameo, Satomi, Koyama, Hiroshi, Tsushima, Yoshito

Journal:

British Journal of Radiology

Year:

2016

Language:

english

File:

PDF, 961 KB

english, 2016

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