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

Physical chemistry chemical physics : PCCP, 2014-06, Vol.16 (23), p.1131-11317

Iwata, Suehiro

2014

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Dispersion energy evaluated by using locally projected occupied and excited molecular orbitals for molecular interaction

The Journal of chemical physics, 2011-09, Vol.135 (9), p.094101-094101-12

Iwata, Suehiro

2011

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Ab Initio Studies of Aromatic Excimers Using Multiconfiguration Quasi-Degenerate Perturbation Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-07, Vol.115 (26), p.7687-7699

2011

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Absolutely Local Occupied and Excited Molecular Orbitals in the Third-Order Single Excitation Perturbation Theory for Molecular Interaction

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-08, Vol.114 (33), p.8697-8704

Iwata, Suehiro

2010

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Absolutely Local Excited Orbitals in the Higher Order Perturbation Expansion for the Molecular Interaction

The journal of physical chemistry. B, 2008-12, Vol.112 (50), p.16104-16109

Iwata, Suehiro

2008

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Cooperative Roles of Charge Transfer and Dispersion Terms in Hydrogen-Bonded Networks of (H2O) n , n = 6, 11, and 16

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-08, Vol.117 (30), p.6641-6651

2013

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

Chemistry : a European journal, 2009-12, Vol.15 (48), p.13286-13290

2009

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Electronic origin of the dependence of hydrogen bond strengths on nearest-neighbor and next-nearest-neighbor hydrogen bonds in polyhedral water clusters (H2O)n, n = 8, 20 and 24

Physical chemistry chemical physics : PCCP, 2016, Vol.18 (29), p.19746-19756

2016

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Ab Initio Molecular Orbital Study on the Excited States of [2.2]‑, [3.3]‑, and Siloxane-Bridged Paracyclophanes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-10, Vol.116 (41), p.10194-10202

2012

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Energy analysis of weak electron-donor-acceptor complexes and water clusters with the perturbation theory based on the locally projected molecular orbitals: charge-transfer and dispersion terms

Physical chemistry chemical physics : PCCP, 2012-06, Vol.14 (21), p.7787-7794

Iwata, Suehiro

2012

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Perturbation expansion theory corrected from basis set superposition error. I. Locally projected excited orbitals and single excitations

The Journal of chemical physics, 2004-02, Vol.120 (8), p.3555-3562

2004

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Perturbation expansion theory corrected from basis set superposition error II. Charge transfer, pair correlationand dispersion terms

Theoretical chemistry accounts, 2006-11, Vol.117 (1), p.137-144

2006

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Geometric and electronic structures of silicon–sodium binary clusters. I. Ionization energy of SinNam

The Journal of chemical physics, 1997-08, Vol.107 (8), p.3056-3070

1997

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On the connection between the reference interaction site model integral equation theory and the partial wave expansion of the molecular Ornstein–Zernike equation

The Journal of chemical physics, 1999-09, Vol.111 (11), p.4865-4868

1999

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Density functional crystal orbital study on the normal vibrations of polyacetylene and polymethineimine

The Journal of chemical physics, 1997-12, Vol.107 (23), p.10075-10084

1997

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

Chemical physics letters, 2006-11, Vol.431 (1), p.204-209

Iwata, Suehiro

2006

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Dipole-bound and interior electrons in water dimer and trimer anions: ab initio MO studies

Chemical physics letters, 1998-05, Vol.287 (5), p.553-562

1998

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Hydrogen-Bonded Networks in Hydride Water Clusters, F–(H2O) n and Cl–(H2O) n : Cubic Form of F–(H2O)7 and Cl–(H2O)7

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-10, Vol.119 (40), p.10241-10253

2015

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Theoretical Studies of Group 1 Metal Complexes with Hydrogen Fluoride, M(HF) n , M = Li, Na, and K: A New Type of Electrides

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-08, Vol.111 (31), p.7499-7503

Iwata, Suehiro

2007

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Electronic origin of the dependence of hydrogen bond strengths on nearest-neighbor and next-nearest-neighbor hydrogen bonds in polyhedral water clusters (H2O)n, n = 8, 20 and 24Electronic supplementary information (ESI) available: The xyz files (cubic_W8.xyz.zip) the ball-and-stick figures for the cubic (H2O)8 are available. See DOI: 10.1039/c6cp02487d

2016-07

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Hydrogen-Bonded Networks in Hydride Water Clusters, F super(-)(H sub(2)O) sub(n) and Cl super(-)(H sub(2)O) sub(n): Cubic Form of F super(-)(H sub(2)O) sub(7) and Cl super(-)(H sub(2)O) sub(7)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-10, Vol.119 (40), p.10241-10253

2015

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Theoretical study of multidimensional proton tunneling in the excited state of tropolone

The Journal of chemical physics, 2000-04, Vol.112 (14), p.6322-6328

2000

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Cooperative Roles of Charge Transfer and Dispersion Terms in Hydrogen-Bonded Networks of (H sub(2)O) sub(n), n = 6, 11, and 16

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-08, Vol.117 (30), p.6641-6651-6641-6651

2013

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Ab Initio Hartree−Fock and Density Functional Studies on the Structures and Vibrations of an Infinite Hydrogen Fluoride Polymer

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1998-10, Vol.102 (43), p.8426-8436

1998

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Geometric and electronic structures of silicon–sodium binary clusters. II. Photoelectron spectroscopy of SinNam− cluster anions

The Journal of chemical physics, 1997-12, Vol.107 (23), p.10029-10043

1997

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

Dispersion energy evaluated by using locally projected occupied and excited molecular orbitals for molecular interaction

Ab Initio Studies of Aromatic Excimers Using Multiconfiguration Quasi-Degenerate Perturbation Theory

Absolutely Local Occupied and Excited Molecular Orbitals in the Third-Order Single Excitation Perturbation Theory for Molecular Interaction

Absolutely Local Excited Orbitals in the Higher Order Perturbation Expansion for the Molecular Interaction

Cooperative Roles of Charge Transfer and Dispersion Terms in Hydrogen-Bonded Networks of (H2O) n , n = 6, 11, and 16

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

Electronic origin of the dependence of hydrogen bond strengths on nearest-neighbor and next-nearest-neighbor hydrogen bonds in polyhedral water clusters (H2O)n, n = 8, 20 and 24

Ab Initio Molecular Orbital Study on the Excited States of [2.2]‑, [3.3]‑, and Siloxane-Bridged Paracyclophanes

Energy analysis of weak electron-donor-acceptor complexes and water clusters with the perturbation theory based on the locally projected molecular orbitals: charge-transfer and dispersion terms

Perturbation expansion theory corrected from basis set superposition error. I. Locally projected excited orbitals and single excitations

Perturbation expansion theory corrected from basis set superposition error II. Charge transfer, pair correlationand dispersion terms

Geometric and electronic structures of silicon–sodium binary clusters. I. Ionization energy of SinNam

On the connection between the reference interaction site model integral equation theory and the partial wave expansion of the molecular Ornstein–Zernike equation

Density functional crystal orbital study on the normal vibrations of polyacetylene and polymethineimine

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

Dipole-bound and interior electrons in water dimer and trimer anions: ab initio MO studies

Hydrogen-Bonded Networks in Hydride Water Clusters, F–(H2O) n and Cl–(H2O) n : Cubic Form of F–(H2O)7 and Cl–(H2O)7

Theoretical Studies of Group 1 Metal Complexes with Hydrogen Fluoride, M(HF) n , M = Li, Na, and K: A New Type of Electrides

Hydrogen-Bonded Networks in Hydride Water Clusters, F super(-)(H sub(2)O) sub(n) and Cl super(-)(H sub(2)O) sub(n): Cubic Form of F super(-)(H sub(2)O) sub(7) and Cl super(-)(H sub(2)O) sub(7)

Theoretical study of multidimensional proton tunneling in the excited state of tropolone

Cooperative Roles of Charge Transfer and Dispersion Terms in Hydrogen-Bonded Networks of (H sub(2)O) sub(n), n = 6, 11, and 16

Ab Initio Hartree−Fock and Density Functional Studies on the Structures and Vibrations of an Infinite Hydrogen Fluoride Polymer

Geometric and electronic structures of silicon–sodium binary clusters. II. Photoelectron spectroscopy of SinNam− cluster anions

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