論文発表

2015

  1. D. Murdock, R. A. Ingle, I. V. Sazanovich, I. P. Clark, Y. Harabuchi, T. Taketsugu, S. Maeda, A. J. Orr-Ewing, M. N. R. Ashfold, Contrasting Ring-opening Propensities in UV-excited α-pyrone and Coumarin., Phys. Chem. Chem. Phys., (in press).

  2. Y. Nagahata, S. Maeda, H. Teramoto, T. Horiyama, T. Taketsugu, T. Komatsuzaki, Deciphering Timescale Hierarchy in Reaction Networks., J. Phys. Chem. B, (in press).

  3. Y. Sumiya, Y. Nagahata, T. Komatsuzaki, T. Taketsugu, S. Maeda, Kinetic Analysis for the Multistep Profiles of Organic Reactions: Significance of the Conformational Entropy on the Rate Constants of the Claisen Rearrangement., J. Phys. Chem. A, (in press).

  4. J. Kawano, S. Maeda, T. Nagai, Effect of Mg2+ Incorporation on the Structure of Calcium Carbonate Clusters: Investigation by the Anharmonic Downward Distortion Following Method., Phys. Chem. Chem. Phys., (in press).

  5. S. Suzuki, S. Maeda, K. Morokuma, Exploration of Quenching Pathway of Multiluminescent Acenes Using the GRRM Strategy With the SF-TDDFT Method., J. Phys. Chem. A, (in press).

  6. Y. Harabuchi, Y. Ono, S. Maeda, T. Taketsugu, Response to "Comment on 'Analyses Analyses of Bifurcation of Reaction Pathways on a Global Reaction Route Map: A Case Study of Gold Cluster Au5'" [J. Chem. Phys. XXX, XXXXX (2015)], J. Chem. Phys., (in press).

  7. Y. Harabuchi, Y. Ono, S. Maeda, T. Taketsugu, K. Keipert, M. S. Gordon, Non-Totally Symmetric Trifurcation of an SN2 Reaction Pathway., J. Comput. Chem., (in press).

  8. M. N. Ryazantsev, A. Jamal, S. Maeda, K. Morokuma, Global Investigation of Potential Energy Surfaces for the Pyrolysis of C1-C3 Hydrocarbons: Toward the Development of Detailed Kinetic Models from First Principles., Phys. Chem. Chem. Phys., 2015, 17, 27789-27805.

  9. Y. Harabuchi, T. Taketsugu, S. Maeda, Exploration of Minimum Energy Conical Intersection Structures of Small Polycyclic Aromatic Hydrocarbons: Toward an Understanding of the Size Dependence of Fluorescence Quantum Yields., Phys. Chem. Chem. Phys., 2015, 17, 22561-22565.

  10. H. Tokoyama, H. Yamakado, S. Maeda, K. Ohno, Isomers of Benzene on Its Global Network of Reaction Pathways., Bull. Chem. Soc. Jpn., 2015, 88, 1284-1290.

  11. Y. Harabuchi, Y. Ono, S. Maeda, T. Taketsugu, Analyses of Bifurcation of Reaction Pathways on a Global Reaction Route Map: A Case Study of Gold Cluster Au5., J. Chem. Phys., 2015, 143, 014301 (7 pages).

  12. S. A. Moteki, H. Maruyama, K. Nakayama, H.-B. Li, G. Petrova, S. Maeda, K. Morokuma, K. Maruoka, Positive Effect of Water in Asymmetric Direct Aldol Reactions with Primary Amine Organocatalyst: Experimental and Computational Studies., Chem. Asian J., 2015, 10, 2112-2116.

  13. R. Uematsu, E. Yamamoto, S. Maeda, H. Ito, T. Taketsugu, Reaction Mechanism of the Anomalous Formal Nucleophilic Borylation of Organic Halides with Silylborane: Combined Theoretical and Experimental Studies., J. Am. Chem. Soc., 2015, 137, 4090-4099.

  14. S. Maeda, T. Taketsugu, K. Ohno, K. Morokuma, (Perspective) From Roaming Atoms to Hopping Surfaces: Mapping Out Global Reaction Routes in Photochemistry., J. Am. Chem. Soc., 2015, 137, 3433-3445.

  15. M. Gao, A. Lyalin, M. Takagi, S. Maeda, T. Taketsugu, Reactivity of Gold Clusters in the Regime of Structural Fluxionality., J. Phys. Chem. C, 2015, 119, 11120-11130.

  16. P. Farahani, S. Maeda, J. S. Francisco, M. Lundberg, Mechanisms for Breakdown of Halomethanes through Reactions with Ground State Cyano Radicals., ChemPhysChem, 2015, 16, 181-190.

  17. S. Maeda, Y. Harabuchi, Y. Ono, T. Taketsugu, K. Morokuma, (Review) Intrinsic Reaction Coordinate: Calculation, Bifurcation, and Automated Search., Int. J. Quant. Chem., 2015, 115, 258-269. This article is part of a special issue "Theoretical Chemistry in Japan".

2014

    1. S. Maeda, Y. Harabuchi, T. Taketsugu, K. Morokuma, Systematic Exploration of Minimum Energy Conical Intersection Structures near the Franck-Condon Region., J. Phys. Chem. A, 2014, 118 (51), 12050-12058 (DOI: 10.1021/jp507698m).This article is part of the David R. Yarkony Festschrift special issue.

    2. S. Maeda, T. Taketsugu, K. Morokuma, K. Ohno, (Award Account) Anharmonic Downward Distortion Following for Automated Exploration of Quantum Chemical Potential Energy Surfaces., Bull. Chem. Soc. Jpn., 2014, 87 (12), 1315–1334 (doi:10.1246/bcsj.20140189).

    3. M. Isegawa, F. Liu, S. Maeda, K. Morokuma, Complete active space second order perturbation theory (CASPT2) study of N(2D) + H2O reaction paths on D1 and D0 potential energy surfaces: direct and roaming pathways., J. Chem. Phys., 2014, 141 (15), No. 154303 (9 pages) (doi: 10.1063/1.4897633).

    4. G. Luo, Y. Luo, S. Maeda, J. Qu, Z. Hou, K. Ohno, Theoretical Mechanistic Studies on Methyltrioxorhenium-Catalyzed Olefin Cyclopropanation: Stepwise Transfer of a Terminal Methylene Group., Organometallics, 2014, 33 (14), 3840–3846.

    5. M. Isegawa, F. Liu, S. Maeda, K. Morokuma, Ab Initio Reaction Pathways for Photodissociation and Isomerization of Nitromethane on Four Singlet Potential Energy Surfaces with Three Roaming Paths., J. Chem. Phys., 2014, 140, 244310/1-12.

    6. 前田理、畑中美穂、植松遼平、武次徹也、諸熊奎治、「人工力誘起反応法による化学反応経路の自動探索：有機合成化学への応用と展望」、有機合成化学協会誌、2014, 72 (5), 567-579. 5月特集号「有機合成における新技術・新手法」

    7. G. Zeng, S. Maeda, T. Taketsugu, S. Sakaki, Catalytic Transfer Hydrogenation by Trivalent Phosphorus Compound: Phosphorus-Ligand Cooperation Pathway or PIII/PV Redox Pathway?, Angew. Chem. Int. Ed., 2014, 126, 4721-4725.

    8. H. Tokoyama, H. Yamakado, S. Maeda, K. Ohno, Exploration of Isomers of Benzene by GRRM/SCC-DFTB., Chem. Lett., 2014, 43, 702-704.

    9. M. Isegawa, S. Maeda, D. J. Tantillo, K. Morokuma, Predicting Pathways for Terpene Formation from First Principles – Routes to Known and New Sesquiterpenes., Chem. Sci., 2014, 5, 1555-1560.

    10. M. Gao, A. Lyalin, S. Maeda, T. Taketsugu, Application of Automated Reaction Path Search Methods to a Systematic Search of Single-Bond Activation Pathways Catalyzed by Small Metal Clusters: A Case Study on H-H Activation by Gold., J. Chem. Theory Comput., 2014, 10, 1623-1630.

    11. Y. Harabuchi, S. Maeda, T. Taketsugu, K. Ohno, A Direct Channel of the Water Gas Shift Reaction in Gas Phase., Chem. Lett., 2014, 43, 193-195.

  1. 前田理、「反応経路自動探索法の開発と気相および有機反応への応用」、分子シミュレーション研究会会誌アンサンブル、2014, 16 (1), 22-28. 「特集：反応経路探索」

  2. S. Maeda, T. Taketsugu, K. Morokuma, Exploring Transition State Structures for Intramolecular Pathways by the Artificial Force Induced Reaction Method, J. Comput. Chem., 2014, 35 (2), 166-173.

    1. R. Uematsu, S. Maeda, T. Taketsugu, Multiple Reaction Pathways Operating in the Mechanism of Vinylogous Mannich-type Reaction Activated by a Water Molecule., Chem. Asian J., 2014, 9 (1), 305-312.

2013

    1. W. Piao, S. Tsuda, Y. Tanaka, S. Maeda, F. Liu, S. Takahashi, Y. Kushida, T. Komatsu, T. Ueno, T. Terai, T. Nakazawa, M. Uchiyama, K. Morokuma, T. Nagano, K. Hanaoka, Development of a New Class of Azo-based Fluorescence Probes to Detect Different Levels of Hypoxia., Angew. Chem. Int. Ed., 2013, 52 (49), 13028-13032.

    2. Y. Harabuchi, S. Maeda, T. Taketsugu, N. Minezawa, K. Morokuma, Automated Search for Minimum Energy Conical Intersection Geometries between the Lowest Two Singlet States S0/S1-MECIs by the Spin-Flip TDDFT Method., J. Chem. Theory Comput., 2013, 9 (9), 4116-4123.

    3. H.-Y. Xiao, S. Maeda, K. Morokuma, Theoretical Study on the Photodissociation of Methylamine Involving S1, T1, and S0 States., J. Phys. Chem. A, 2013, 117 (28), 5757-5764.

    4. M. Hatanaka, S. Maeda, K. Morokuma, Sampling of Transition States for Predicting Diastereoselectivity Using Automated Search Method—Aqueous Lanthanide-Catalyzed Mukaiyama Aldol Reaction, J. Chem. Theory Comput., 2013,9 (7), 2882-2886.

    5. S. Maeda, T. Taketsugu, K. Morokuma, Exploring Pathways of Photoaddition Reactions by Artificial Force Induced Reaction Method: A Case Study on the Paternò–Büchi Reaction., Z. Phys. Chem., 2013, 227 (11), 1421-1433.

    6. H.-Y. Xiao, S. Maeda, K. Morokuma, A CASPT2 Study of Photodissociation Pathways of Ketene., J. Phys. Chem. A, 2013, 117 (32), 7001-7008. This article is part of the Joel M. Bowman Festschrift special issue.

    7. 前田理、（解説）「量子化学計算による反応設計を目指して―反応経路自動探索「GRRM」」、化学、2013, 68 (3), 12-16.

    8. S. Maeda, K. Ohno, K. Morokuma, (Perspective) Systematic Exploration of the Mechanism of Chemical Reactions: the Global Reaction Route Mapping (GRRM) Strategy by the ADDF and AFIR Methods., Phys. Chem. Chem. Phys.,2013, 15 (11), 3683-3701.

    9. P. S. Krstic, J. P. Allain, C. N. Taylor, J. Dadras, S. Maeda, K. Morokuma, J. Jakowski, A. Allouche, C. H. Skinner, Deuterium Uptake in Magnetic-fusion Devices with Lithium-conditioned Carbon Walls., Phys. Lev. Lett., 2013, 110 (10), 105001 (5 pages).

    10. B. Fu, J. M. Bowman, H.-Y. Xiao, S. Maeda, K. Morokuma, Quasiclassical Trajectory Studies of the Photodissociation Dynamics of NO3 from the D0 and D1 Potential Energy Surfaces., J. Chem. Theory Comput., 2013, 9 (7), 2882-2886.

    11. 前田理、（最前線）「化学反応経路を自動探索する」、ファルマシア、2013, 49 (2), 106-110.

2012

    1. 前田理、（原子衝突のキーワード）「ローミング経路」、原子衝突学会誌（しょうとつ）、2012, 9 (6), 17.

    2. S. Maeda, E. Abe, M. Hatanaka, T. Taketsugu, K. Morokuma, Exploring Potential Energy Surfaces of Large Systems with Artificial Force Induced Reaction Method in Combination with ONIOM and Microiteration., J. Chem. Theory Comput., 2012, 8 (12), 5058-5063. This article is part of the Berny Schlegel Festschrift special issue.

    3. H.-Y. Xiao, S. Maeda, K. Morokuma, Global ab Initio Potential Energy Surfaces for Low-Lying Doublet States of NO3., J. Chem. Theory Comput., 2012, 8 (8), 2600-2605.

    4. S. Maeda, T. Taketsugu, K. Morokuma, Automated Exploration of Photolytic Channels of HCOOH: Conformational Memory via Excited-State Roaming., J. Phys. Chem. Lett., 2012, 3 (14), 1900-1907.

    5. M. P. Grubb, M. L. Warter, H.-Y. Xiao, S. Maeda, K. Morokuma, S. W. North, No Straight Path: Roaming in Both Ground- and Excited-State Photolytic Channels of NO3 → NO + O2., Science, 2012, 335 (6072), 1075-1078.

  1. P. S. Krstic, J. P. Allain, A. Allouche, J. Jakowski, J. Dadras, C. N. Taylor, Z. Yang, K. Morokuma, S. Maeda, Dynamics of Deuterium Retention and Sputtering of Li–C–O Surfaces., Fusion Eng. Des., 2012, 87 (10), 1732-1736.

  2. S. Maeda, K. Morokuma, Toward Predicting Full Catalytic Cycle Using Automatic Reaction Path Search Method: A Case Study on HCo(CO)3-Catalyzed Hydroformylation., J. Chem. Theory Comput., 2012, 8, 380-385.

  3. Y. Matsuda, K. Hoki, S. Maeda, K.-i. Hanaue, K. Ohta, K. Morokuma, N. Mikami, A. Fujii, Experimental and Theoretical Investigations of Isomerization Reactions of Ionized Acetone and Its Dimer., Phys. Chem. Chem. Phys., 2012,14, 712-719.

    1. S. Maeda, K. Ohno, K. Morokuma, (Review) Exploring Multiple Potential Energy Surfaces: Photochemistry of Small Carbonyl Compounds., Adv. Phys. Chem., 2012, 2012, 268124 (13 pages). This paper is part of a special issue on "Accurate Potential Energy Surfaces and Beyond: Chemical Reactivity, Binding, Long-Range Interactions, and Spectroscopy".

2011

    1. N. S. Shuman, T. M. Miller, J. F. Friedman, A. A. Viggiano, S. Maeda, K. Morokuma, Temperature Dependences of Rate Coefficients for Electron Catalyzed Mutual Neutralization., J. Chem. Phys., 2011, 135, 024204 (8 pages).

    2. S. Maeda, K. Morokuma, (Perspective) Finding Reaction Pathways of Type A + B → X: Toward Systematic Prediction of Reaction Mechanisms., J. Chem. Theory Comput., 2011, 7, 2335-2345.This paper is part of a Perspective Series for the Journal of Chemical Theory and Computation on: Pioneering Developments in Molecular Quantum Mechanics, 1950-2000. Featured on the front cover. One of most read articles in July 2011.

    3. 大野公一・前田理、（Review）「化学反応経路の自動探索」、Mol. Sci., 2011, 5, A0042/1-16.

    4. H.-Y. Xiao, S. Maeda, K. Morokuma, Excited State Roaming Dynamics in Photolysis of Nitrate Radical., J. Phys. Chem. Lett., 2011, 2, 934-938. Highlighted in News & Views of Nature Chemistry: S. W. North, Roaming in the Dark., Nat. Chem., 2011, 3, 504-505.

    5. S. Maeda, R. Saito, K. Morokuma, Finding Minimum Structures on the Seam of Crossing in Reactions of Type A + B → X: Exploration of Nonadiabatic Ignition Pathways of Unsaturated Hydrocarbons., J. Phys. Chem. Lett., 2011, 2, 852-857.

    6. K. Ohno, S. Maeda, Ab Initio Anharmonic Calculations of Vibrational Frequencies of Benzene by Means of Efficient Construction of Potential Energy Functions., Chem. Phys. Lett., 2011, 503, 322-326.

    7. S. Maeda, S. Komagawa, M. Uchiyama, K. Morokuma, Finding Reaction Pathways for Multicomponent Reactions: The Passerini Reaction Is a Four-Component Reaction., Angew. Chem. Int. Ed., 2011, 50, 644-649.

    8. 前田理・大野公一・諸熊奎治、（解説）「分子の反応経路の自動探索が可能になった」、現代化学、2011, 478, 32-37.

2010

    1. N. C. Bera, S. Maeda, K. Morokuma, A. A. Viggiano, Theoretical Proton Affinity and Fluoride Affinity of Nerve Agent VX., J. Phys. Chem. A, 2010, 114, 13189-13197.

    2. S. Maeda, Y. Matsuda, S. Mizutani, A. Fujii, K. Ohno, Long-Range Migration of a Water Molecule To Catalyze a Tautomerization in Photoionization of the Hydrated Formamide Cluster., J. Phys. Chem. A, 2010, 114, 11896-11899.

    3. R. Nadasdi, G. L. Zugner, M. Farkas, S. Dobe, S. Maeda, K. Morokuma, Photochemistry of Methyl Ethyl Ketone: Quantum Yields and S1/S0-Diradical Mechanism of Photodissociation., ChemPhysChem, 2010, 11, 3883-3895. This paper is part of a special issue on Atmospheric Chemistry. Featured on the inside cover.

    4. S. Ohno, K. Shudo, M. Tanaka, S. Maeda, K. Ohno, Theoretical Investigation of the Reaction Pathway of O Atom on Si(001)-(2 × 1)., J. Phys. Chem. C, 2010, 114, 15671-15677.

    5. S. Maeda, K. Morokuma, Communication: A Systematic Method for Locating Transition Structures of A + B → X Type Reactions., J. Chem. Phys., 2010, 132, 241102 (4 pages).

    6. S. Maeda, K. Ohno, K. Morokuma, A Theoretical Study on the Photodissociation of Acetone: An Insight into the Slow Intersystem Crossing and Exploration of Nonadiabatic Pathways to the Ground State., J. Phys. Chem. Lett., 2010,1, 1841-1845.

    7. T. Iwamoto, N. Ohnishi, Z. Gui, S. Ishida, H. Isobe, S. Maeda, K. Ohno, M. Kira, Synthesis and Structure of Stable Base-Free Dialkylsilanimines., New J. Chem., 2010, 34, 1637-1645.

    8. S. Maeda, K. Ohno, K. Morokuma, Updated Branching Plane for Finding Conical Intersections without Coupling Derivative Vectors., J. Chem. Theory Comput., 2010, 6, 1538-1545.

    9. A. J. Midey, T. M. Miller, A. A. Viggiano, N. C. Bera, S. Maeda, K. Morokuma, Ion Chemistry of VX Surrogates and Ion Energetics Properties of VX: New Suggestions for VX Chemical Ionization Mass Spectrometry Detection., Anal. Chem., 2010, 82, 3764-3771.

    10. K. Ohno, S. Maeda, A Systematic Study on the RuHCl-BINAP-catalyzed Asymmetric Hydrogenation Mechanism by the Global Reaction Route Mapping Method., J. Mol. Catal. A: Chem., 2010, 324, 133-140. This paper is part of a special issue on Computational Catalysis.

2009

    1. S. Maeda, K. Ohno, K. Morokuma, An Automated and Systematic Transition Structure Explorer in Large Flexible Molecular Systems Based on Combined Global Reaction Route Mapping and Microiteration Methods., J. Chem. Theory Comput., 2009, 5, 2734-2743.

    2. M. Moteki, S. Maeda, K. Ohno, Systematic Search for Isomerization Pathways of Hexasilabenzene for Finding its Kinetic Stability., Organometallics, 2009, 28, 2218-2224.

    3. P. Zhang, S. Maeda, K. Morokuma, B. J. Braams, Photochemical Reactions of the Low-lying Excited States of Formaldehyde: T1 /S0 Intersystem Crossings, Characteristics of the S1 and T1 Potential Energy Surfaces, and a Global T1Potential Energy Surface., J. Chem. Phys., 2009, 130, 114304 (10 pages).

    4. S. Maeda, K. Ohno, K. Morokuma, Automated Global Mapping of Minimum Energy Points on Seams of Crossing by the Anharmonic Downward Distortion Following Method: A Case Study on H2CO., J. Phys. Chem. A, 2009, 113, 1704-1710. Most Read Articles in February, 2009.

    5. Y. Luo, S. Maeda, K. Ohno, Water-Catalyzed Gas-Phase Reaction of Formic Acid with Hydroxyl Radical: A Computational Investigation., Chem. Phys. Lett., 2009, 469, 57-61.

    6. Y. Luo, S. Maeda, K. Ohno, Automated Exploration of Stable Isomers of H+(H2O)n (n = 5-7) via Ab Initio Calculations: An Application of the Anharmonic Downward Distortion Following Algorithm., J. Comput. Chem., 2009, 30, 952-961.

    7. Y. Luo, S. Maeda, K. Ohno, Decomposition of Alkyl Hydroperoxide by a Copper (I) Complex: Insights from Density Functional Theory., Tetrahedron Lett., 2009, 49, 6841-6845.

2008

    1. S. Maeda, K. Ohno, Lowest Transition State for the Chirality-Determining Step in Ru{(R)-BINAP}-Catalyzed Asymmetric Hydrogenation of Methyl-3-Oxobutanoate., J. Am. Chem. Soc., 2008, 130, 17228-17229.

    2. K. Ohno, S. Maeda, Automated Exploration of Reaction Channels., Physica Scripta, 2008, 78, 058122 (8 pages).

    3. Y. Watanabe, S. Maeda, K. Ohno, Intramolecular Vibrational Frequencies of Water Clusters (H2O)n (n = 2-5): Anharmonic Analyses Using Accurate Potential Functions based on the Scaled Hypersphere Search Method., J. Chem. Phys., 2008, 129, 074315 (9 pages).

    4. S. Maeda, K. Ohno, A New Global Reaction Route Map on the Potential Energy Surface of H2CO with Unrestricted Level., Chem. Phys. Lett., 2008, 460, 55-58.

    5. Y. Luo, S. Maeda, K. Ohno, DFT Study on Isomerization and Decomposition of Cuprous Dialkyldithiophosphate and Its Reaction with Alkyl Radical., J. Phys. Chem. A, 2008, 112, 5720-5726.

    6. S. Maeda, Y. Watanabe, K. Ohno, Finding Important Anharmonic Terms in the Sixth-Order Potential Energy Function by the Scaled Hypersphere Search Method: An Application to Vibrational Analyses of Molecules and Clusters., J. Chem. Phys., 2008, 128, 144111 (11 pages).

    7. S. Maeda, K. Ohno, Microsolvation of Hydrogen Sulfide: Exploration of H2S・(H2O)n and SH-・H3O+・(H2O)n-1 (n = 5-7) Cluster Structures on Ab Initio Potential Energy Surfaces by the Scaled Hypersphere Search Method., J. Phys. Chem. A, 2008, 112, 2962-2968.

2007

    1. S. Maeda, K. Ohno, Automated Exploration of Adsorption Structures of an Organic Molecule on RuH2-BINAP by the ONIOM Method and the Scaled Hypersphere Search Method., J. Phys. Chem. A, 2007, 111, 13168-13171.

    2. Y. Watanabe, S. Maeda, K. Ohno, Global Reaction Route Mapping on Potential Energy Surfaces of C2H7+ and C3H9+., Chem. Phys. Lett., 2007, 447, 21-26.

    3. Y. Luo, S. Maeda, K. Ohno, Quantum Chemistry Study of H+(H2O)8: A Global Search for Its Isomers by the Scaled Hypersphere Search Method, and Its Thermal Behavior., J. Phys. Chem. A, 2007, 111, 10732-10737.

    4. X. Yang, S. Maeda, K. Ohno, Insight into Global Reaction Mechanism of [C2, H4, O] System from Ab Initio Calculations by the Scaled Hypersphere Search Method., J. Phys. Chem. A, 2007, 111, 5099-5110.

    5. S. Maeda, K. Ohno, Structures of Water Octamers (H2O)8: Exploration on Ab Initio Potential Energy Surfaces by the Scaled Hypersphere Search Method., J. Phys. Chem. A, 2007, 111, 4527-4534.

2006

    1. T. Horio, S. Maeda, N. Kishimoto, K. Ohno, Anisotropic Interaction and Stereoreactivity in a Chemi-Ionization Process of OCS by Collision with He*(23S) Metastable Atoms., J. Phys. Chem. A, 2006, 110, 11010-11017.

    2. T. Horio, T. Hatamoto, S. Maeda, N. Kishimoto, K. Ohno, Probing Anisotropic Interaction Potentials of Unsaturated Hydrocarbons with He*(23S) Metastable Atom: Attractive-site Preference of σ-Direction in C2H2 and π-Direction in C2H4., J. Chem. Phys., 2006, 124, 104308 (14 pages).

    3. B. Hajgato, S. Maeda, K. Ohno, Global Mapping of Small Carbon Clusters Using the Scaled Hypersphere Search Method., AIP Conf. Proc., 2006, 855, 296-304.

    4. K. Ohno, S. Maeda, Global Reaction Route Mapping on Potential Energy Surfaces of Formaldehyde, Formic Acid, and their Metal Substituted Analogues., J. Phys. Chem. A, 2006, 110, 8933-8941.

    5. S. Maeda, K. Ohno, Conversion Pathways between a Fullerene and a Ring among C20 Clusters by a Sphere Contracting Walk Method: Remarkable Difference in Local Potential Energy Landscapes around the Fullerene and the Ring.,J. Chem. Phys., 2006, 124, 174306 (7 pages). Selected for Virtual Journal of Nanoscale Science & Technology.

    6. K. Ohno, S. Maeda, D-L Conversion Pathways between Optical Isomers of Alanine: Applications of the Scaled Hypersphere Search Method to Exploring Unknown Reaction Routes in a Chiral System., Chem. Lett., 2006, 35, 492-493.

    7. S. Maeda, K. Ohno, Generation Mechanisms of Amino Acids in the Interstellar Space via Reactions between Closed-Shell Species: Significance of Higher Energy Isomers in Molecular Evolution., Astrophys. J., 2006, 640, 823-828.

    8. X. Yang, S. Maeda, K. Ohno, Global Analysis of Reaction Pathways on the Potential Energy Surface of Cyanoacetylene by the Scaled Hypersphere Search Method., Chem. Phys. Lett., 2006, 418, 204-212.

2005

    1. T. Horio, M. Yamazaki, S. Maeda, N. Kishimoto, K. Ohno, Development of a Cooled He*(23S) Beam Source for Measurements of State-Resolved Collision Energy Dependence of Penning Ionization Cross Sections: Evidence for a Stereospecific Attractive Well Around Methyl Group in CH3CN., J. Chem. Phys., 2005, 123, 194308 (13 pages).

    2. M. Yamazaki, S. Maeda, N. Kishimoto, K. Ohno, Penning Ionization Electron Spectroscopy of C6H6 by Collision with He*(23S) Metastable Atoms and Classical Trajectory Calculations: Optimization of Ab Initio Model Potentials., J. Chem. Phys., 2005, 122, 044303 (9 pages).

    3. K. Ohno, M. Yamazaki, S. Maeda, N. Kishimoto, Two-Dimensional Penning Ionization Electron Spectroscopic Study on Outer Characteristics of Molecules., J. Electron Spectrosc. Relat. Phenom., 2005, 142, 283-293.

    4. S. Maeda, Yu Watanabe, K. Ohno, A Scaled Hypersphere Interpolation Technique for Efficient Construction of Multidimensional Potential Energy Surfaces., Chem. Phys. Lett., 2005, 414, 265-270.

    5. X. Yang, S. Maeda, K. Ohno, Global Investigation on Potential Energy Surface of CH3CN: Application of the Scaled Hypersphere Search Method., J. Phys. Chem. A, 2005, 109, 7319-7328.

    6. S. Maeda, K. Ohno, Global Mapping of Equilibrium and Transition Structures on Potential Energy Surfaces by the Scaled Hypersphere Search Method: Applications to Ab Initio Surfaces of Formaldehyde and Propyne Molecules., J. Phys. Chem. A, 2005, 109, 5742-5753.

    7. S. Maeda, K. Ohno, A New Approach for Finding a Transition State Connecting a Reactant and a Product without Initial Guess: Applications of the Scaled Hypersphere Search Method to Isomerization Reactions of HCN, (H2O)2, and Alanine Dipeptide., Chem. Phys. Lett., 2005, 404, 95-99.

2004

    1. M. Yamazaki, S. Maeda, K. Ohno, Determination of Outer Shape of Molecular Orbitals Based on Two-Dimensional Penning Ionization Electron Spectroscopy for N2 and CO by He*23S., Chem. Phys. Lett., 2004, 391, 366-373.

    2. S. Maeda, M. Yamazaki, N. Kishimoto, K. Ohno, An Overlap Expansion Method for Improving Ab Initio Model Potentials: Anisotropic Intermolecular Potentials of N2, CO, and C2H2 with He*(23S)., J. Chem. Phys., 2004, 120, 781-790.

    3. S. Maeda, K. Ohno, No Activation Barrier Synthetic Route of Glycine from Simple Molecules (NH3, CH2, and CO2) via Carboxylation of Ammonium Ylide: a Theoretical Study by the Scaled Hypersphere Search Method., Chem. Phys. Lett., 2004, 398, 240-244.

    4. S. Maeda, K. Ohno, Ab initio Studies on Synthetic Routes of Glycine from Simple Molecules via Ammonolysis of Acetolactone: Applications of the Scaled Hypersphere Search Method., Chem. Lett., 2004, 33, 1372-1373.

    5. K. Ohno, S. Maeda, A Scaled Hypersphere Search Method for the Topography of Reaction Pathways on the Potential Energy Surface., Chem. Phys. Lett., 2004, 384, 277-282.

2003

    1. S. Maeda, K. Ohno, A New Method for Constructing Multidimensional Potential Energy Surfaces by a Polar Coordinate Interpolation Technique., Chem. Phys. Lett., 2003, 381, 177-186.

    2. N. Kishimoto, T. Horio, S. Maeda, K. Ohno, Collision-Energy-Resolved Penning Ionization Electron Spectroscopy of OCS with He*(23S) Metastable Atoms., Chem. Phys. Lett., 2003, 379, 332-339.

2002

    1. M. Yamazaki, S. Maeda, N. Kishimoto, K. Ohno, Classical Trajectory Calculations for Collision-Energy/Electron-Energy Resolved Two-Dimensional Penning Ionization Electron Spectra of N2, CO, and CH3CN with Metastable He*23S Atoms., J. Chem. Phys., 2002, 117, 5707-5721.

    2. M. Yamazaki, S. Maeda, N. Kishimoto, K. Ohno, Classical Trajectory Calculations of Collision Energy Dependence of Penning Ionization Cross-Sections for N2 and CO by He*23S; Optimization of Anisotropic Model Potentials., Chem. Phys. Lett., 2002, 355, 311-318.