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1

Mechanism of methanol synthesis on Cu(100) and Zn/Cu(100) surfaces: Comparative dipped adcluster model study

Hiroshi Nakatsuji, Zhen-Ming Hu

Journal:

International Journal of Quantum Chemistry

Year:

2000

Language:

english

File:

PDF, 394 KB

english, 2000

2

Discovery of a General Method of Solving the Schrödinger and Dirac Equations That Opens a Way to Accurately Predictive Quantum Chemistry

Nakatsuji, Hiroshi

Journal:

Accounts of Chemical Research

Year:

2012

Language:

english

File:

PDF, 2.50 MB

english, 2012

3

Pull-Out Bearing Capacity and Torque of Post-Installed Screw Anchor with Torque Management Device; トルク管理型あと施工アンカーの引抜き耐力とトルク耐力;

HIRAI, Toshiki, HIGASHIYAMA, Hiroshi, NAKATSUJI, Koichi, IGARASHI, Sinichi, NAGAME, Yu, DEGUCHI, Yuta

Journal:

Journal of the Society of Materials Science Japan

Year:

2018

File:

PDF, 5.64 MB

2018

4

Frontiers of Quantum Chemistry || Quantum Chemical Methods for Predicting and Interpreting Second-Order Nonlinear Optical Properties: From Small to Extended π-Conjugated Molecules

Wójcik, Marek J., Nakatsuji, Hiroshi, Kirtman, Bernard, Ozaki, Yukihiro

Year:

2018

Language:

english

File:

PDF, 563 KB

english, 2018

5

Frontiers of Quantum Chemistry || Circular Dichroism Spectroscopy with the SAC-CI Methodology: A ChiraSac Study

Wójcik, Marek J., Nakatsuji, Hiroshi, Kirtman, Bernard, Ozaki, Yukihiro

Year:

2018

Language:

english

File:

PDF, 1.64 MB

english, 2018

6

Frontiers of Quantum Chemistry || Calculation of Vibrational Spectra of Large Molecules from Their Fragments

Wójcik, Marek J., Nakatsuji, Hiroshi, Kirtman, Bernard, Ozaki, Yukihiro

Year:

2018

Language:

english

File:

PDF, 683 KB

english, 2018

7

How does the free complement wave function become accurate and exact finally for the hydrogen atom starting from the Slater and Gaussian initial functions and for the helium atom on the cusp conditions?

Hiroshi Nakatsuji, Hiroyuki Nakashima

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 153 KB

english, 2009

8

Theoretical model studies for surface-molecule interacting systems

Hiroshi Nakatsuji

Journal:

International Journal of Quantum Chemistry

Year:

1992

Language:

english

File:

PDF, 617 KB

english, 1992

9

Electronic structures and reactivities of metal-carbon multiple bonds; Schrock-type metal-carbene and metal-carbyne complexes

Ushio, Jiro, Nakatsuji, Hiroshi, Yonezawa, Teijiro

Journal:

Journal of the American Chemical Society

Year:

1984

Language:

english

File:

PDF, 1.19 MB

english, 1984

10

SOLVING THE NON-BORN-OPPENHEIMER SCHRÖDINGER EQUATION FOR THE HYDROGEN MOLECULAR ION WITH THE FREE COMPLEMENT METHOD. II. HIGHLY ACCURATE ELECTRONIC, VIBRATIONAL, AND ROTATIONAL EXCITED STATES

Nakashima, Hiroyuki, Hijikata, Yuh, Nakatsuji, Hiroshi

Journal:

The Astrophysical Journal

Year:

2013

Language:

english

File:

PDF, 762 KB

english, 2013

11

Exclusive Photothermal Heat Generation by a Gadolinium Bis(naphthalocyanine) Complex and Inclusion into Modified High-Density Lipoprotein Nanocarriers for Therapeutic Applications

Mathew, Simon, Murakami, Tatsuya, Nakatsuji, Hirotaka, Okamoto, Haruki, Morone, Nobuhiro, Heuser, John E., Hashida, Mitsuru, Imahori, Hiroshi

Journal:

Year:

2013

Language:

english

File:

PDF, 2.17 MB

english, 2013

12

Density matrix variational theory: Application to the potential energy surfaces and strongly correlated systems

Nakata, Maho, Ehara, Masahiro, Nakatsuji, Hiroshi

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 715 KB

english, 2002

13

Electronic excitation spectra of doublet anion radicals of cyanobenzene and nitrobenzene derivatives: SAC-CI theoretical studies

Nakashima, Hiroyuki, Honda, Yasushi, Shida, Tadamasa, Nakatsuji, Hiroshi

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 537 KB

english, 2015

14

Semantic sensitive tensor factorization

Nakatsuji, Makoto, Toda, Hiroyuki, Sawada, Hiroshi, Zheng, Jin Guang, Hendler, James A.

Journal:

Artificial Intelligence

Year:

2016

Language:

english

File:

PDF, 1.07 MB

english, 2016

15

Similarities and Differences between RNA and DNA Double-Helical Structures in Circular Dichroism Spectroscopy: A SAC–CI Study

Miyahara, Tomoo, Nakatsuji, Hiroshi, Sugiyama, Hiroshi

Journal:

Journal of Physical Chemistry A

Year:

2016

Language:

english

File:

PDF, 2.04 MB

english, 2016

16

Frontiers of Quantum Chemistry || Density Functional Theoretical Studies on Chemical Enhancement of Surface-Enhanced Raman Spectroscopy in Electrochemical Interfaces

Wójcik, Marek J., Nakatsuji, Hiroshi, Kirtman, Bernard, Ozaki, Yukihiro

Year:

2018

Language:

english

File:

PDF, 648 KB

english, 2018

17

Frontiers of Quantum Chemistry || Molecular Dynamics Simulations of Vibrational Spectra of Hydrogen-Bonded Systems

Wójcik, Marek J., Nakatsuji, Hiroshi, Kirtman, Bernard, Ozaki, Yukihiro

Year:

2018

Language:

english

File:

PDF, 879 KB

english, 2018

18

Frontiers of Quantum Chemistry || Frontiers of Coupled Cluster Chiroptical Response Theory

Wójcik, Marek J., Nakatsuji, Hiroshi, Kirtman, Bernard, Ozaki, Yukihiro

Year:

2018

Language:

english

File:

PDF, 544 KB

english, 2018

19

Frontiers of Quantum Chemistry || Rigorous and Empirical Approaches to Correlated Single-Particle Theories

Wójcik, Marek J., Nakatsuji, Hiroshi, Kirtman, Bernard, Ozaki, Yukihiro

Year:

2018

Language:

english

File:

PDF, 288 KB

english, 2018

20

Frontiers of Quantum Chemistry || Describing Molecules in Motion by Quantum Many-Body Methods

Wójcik, Marek J., Nakatsuji, Hiroshi, Kirtman, Bernard, Ozaki, Yukihiro

Year:

2018

Language:

english

File:

PDF, 236 KB

english, 2018

21

Frontiers of Quantum Chemistry || Transition States of Spin-State Crossing Reactions from Organometallics to Biomolecular Excited States

Wójcik, Marek J., Nakatsuji, Hiroshi, Kirtman, Bernard, Ozaki, Yukihiro

Year:

2018

Language:

english

File:

PDF, 1.22 MB

english, 2018

22

Frontiers of Quantum Chemistry || Advances in Anharmonic Methods and Their Applications to Vibrational Spectroscopies

Wójcik, Marek J., Nakatsuji, Hiroshi, Kirtman, Bernard, Ozaki, Yukihiro

Year:

2018

Language:

english

File:

PDF, 1.32 MB

english, 2018

23

Frontiers of Quantum Chemistry || Quantum Chemistry at the High Pressures: The eXtreme Pressure Polarizable Continuum Model (XP-PCM)

Wójcik, Marek J., Nakatsuji, Hiroshi, Kirtman, Bernard, Ozaki, Yukihiro

Year:

2018

Language:

english

File:

PDF, 565 KB

english, 2018

24

Frontiers of Quantum Chemistry || Warming Up Density Functional Theory

Wójcik, Marek J., Nakatsuji, Hiroshi, Kirtman, Bernard, Ozaki, Yukihiro

Year:

2018

Language:

english

File:

PDF, 602 KB

english, 2018

25

Frontiers of Quantum Chemistry || Vibrational Linear and Nonlinear Optical Properties: Theory, Methods, and Application

Wójcik, Marek J., Nakatsuji, Hiroshi, Kirtman, Bernard, Ozaki, Yukihiro

Year:

2018

Language:

english

File:

PDF, 347 KB

english, 2018

26

Frontiers of Quantum Chemistry || Nuclear Quantum Effect and H/D Isotope Effect on Hydrogen-Bonded Systems with Path Integral Simulation

Wójcik, Marek J., Nakatsuji, Hiroshi, Kirtman, Bernard, Ozaki, Yukihiro

Year:

2018

Language:

english

File:

PDF, 562 KB

english, 2018

27

Frontiers of Quantum Chemistry || Electron Communications and Chemical Bonds

Wójcik, Marek J., Nakatsuji, Hiroshi, Kirtman, Bernard, Ozaki, Yukihiro

Year:

2018

Language:

english

File:

PDF, 674 KB

english, 2018

28

Frontiers of Quantum Chemistry || Relativistic Time-Dependent Density Functional Theory for Molecular Properties

Wójcik, Marek J., Nakatsuji, Hiroshi, Kirtman, Bernard, Ozaki, Yukihiro

Year:

2018

Language:

english

File:

PDF, 723 KB

english, 2018

29

Frontiers of Quantum Chemistry || Ab Initio Molecular Dynamics Study on Photoisomerization Reactions: Applications to Azobenzene and Stilbene

Wójcik, Marek J., Nakatsuji, Hiroshi, Kirtman, Bernard, Ozaki, Yukihiro

Year:

2018

Language:

english

File:

PDF, 718 KB

english, 2018

30

Effects of Transcranial Direct Current Stimulation (tDCS) Over the Frontal Polar Area on Motor and Executive Functions in Parkinson’s Disease; A Pilot Study

Ishikuro, Koji, Dougu, Nobuhiro, Nukui, Takamasa, Yamamoto, Mamoru, Nakatsuji, Yuji, Kuroda, Satoshi, Matsushita, Isao, Nishimaru, Hiroshi, Araujo, Mariana F. P., Nishijo, Hisao

Journal:

Frontiers in Aging Neuroscience

Year:

2018

Language:

english

File:

PDF, 1.63 MB

english, 2018

31

Solving the Schrödinger equation of hydrogen molecules with the free-complement variational theory: essentially exact potential curves and vibrational levels of the ground and excited states of the Σ symmetry

Kurokawa, Yusaku I., Nakashima, Hiroyuki, Nakatsuji, Hiroshi

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 4.87 MB

english, 2019

32

Theoretical studies on the catalytic activity of Ag surface for the oxidation of olefins

Hiroshi Nakatsuji, Zhen-Ming Hu, Hiromi Nakai

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 394 KB

english, 1997

33

CASSCF study of bonding in NiCO and FeCO

Xin Xu, Xin Lü, Nanqin Wang, Qianer Zhang, Masahiro Ehara, Hiroshi Nakatsuji

Journal:

International Journal of Quantum Chemistry

Year:

1999

Language:

english

File:

PDF, 236 KB

english, 1999

34

Roles of proteins in the electron transfer in the photosynthetic reaction center of Rhodopseudomonas viridis: bacteriopheophytin to ubiquinone

Hiroyuki Ito, Hiroshi Nakatsuji

Journal:

Journal of Computational Chemistry

Year:

2001

Language:

english

File:

PDF, 202 KB

english, 2001

35

Relativistic effects and the halogen dependencies in the 13C chemical shifts of CH4−nIn, CH4−nBrn, CCl4−nIn, and CBr4−nIn (n=0–4)

Shuhei Fukawa, Masahiko Hada, Ryoichi Fukuda, Shinji Tanaka, Hiroshi Nakatsuji

Journal:

Journal of Computational Chemistry

Year:

2001

Language:

english

File:

PDF, 187 KB

english, 2001

36

Electron transfer in the c-type cytochrome subunit of the photosynthetic reaction center of Rhodopseudomonas viridis: ab initio theoretical study

Yuhki Ohtsuka, Kazufumi Ohkawa, Hiroshi Nakatsuji

Journal:

Journal of Computational Chemistry

Year:

2001

Language:

english

File:

PDF, 174 KB

english, 2001

37

Cover Picture: Eur. J. Org. Chem. 12/2002

Shin'ichi Nakatsuji, Masako Mizumoto, Hiroshi Ikemoto, Hiroki Akutsu, Jun-ichi Yamada

Journal:

European Journal of Organic Chemistry

Year:

2002

Language:

english

File:

PDF, 133 KB

english, 2002

38

Preparation and Properties of Organic Radical Compounds with Mesogenic Cores

Shin'ichi Nakatsuji, Masako Mizumoto, Hiroshi Ikemoto, Hiroki Akutsu, Jun-ichi Yamada

Journal:

European Journal of Organic Chemistry

Year:

2002

Language:

english

File:

PDF, 153 KB

english, 2002

39

Spin–spin coupling between the two unpaired electrons in bis(tetrathiafulvalenyl)ketone dications

Prof. Toyonari Sugimoto, Seiji Yamaga, Makoto Nakai, Prof. Hiroshi Nakatsuji, Prof. Jun Yamauchi, Hideo Fujita, Prof. Hideo Fukutome, Dr. Atsushi Ikawa, Hideo Mizouchi, Prof. Yasushi Kai, Dr. Nobuko K

Journal:

Advanced Materials

Year:

1993

Language:

english

File:

PDF, 350 KB

english, 1993

40

ChemInform Abstract: Circular Dichroism and Absorption Spectroscopy for Three-Membered Ring Compounds Using Symmetry-Adapted Cluster-Configuration Interaction (SAC-CI) Method

Tomoo Miyahara, Jun-ya Hasegawa, Hiroshi Nakatsuji

Journal:

Year:

2010

File:

PDF, 12 KB

2010

41

ChemInform Abstract: General, Robust, and Stereocomplementary Preparation of α,β-Disubstituted α,β-Unsaturated Esters.

Hidefumi Nakatsuji, Hiroshi Nishikado, Kanako Ueno, Yoo Tanabe

Journal:

Year:

2010

File:

PDF, 69 KB

2010

42

ChemInform Abstract: Mild, Efficient, and Robust Method for Stereocomplementary Iron-Catalyzed Cross-Coupling Using (E)- and (Z)-Enol Tosylates.

Hiroshi Nishikado, Hidefumi Nakatsuji, Kanako Ueno, Ryohei Nagase, Yoo Tanabe

Journal:

Year:

2011

File:

PDF, 59 KB

2011

43

Color Tuning in Photofunctional Proteins

Jun-ya Hasegawa, Kazuhiro J. Fujimoto, Hiroshi Nakatsuji

Journal:

Year:

2011

Language:

english

File:

PDF, 1.21 MB

english, 2011

44

Pluripotency of reprogrammed somatic genomes in embryonic stem hybrid cells

Masako Tada, Asuka Morizane, Hironobu Kimura, Hiroshi Kawasaki, Justin F.X. Ainscough, Yoshiki Sasai, Norio Nakatsuji, Takashi Tada

Journal:

Developmental Dynamics

Year:

2003

Language:

english

File:

PDF, 1.68 MB

english, 2003

45

Establishment of embryonic stem cell lines from cynomolgus monkey blastocysts produced by IVF or ICSI

Hirofumi Suemori, Takashi Tada, Ryuzo Torii, Yoshihiko Hosoi, Kinji Kobayashi, Hiroshi Imahie, Yasushi Kondo, Akira Iritani, Norio Nakatsuji

Journal:

Developmental Dynamics

Year:

2001

Language:

english

File:

PDF, 936 KB

english, 2001

46

Electronic excitations of the green fluorescent protein chromophore in its protonation states: SAC/SAC-CI study

Abhijit K. Das, Jun-Ya Hasegawa, Tomoo Miyahara, Masahiro Ehara, Hiroshi Nakatsuji

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 163 KB

english, 2003

47

Quasirelativistic study of 125Te nuclear magnetic shielding constants and chemical shifts

Masahiko Hada, Jian Wan, Ryoichi Fukuda, Hiroshi Nakatsuji

Journal:

Journal of Computational Chemistry

Year:

2001

Language:

english

File:

PDF, 123 KB

english, 2001

48

On the reversible O2 binding of the Fe–porphyrin complex

Hiroyuki Nakashima, Jun-Ya Hasegawa, Hiroshi Nakatsuji

Journal:

Journal of Computational Chemistry

Year:

2006

Language:

english

File:

PDF, 250 KB

english, 2006

49

On the O2 binding of Fe–porphyrin, Fe–porphycene, and Fe–corrphycene complexes

Hiroyuki Nakashima, Jun-ya Hasegawa, Hiroshi Nakatsuji

Journal:

Journal of Computational Chemistry

Year:

2006

Language:

english

File:

PDF, 337 KB

english, 2006

50

Excited states of GFP chromophore and active site studied by the SAC-CI method: Effect of protein-environment and mutations

Jun-Ya Hasegawa, Kazuhiro Fujimoto, Ben Swerts, Tomoo Miyahara, Hiroshi Nakatsuji

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 441 KB

english, 2007

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