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1

Theoretical Studies of Boron−Water Cluster Ions B + (H 2 O) n and Aluminum−Water Cluster Ions Al + (H 2 O) n : Isomers and Intracluster Reactions

Watanabe, Hidekazu, Iwata, Suehiro

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 589 KB

english, 1996

2

Molecular orbital studies of hydrogen bonds. V. Analysis of the hydrogen-bond energy between lower excited states of formaldehyde and water

Iwata, Suehiro., Morokuma, Keiji.

Journal:

Journal of the American Chemical Society

Year:

1973

Language:

english

File:

PDF, 1.35 MB

english, 1973

3

Analysis of hydrogen bond energies and hydrogen bonded networks in water clusters (H2O)20 and (H2O)25 using the charge-transfer and dispersion terms

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 2.12 MB

english, 2014

4

On approximating electron repulsion integrals with linear combination of atomic-electron distributions

Seiichiro Ten-No, Suehiro Iwata

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 505 KB

english, 1996

5

Does the proton-transfer reaction take place in the ground state of phenol(H2O)4 clusters?

Hidekazu Watanabe, Suehiro Iwata

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 457 KB

english, 1996

6

Noncovalent Isotope Effect for Guest Encapsulation in Self-Assembled Molecular Capsules

Takeharu Haino, Katsunori Fukuta, Hajime Iwamoto, Suehiro Iwata

Journal:

Chemistry - A European Journal

Year:

2009

Language:

english

File:

PDF, 379 KB

english, 2009

7

Noncovalent Isotope Effect for Guest Encapsulation in Self-Assembled Molecular Capsules

Takeharu Haino, Katsunori Fukuta, Hajime Iwamoto, Suehiro Iwata

Journal:

Chemistry - A European Journal

Year:

2010

File:

PDF, 61 KB

2010

8

ChemInform Abstract: Theoretical Study on Spectroscopic Properties of Positive, Neutral, and Negative Species of BCl2 and AlCl2: The Stability of the Negative Species.

Kyoung K. Baeck, Heechol Choi, Suehiro Iwata

Journal:

Year:

1999

File:

PDF, 29 KB

1999

9

Spectral density calculation by using the Chebyshev expansion

Tsutomu Ikegami, Suehiro Iwata

Journal:

Journal of Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 169 KB

english, 2002

10

Theoretical studies on the molecular dependence of bond dissociation after core excitations II: CH3CO(CH2)nCN, n = 0–3

Osamu Takahashi, Masanori Joyabu, Masaki Mitani, Ko Saito, Suehiro Iwata

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 155 KB

english, 2003

11

Application of finite-element method to the two-dimensional Schrödinger equation

Nobuyuki Sato, Suehiro Iwata

Journal:

Journal of Computational Chemistry

Year:

1988

Language:

english

File:

PDF, 797 KB

english, 1988

12

Application of the higher order finite-element method to one-dimensional Schrödinger equation

Toshiyasu Kimura, Nobuyuki Sato, Suehiro Iwata

Journal:

Journal of Computational Chemistry

Year:

1988

Language:

english

File:

PDF, 651 KB

english, 1988

13

Molecular orbital studies of hydrogen bonds. IV. Hydrogen bonds in excited states of H2CO with H2O

Suehiro Iwata, Keiji Morokuma

Journal:

Chemical Physics Letters

Year:

1973

Language:

english

File:

PDF, 415 KB

english, 1973

14

Analysis of exact valence shell hamiltonian: Nonclassical terms and molecular based parameters

Suehiro Iwata, Karl F. Freed

Journal:

Chemical Physics Letters

Year:

1976

Language:

english

File:

PDF, 843 KB

english, 1976

15

One-center two electron repulsion parameters in the π and all-valence semi-empirical theories

Journal:

Chemical Physics Letters

Year:

1978

Language:

english

File:

PDF, 548 KB

english, 1978

16

An alternative way to analyze the electron distribution in ab initio calculations

Journal:

Chemical Physics Letters

Year:

1980

Language:

english

File:

PDF, 494 KB

english, 1980

17

Active reaction subsystem CI studies of peroxy free radicals aminoperoxy radical (H2NO2)

Kizashi Yamaguchi, Suehiro Iwata

Journal:

Chemical Physics Letters

Year:

1980

Language:

english

File:

PDF, 384 KB

english, 1980

18

Valence type vacant orbitals for configuration interaction calculations

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 427 KB

english, 1981

19

Electronic and molecular structure of the water dimer cation. A theoretical study

Kenji Sato, Shinji Tomoda, Katsumi Kimura, Suehiro Iwata

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 410 KB

english, 1983

20

Direct calculation of the frequency-dependent polarizability from a Cl matrix

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 504 KB

english, 1983

21

A theoretical study of the photodissociation of acetylene in its lowest excited singlet state

Yoshihiro Osamura, Fujiko Mitsuhashi, Suehiro Iwata

Journal:

Chemical Physics Letters

Year:

1989

Language:

english

File:

PDF, 353 KB

english, 1989

22

Photodissociation of Ar+3 cluster ion

Takashi Nagata, Jun Hirokawa, Tsutomu Ikegami, Tamotsu Kondow, Suehiro Iwata

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 561 KB

english, 1990

23

Method of frequency-dependent hyperpolarizability calculation from large-scale CI matrices

Toshihiro Inoue, Suehiro Iwata

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 311 KB

english, 1990

24

An MCSCF study of the low-lying states of C2H+

Kenro Hashimoto, Suehiro Iwata, Yoshihiro Osamura

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 426 KB

english, 1990

25

Optagalvanic spectrum of the CO L′ 1 Π-B 1Σ+ (v-0) band and electronic structure of the L′ 1Σ state

Shigeyuki Sekine, Suehiro Iwata, Chiaki Hirose

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 552 KB

english, 1991

26

Theoretical study of the three isomers of the SiNO radical

Kangnian Fan, Suehiro Iwata

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 523 KB

english, 1992

27

The excimer emission spectra and the interaction potential energy of the ground and excited states of He and alkali-metal ion systems

Miyabi Hiyama, Shinkoh Nanbu, Suehiro Iwata

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 434 KB

english, 1992

28

Theoretical studies of the new radicals SiNNH and SiCOH

Kangnian Fan, Suehiro Iwata

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 608 KB

english, 1992

29

Theoretical assignment of the vibronic bands in the photoelectron spectra of N2 below 30 eV

Miyabi Hiyama, Suehiro Iwata

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 731 KB

english, 1993

30

Assignment of the photoelectron spectrum of HCl above 20 eV

Miyabi Hiyama, Suehiro Iwata

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 533 KB

english, 1993

31

Theoretical study of siliconsodium binary clusters. Geometrical and electronic structures of SinNa (n = 1–7)

Reiko Kishi, Atsushi Nakajima, Suehiro Iwata, Koji Kaya

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 387 KB

english, 1994

32

Ab initio studies on the structures and vertical electron detachment energies of copper-water negative ion clusters Cu−(H2O)n and CuOH−(H2O)n−1

Chang-Guo Zhan, Suehiro Iwata

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 485 KB

english, 1995

33

Photoionization electronic spectroscopy of AlNa

Atsushi Nakajima, Kuniyoshi Hoshino, Katsura Watanabe, Yuji Konishi, Tsuyoshi Kurikawa, Suehiro Iwata, Koji Kaya

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 405 KB

english, 1994

34

Three-center expansion of electron repulsion integrals with linear combination of atomic electron distributions

Seiichiro Ten-no, Suehiro Iwata

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 597 KB

english, 1995

35

Theoretical studies of the internal rotation of the methyl group in o-, m-, and p-fluorotoluenes and their cations

Yoko Sonoda, Suehiro Iwata

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 410 KB

english, 1995

36

Theoretical studies of the ground and low-lying excited electronic states of the early transition metal dihydrides with state averaged MC SCF method

T. Shunmei Fujii, Suehiro Iwata

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 459 KB

english, 1996

37

“Ab initio studies on structures of the hexa-coordinate phosphorus intermediate for the phosphoryl ester exchange and N → O migration reactions of dimethyloxyphosphoryl-threonine” (Chem. Phys. Letters 247 (1995) 401)1

Chang-Guo Zhan, Suehiro Iwata

Journal:

Chemical Physics Letters

Year:

1996

File:

PDF, 28 KB

1996

38

Electronic spectra and electronic structures of [2.2]paracyclophane and related compounds

Suehiro Iwata, Kiyokazu Fuke, Michiko Sasaki, Saburo Nagakura, Tetsuo Otsubo, Soichi Misumi

Journal:

Journal of Molecular Spectroscopy

Year:

1973

Language:

english

File:

PDF, 883 KB

english, 1973

39

Solution of large configuration mixing matrices arising in partitioning technique and applications to the generalized eigenvalue problem

Suehiro Iwata, Karl F. Freed

Journal:

Chemical Physics

Year:

1975

Language:

english

File:

PDF, 679 KB

english, 1975

40

Electronic absorption bandwidths of negative ions of aromatic hydrocarbons

Tsutomu Watanabe, Tadamasa Shida, Suehiro Iwata

Journal:

Chemical Physics

Year:

1976

Language:

english

File:

PDF, 788 KB

english, 1976

41

Potential energy curves of several excited states of the Ne2* excimer: Assignment of the transient absorption spectra of the excimer

Journal:

Chemical Physics

Year:

1979

Language:

english

File:

PDF, 602 KB

english, 1979

42

Breakdown of Koopmans' theorem and strong shake-up bands in the valence shell region of N2 photoelectron spectra

Nobuhiro Kosugi, Haruo Kuroda, Suehiro Iwata

Journal:

Chemical Physics

Year:

1979

Language:

english

File:

PDF, 1.21 MB

english, 1979

43

Double breakdown of Koopmans' theorem and strong correlation satellites in the He II photoelectron spectrum of O3

Nobuhiro Kosugi, Haruo Kuroda, Suehiro Iwata

Journal:

Chemical Physics

Year:

1981

Language:

english

File:

PDF, 541 KB

english, 1981

44

Excitation and dispersed fluorescence spectra of the 1B2(V)-1Σg+(X̄) transition of jet-cooled CS2

Hiroshi Kasahara, Naohiko Mikami, Mitsuo Ito, Suehiro Iwata, Isao Suzuki

Journal:

Chemical Physics

Year:

1984

Language:

english

File:

PDF, 1.32 MB

english, 1984

45

Theoretical study of the photoabsorption cross sections of HOCl and HOF

Shinkoh Nambu, Kazuto Nakata, Suehiro Iwata

Journal:

Chemical Physics

Year:

1989

Language:

english

File:

PDF, 745 KB

english, 1989

46

Potential energy surfaces of some low-lying states of fluoroformyl radical FCO

Shinkoh Nanbu, Masahiro Gomyo, Suehiro Iwata

Journal:

Chemical Physics

Year:

1994

Language:

english

File:

PDF, 1012 KB

english, 1994

47

Theoretical study of photoabsorption cross-section of water cluster anions: the size and isomer dependences

Suehiro Iwata, Feiwu Chen

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

2005

Language:

english

File:

PDF, 170 KB

english, 2005

48

The single excitation perturbation expansion theory based on the locally projected molecular orbitals for molecular interaction: Comparison with the counterpoise corrected energy

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 488 KB

english, 2006

49

Ab initio studies on structures of the hexa-coordinate phosphorus intermediate for the phosphoryl ester exchange and N → O migration reactions of dimethyloxyphosphoryl-threonine

Chang-Guo Zhan, Suehiro Iwata

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 426 KB

english, 1995

50

Portrait of diatomic FeN. A theoretical study

Andreas Fiedler, Suehiro Iwata

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 670 KB

english, 1997

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