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Journal papers
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Efficient and stable method of searching for optimum structures of
molecules containing cyclic parts
H. Nakano, T. Nakajima, and S. Obara
Chem. Phys. Lett. 177, 458-462 (1991)
[Abstract]
[PDF]
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Convergence property of multireference many-body perturbation
theory analyzed by the use of a norm of effective
Hamiltonian
H. Nakano and S. Obara
Theor. Chim. Acta, 86, 369-377 (1993)
[Abstract]
[PDF]
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Quasidegenerate perturbation theory with multiconfigurational
self-consistent-field reference functions
H. Nakano
J. Chem. Phys. 99, 7983-7992 (1993)
[Abstract]
[PDF]
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MCSCF reference quasidegenerate perturbation theory with
Epstein-Nesbet partitioning
H. Nakano
Chem. Phys. Lett. 207, 372-378 (1993)
[Abstract]
[PDF]
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Multireference Moller-Plesset perturbation treatment for
valence and Rydberg excited states of benzene
K. Hirao, H. Nakano, and T. Hashimoto
Chem. Phys. Lett. 235, 430-435 (1995)
[Abstract]
[PDF]
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Study of low-lying electronic states of ozone by
multireference Moller-Plesset perturbation method
T. Tsuneda, H. Nakano, and K. Hirao
J. Chem. Phys. 103, 6520-6528 (1995)
[Abstract]
[PDF]
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Theoretical study of the excitation spectra of five-membered
ring compounds: Cyclopentadiene, furan, and pyrrole
H. Nakano, T. Tsuneda, T. Hashimoto, and K. Hirao
J. Chem. Phys. 104, 2312-2320 (1996)
[Abstract]
[PDF]
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Theoretical study of the singlet and triplet pi -> pi*
excited states of polyacenes: Benzene and naphthalene
H. Hashimoto, H. Nakano, and K. Hirao
J. Chem. Phys. 104, 6244-6258 (1996)
[Abstract]
[PDF]
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A complete active space valence bond (CASVB) method
K. Hirao, H. Nakano, K. Nakayama, and M. Dupuis
J. Chem. Phys. 105, 9227-9239 (1996)
[Abstract]
[PDF]
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Transition state barrier height for H2CO ->
H2 + CO reaction by multireference Moller-Plesset
perturbation theory
H. Nakano, K. Nakayama, K. Hirao, and M. Dupuis
J. Chem. Phys. 106, 4912-4917 (1997)
[Abstract]
[PDF]
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Theoretical study of the pi -> pi* excited states of linear
polyene radical cations and dications
Y. Kawashima, K. Nakayama, H. Nakano, and K. Hirao
Chem. Phys. Lett. 267, 82-90 (1997)
[Abstract]
[PDF]
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Theoretical study of the pi -> pi* excited states of linear
polyenes: The energy gap between 11Bu
and 21Ag states and their character
K. Nakayama, H. Nakano, and K. Hirao
Int. J. Quantum Chem. 66, 157-175 (1998)
[Abstract]
[PDF]
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Ring opening of silacyclobutane
M. S. Gordon, T. J. Barton, and H. Nakano
J. Am. Chem. Soc. 119, 11966-11973 (1997)
[Abstract]
[PDF]
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A complete active valence bond method with nonorthogonal
orbitals
K. Hirao, H. Nakano, and K. Nakayama
J. Chem. Phys. 107, 9966-9974 (1997)
[Abstract]
[PDF]
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Analytic energy gradients for multiconfigurational
self-consistent field second-order quasidegenerate
perturbation theory (MC-QDPT)
H. Nakano, K. Hirao, and M. S. Gordon
J. Chem. Phys. 108, 5660-5669 (1998)
[Abstract]
[PDF]
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Theoretical study of valence and Rydberg excited states of
benzene revisited
T. Hashimoto, H. Nakano, and K. Hirao
J. Mol. Struct. (Theochem),
451 (Huzinaga Special Issue), 25-33 (1998)
[Abstract]
[PDF]
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Theoretical study of the valence pi -> pi* excited states of
polyacenes: anthracene and naphthacene
Y. Kawashima, T. Hashimoto, H. Nakano, and K. Hirao
Theor. Chem. Acc. 102 (Fukui Memorial Issue), 49-64
(1999)
[Abstract]
[PDF]
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Theoretical study of electronic and geometric structures of a
series of lanthanide trihalaides LnX3 (Ln = La-Lu;
X = Cl, F)
T. Tsuchiya, T. Taketsugu, H. Nakano, and K. Hirao
J. Mol. Struct. (Theochem), 461-462 (Morokuma
Special Issue), 203-222 (1999)
[Abstract]
[PDF]
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Complete active space valence bond method applied to chemical
reactions
H. Nakano, K. Nakayama, and K. Hirao
J. Mol. Struct. (Theochem),
461-462 (Morokuma Special Issue), 55-69 (1999)
[Abstract]
[PDF]
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Theoretical study of the electronic ground state of Iron (II)
porphine
Y.-K. Choe, T. Hashimoto, H. Nakano, and K. Hirao
Chem. Phys. Lett. 295, 380-388 (1998)
[Abstract]
[PDF]
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A study of FeCO+ with correlated wavefunctions
K. R. Glaesemann, M. S. Gordon, and H. Nakano
Phys. Chem. Chem. Phys. 1, 967-976 (1999)
[Abstract]
[PDF]
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Theoretical study of the Q and B bands of free-base,
magnesium, and zinc porphyrins, and their derivatives
T. Hashimoto, Y.-K. Choe, H. Nakano, and K. Hirao
J. Phys. Chem. A 103, 1894-1904 (1999)
[Abstract]
[PDF]
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Fluorescence and photoinversion reactions in solutions of
chiral diaryl sulfoxides with various sizes of aromatic
rings
Y. Tsurutani, S. Machida, K. Horie, Y. Kawashima, H. Nakano,
and K. Hirao
J. Photochem. Photobiol. A: Chem. 122, 161-168 (1999)
[Abstract]
[PDF]
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New algorithm for electron repulsion integrals oriented to
the general contraction scheme
T. Yanai, K. Ishida, H. Nakano, and K. Hirao
Int. J. Quantum Chem. 76, 396-406 (2000)
[Abstract]
[PDF]
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A quasi-complete active space self-consistent field
method
H. Nakano and K. Hirao
Chem. Phys. Lett. 317, 90-96 (2000)
[Abstract]
[PDF]
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Stability of multiply charged anions of lanthanide
hexafluorides LnF62- and
LnF63- (Ln=Ce to Lu)
K. Takeda, T. Tsuchiya, H. Nakano, T. Taketsugu, and
K. Hirao
J. Mol. Struct. (Theochem) (Fraga Special Issue), 537,
107-115 (2001)
[Abstract]
[PDF]
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On the performance of diagrammatic complete active space
perturbation theory
Y.-K. Choe, J. P. Finley, H. Nakano, and K. Hirao
J. Chem. Phys. 113, 7773-7778 (2000)
[Abstract]
[PDF]
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Second-order quasi-degenerate perturbation theory with
quasi-complete active space self-consistent field
reference functions
H. Nakano, J. Nakatani, and K. Hirao
J. Chem. Phys. 114, 1133-1141 (2001)
[Abstract]
[PDF]
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Synthesis, Structure, and Reactions of
(Acylimino)triaryl-lambda5-bismuthanes: First
Comparative Study of the (Acylimino)pnictorane Series
Y. Matano, H. Nomura, H. Suzuki, M. Shiro, and H. Nakano
J. Am. Chem. Soc. 123, 10954-10965 (2001)
[Abstract]
[PDF]
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Multireference Moller-Plesset perturbation theory using
spin-dependent orbital energies
Y. Kobayashi, H. Nakano, and K. Hirao
Chem. Phys. Lett. 336, 529-535 (2001)
[Abstract]
[PDF]
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Quasi-degenerate perturbation theory with general
multiconfiguration self-consistent field reference
functions
H. Nakano, R. Uchiyama, and K. Hirao
J. Comput. Chem. 23, 1166-1175 (2002)
[Abstract]
[PDF]
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Maximum radius of convergence perturbation theory: test
calculations on Be, Ne, H2 and HF
K. Yokoyama, H. Nakano, K. Hirao, and J. P. Finley
Theor. Chem. Acc. 110, 185-189 (2003)
[Abstract]
[PDF]
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Multireference perturbation theory with optimized
partitioning. I. Theoretical and computational aspects
H. A. Witek, H. Nakano, and K. Hirao
J. Chem. Phys. 118, 8197-8206 (2003)
[Abstract]
[PDF]
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Multireference Perturbation Theory with Optimized
Partitioning. II. Applications to Molecular Systems
H. A. Witek, H. Nakano, and K. Hirao
J. Comput. Chem. 24, 1390-1400 (2003)
[Abstract]
[PDF]
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A non-orthogonal Kohn-Sham method using partially fixed
molecular orbitals
K. Sorakubo, T. Yanai, K. Nakayama, M. Kamiya,
H. Nakano, and K. Hirao
Theor. Chem. Acc. 110, 328-337 (2003)
[Abstract]
[PDF]
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Templating Effects on the Mineralization of Layered Inorganic
Compounds: (1) Density Functional Calculations of the
Formation of Single-Layered Magnesium Hydroxide as a Brucite
Model
H. Sato, A. Morita, K. Ono, H. Nakano, N. Wakabayashi, and
A. Yamagishi
Langmuir 19, 7120-7126 (2003)
[Abstract]
[PDF]
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The Most Stable Structure of SiC3 Studied by
Multireference Perturbation Theory with General
Multiconfiguration Self-Consistent Field Reference Functions
Y. Kurashige, H. Nakano, and K. Hirao
J. Phys. Chem. A 108, 3064-3067 (2004)
[Abstract]
[PDF]
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Selective Catalytic Reduction of Nitric Oxide by Ammonia: The
Activation Mechanism
Y. Kobayashi, N. Tajima, H. Nakano, and K. Hirao
J. Phys. Chem. B 108, 12264-12266 (2004)
[Abstract]
[PDF]
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Diverse Structures and Remarkable Oxidizing Ability of
Triarylbismuthane Oxides. Comparative Study on the Structure
and Reactivity of a Series of Triarylpnictogen Oxides
Y. Matano, H. Nomura, T. Hisanaga, H. Nakano, M. Shiro, and
H. Imahori
Organometallics 23, 5471-5480 (2004)
[Abstract]
[PDF]
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The pi->pi* excited states of long linear polyenes studied by
the CASCI-MRMP method
Y. Kurashige, H. Nakano, Y. Nakao, and K. Hirao
Chem. Phys. Lett. 400, 425-429 (2004)
[Abstract]
[PDF]
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A Microscopic Model for Helical Twisting Power by the Optical
Isomers of an Octahedral Metal Complex
H. Sato, A. Yamagishi, J. Yoshida, H. Nakano, and N. Hoshino
Jpn. J. Appl. Phys. 44, 4067-4072 (2005)
[Abstract]
[PDF]
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Internal rotation of methyl group in 2- and
1-methylanthracene studied by electronic spectroscopy and DFT
calculations
M. Nakagaki, E. Nishi, K. Sakota, K. Nishi, H. Nakano, and
H. Sekiya
Chem. Phys. 316, 178-184 (2005)
[Abstract]
[PDF]
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Relativistic quasidegenerate perturbation theory with
four-component general multiconfiguration reference
functions
M. Miyajima, Y. Watanabe, and H. Nakano
J. Chem. Phys. 124, 044101/1-9 (2006)
[Abstract]
[PDF]
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A study of the ground state of manganese dimer using
quasidegenerate perturbation theory
S. Yamamoto, H. Tatewaki, H. Moriyama, and H. Nakano
J. Chem. Phys. 124, 124302/1-8 (2006)
[Abstract]
[PDF]
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A model two-dimensional potential for internal rotation of
9-methylanthracene studied by electronic spectroscopy and DFT
calculations
M. Nakagaki, E. Nishi, K. Sakota, H. Nakano, H. Sekiya
Chem. Phys. 328, 190-196 (2006)
[Abstract]
[PDF]
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Synthesis of Hybrid Phosphorus-Containing Porphyrin
Y. Matano, T. Nakabuchi, T. Miyajima, H. Imahori, and H. Nakano
Org. Lett. 8, 5713-5716 (2006)
[Abstract]
[PDF]
[Supporting info.]
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Effect of removing the no-virtual-pair approximation on
the correlation energy of the He isoelectronic sequence
Y. Watanabe, H. Nakano, and H. Tatewaki
J. Chem. Phys. 126, 174105/1-8 (2007)
[Abstract]
[PDF]
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Heavy mass effect on excited-state double-proton transfer in
the 7-azaindole dimer by Cl substitution
X. Zhang, Y. Komoto, K. Sakota, M. Nakagaki, H. Nakano,
T. Shinmyozu, and H. Sekiya
Chem. Phys. Lett. 441, 176-180 (2007)
[Abstract]
[PDF]
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Efficient implementation of relativistic and non-relativistic
quasidegenerate perturbation theory with general
multiconfigurational reference functions
R. Ebisuzaki, Y. Watanabe, and H. Nakano
Chem. Phys. Lett. 442, 164-169 (2007)
[Abstract]
[PDF]
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Remarkable suppression of the excited-state double-proton
transfer in the 7-azaindole dimer due to substitution of the
dimethylamino group studied by electronic spectroscopy in the
gas phase
X. Zhang, Y. Komoto, K. Sakota, M. Nakagaki, T. Shinmyozu,
S. Nanbu, H. Nakano, and H. Sekiya
Chem. Phys. Lett. 443, 194-198 (2007)
[Abstract]
[PDF]
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Synthesis and Aggregation Behavior of
meso-Sulfinylporphyrins: Evaluation of S-Chirality Effects on
the Self-Organization to S-Oxo-Tethered Cofacial Porphyrin
Dimers
Y. Matano, T. Shinokura, K. Matsumoto, H. Imahori, and
H. Nakano
Chem. Asian J. 2, 1417-1429 (2007)
[Abstract]
[PDF]
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Electronic Structure of LaF+ and LaF from
Frozen-Core Four-Component Relativistic Multiconfigurational
Quasidegenerate Perturbation Theory
H. Moriyama, Y. Watanabe, H. Nakano, and H. Tatewaki
J. Phys. Chem. A 112, 2683-2692 (2008)
[Abstract]
[PDF]
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Monophosphaporphyrins: Oxidative pi-Extension at the
Peripherally Fused Carbocycle of the Phosphaporphyrin Ring
Y. Matano, M. Nakashima, T. Nakabuchi, H. Imahori,
S. Fujishige, and H. Nakano
Org. Lett. 10, 553-556 (2008)
[Abstract]
[PDF]
[Supporting info.]
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Electronic structure of CeF from frozen-core four-component
relativistic multiconfigurational quasidegenerate
perturbation theory
H. Tatewaki, S. Yamamoto, Y. Watanabe, and H. Nakano
J. Chem. Phys. 128, 214901/1-8 (2008)
[Abstract]
[PDF]
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Redox-Coupled Complexation of 23-Phospha-21-thiaporphyrin
with Group 10 Metals: A Convenient Access to Stable
Core-Modified Isophlorin-Metal Complexes
Y. Matano, T. Nakabuchi, S. Fujishige, H. Nakano, and
H. Imahori
J. Am. Chem. Soc. 130, 16446-16447 (2008)
[Abstract]
[PDF]
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Molecular spinors suitable for four-component relativistic
correlation calculations: studies of LaF+ and LaF
using multiconfigurational quasi-degenerate perturbation
theory
H. Moriyama, H. Tatewaki, Y. Watanabe, and H. Nakano
Int. J. Quantum Chem. 109, 1898-1904 (2009)
[Abstract]
[PDF]
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Low-Lying excited states of 7-aminocoumarin derivatives: A
theoretical study
T. Sakata, Y. Kawashima, and H. Nakano
Int. J. Quantum Chem. 109, 1940-1949 (2009)
[Abstract]
[PDF]
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Valence-bond description of chemical reactions on
Born-Oppenheimer molecular dynamics trajectories
N. Noguchi and H. Nakano
J. Chem. Phys. 130, 154309/1-11 (2009)
[Abstract]
[PDF]
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Synthesis and Reactions of Phosphaporphyrins: Reconstruction of
pi-Skeleton Triggered by Oxygenation of a Core Phosphorus Atom
T. Nakabuchi, M. Nakashima, S. Fujishige, H. Nakano,
Y. Matano, and H. Imahori
J. Org. Chem. 75, 375-389 (2010)
[Abstract]
[PDF]
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Electronic structure of LaO based on frozen-core
four-component relativistic multiconfigurational
quasidegenerate perturbation theory
H. Moriyama, Y. Watanabe, H. Nakano, S. Yamamoto, and
H. Tatewaki
J. Chem. Phys. 132, 124310/1-9 (2010)
[Abstract]
[PDF]
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Effect of removing the no-virtual pair approximation on the
correlation energy of the He isoelectronic
sequence. II. Point nuclear charge model
Y. Watanabe, H. Nakano, and H. Tatewaki
J. Chem. Phys. 132, 124105/1-7 (2010)
[Abstract]
[PDF]
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Low-Lying Excited States of C120 and C151: A Multireference
Perturbation Theory Study
T. Sakata, Y. Kawashima, and H. Nakano
J. Phys. Chem. A 114, 12363-12368 (2010)
[Abstract]
[PDF]
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Solvent effect on the absorption spectra of coumarin 120 in
water: A combined quantum mechanical and molecular mechanical
study
T. Sakata, Y. Kawashima, and H. Nakano
J. Chem. Phys. 134, 014501/1-11 (2011)
[Abstract]
[PDF]
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Identification of geometrical isomers using vibrational
circular dichroism spectroscopy: a series of mixed-ligand
complexes of diamagnetic Co(III) ions
H. Sato, H. Uno, and H. Nakano
Dalton Trans. 40, 1332-1337 (2011); DOI: 10.1039/C0DT01342K
[Abstract]
[PDF]
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Parallel Implementation of the Four-Component Relativistic
Quasidegenerate Perturbation Theory with General
Multiconfigurational Reference Functions
R. Ebisuzaki, Y. Watanabe, Y. Kawashima, and H. Nakano
J. Chem. Theory Comp. 7 (4), 998-1005 (2011)
[Abstract]
[PDF]
[doi:10.1021/ct2000205]
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A combined quantum mechanical and molecular mechanical method
using modified generalized hybrid orbitals: implementation
for electronic excited states
Y. Kawashima, H. Nakano, J. Jung, and S. Ten-no
Phys. Chem. Chem. Phys. 13, 11731-11738 (2011)
[Abstract]
[PDF]
[doi:10.1039/c1cp20438f]
Review articles, conference papers, and books
- Multireference Moller-Plesset method: Accurate description of
electronic states and their chemical interpretation
H. Nakano, M. Yamanishi, and K. Hirao
Trends in Chem. Phys. 6, 167-214 (1997)
[Abstract]
- Analytic energy gradients for second-order multireference
perturbation theory
H. Nakano, N. Otsuka, and K. Hirao
Recent Advances in Computational Chemistry, Vol. 4, Recent
Advances in Multireference Methods, edited by K. Hirao
(World Scientific, Singapore, 1999), pp. 131-160
[Abstract]
[PDF]
- Recent Advances in Multireference Moller-Plesset Method
K. Hirao, K. Nakayama, T. Nakajima, and H. Nakano
Computational Chemistry, Vol. 4, edited by
J. Lesczynski, (World Scientific, Singapore, 1999),
pp. 227-270
[Abstract]
- Research activities of the theoretical chemistry group at the
University of Tokyo
H. Nakano, T. Nakajima, T. Tsuneda, and K. Hirao
J. Mol. Struct. (Theochem) 573, 91-128 (2001)
[Abstract]
[PDF]
- Complete active space valence bond (CASVB) method and its
application to chemical reactions
H. Nakano, K. Sorakubo, K. Nakayama, and K. Hirao
Valence Bond Theory, Theoretical and Computational
Chemistry, Vol. 10, edited by D. L. Cooper (Elsevier,
Amsterdam, 2001), pp. 55-77
[Abstract]
[PDF]
- Recent Advances in Electronic Structure Theory
T. Nakajima, T. Tsuneda, H. Nakano, and K. Hirao
J. Theor. Comput. Chem. 1, 109-136 (2002)
[Abstract]
[PDF]
- UTChem - A Program for ab initio Quantum Chemistry
T. Yanai, H. Nakano, T. Nakajima, T. Tsuneda, S. Hirata,
Y. Kawashima, Y. Nakao, M. Kamiya, H. Sekino, and
K. Hirao
Proceedings of Computational Science - ICCS 2003,
Lecture Notes in Computer Science, Vol. 2660, edited by
P. M. A. Sloot, D. Abramson, A. Bogdanov, J. J. Dongarra,
A. Zomaya, and Y. Gorbachev (Springer-Verlag, Berlin, 2003),
pp. 84-95
[Abstract]
[PDF]
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Recent Advances in Multireference-Based Perturbation
Theory
H. Nakano and K. Hirao
Bull. Korean Chem. Soc. 24, 812-816 (2003)
[Abstract]
[PDF]
- Molecular orbital method and linear algebra (in Japanese)
H. Nakano
Handbook of Applied Mathematics, edited by
T. Fujiwara, K. Hirao, T. Hisada, and K. Hirose (Maruzen,
Tokyo, 2005), pp. 321-331
- Recent advances in ab initio, density functional theory, and
relativistic electronic structure theory
H. Nakano, T. Nakajima, T. Tsuneda, and K. Hirao
Theory and Applications of Computational Chemistry: The
First 40 Years, edited by C. E. Dykstra, G. Frenking,
K. S. Kim, and G. E. Scuseria (Elsevier, 2005). pp. 507-557
[Abstract]
[PDF (reproduced from a photocopy)]
- Multireference Perturbation Theory with Four-Component
General Multiconfigurational Reference Functions
H. Nakano
Recent Progress in Computational Sciences and Engineering
(Proceedings of the International Conferenece of Computational
Methods in Sciences and Engineering 2006),
Lecture Notes on Computer and Computational Sciences, Vol. 7,
edited by T. Simons and G. Maroulis (Brill Academic Publishers,
Leiden, 2006) pp. 931-934
[Abstract]
[PDF]
- Study on Chemical Reactivity Control of Liquid Sodium -
Development of Nano-Fluid and its Property, and Applicability
to FBR Plant
J. Saito, K. Ara, K. Sugiyama, H. Kitagawa, H. Nakano,
K. Ogata, N. Yoshioka
ICONE16: Proceeding of the 16th International Conference on
Nuclear Engineering - 2008, Vol 1, pp. 559-563
- New Sampling Scheme for Combined Quantum Mechanical and
Molecular Mechanical Simulation
T. Sakata, Y. Kawashima, and H. Nakano
Kyushu University Global-COE program, Science for Future
Molecular Systems, Journal 3, 13-20 (2009)
[Abstract]
[PDF]
- Multireference theory (in Japanese)
H. Nakano
Computational Science of Molecular Systems--Dynamics and
Structure of many-electron and many-atom systems--,
Computational Science and Engineering Vol.6 edited by
M. Sasai (Kyoritsu, Tokyo, 2010), pp. 71-95
- Efficient and Accurate Approximation to Relativistic
Multireference Perturbation Theory
S. Suzuki, R. Ebisuzaki, Y. Kawashima, Y. Watanabe, and
H. Nakano
Kyushu University Global-COE Program, Science for Future
Molecular Systems, Journal, 5, 41-43 (2012)