上の図をクリックすると拡大されます。
超並列化したNeoGRRMで、BCNOSの新しい探索結果が得られました。↓
上の図をクリックすると拡大されます。
上の図をクリックすると拡大されます。

GRRM-Reference

     Citation Ranking of GRRM Papers (Top Ten) (2017.08.05)

     176   Chem. Phys. Lett. 384, 277 (2004)
     155   J. Phys. Chem. A 109, 5742 (2005)
     139   J. Phys. Chem. A 110, 8933 (2006)
     102 Phys.Chem.Chem.Phys 15, 3683 (2013)
      76   Organometallics   26, 3597 (2007)
      73   Angew.Chem.Int.Ed. 50, 644 (2011)
      73   J.Chem.Theor.Comp. 7, 2335 (2011)
      72   J. Phys. Chem. A 111, 4527 (2007)
      64   Science          335, 1075 (2012)
      63   J.Chem.Theor.Comp. 6, 1538 (2010)
   ********************************************

      59   Angew.Chem.Int.Ed. 52,13028(2013)
      56   J. Phys. Chem. A 113, 1704 (2009)
      56   Chem. Phys. Lett. 469,  57 (2009)
      48   J. Phys. Chem. A 109, 7319 (2005)
      46   J. Phys. Chem. A 111,10732 (2007)
      41   J. Phys. Chem. A 111, 5099 (2007)
      38   Chem. Phys. Lett. 404,  95 (2005)

[Reference]

List of Publications of GRRM
0  A New Method for Constructing Multidimensional Potential Energy Surfaces by 
   a Polar Coordinate Interpolation Technique.
   Chem. Phys. Lett. 381(1-2), 177-186 (2003).
   S. Maeda and K. Ohno 

=== The above publication provided a tool used in the first publication of the SHS method. ===

1  A Scaled Hypersphere Search Method for the Topography of Reaction Pathways
   on the Potential Energy Surface.
   Chem. Phys. Lett. 384(4-6), 277-282 (2004).
   K. Ohno and S. Maeda

2  Ab initio Studies on Synthetic Routes of Glycine from Simple Molecules via Ammonolysis of 
   Acetolactone: Applications of the Scaled Hypersphere Search Method.
   Chemistry Letters 33, 1372-1373 (2004).
   S. Maeda and K. Ohno

3  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. 398 (1-3), 240-244 (2004).
   S. Maeda and K. Ohno

4  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. 404(1-3), 95-99 (2005).
   S. Maeda and K. Ohno

5  Global Mapping of Equilibrium and Transition Structures on Potential Energy Surfaces by the
   Scaled Hypersphere Search Method: Application to ab initio Surfaces of Formaldehyde and
   Propyne Molecules.
   J. Phys. Chem. A 109(25), 5742-5753 (2005).
   S. Maeda and K. Ohno

6  Global Investigation on Potential Energy Surface of CH3CN: Application of 
   the Scaled Hypersphere Search Method.
   J. Phys. Chem. A 109(32), 7319-7328 (2005).
   Xia Yang, Satoshi Maeda, and Koichi Ohno

7  A Scaled Hypersphere Interpolation Technique for Efficient Construction of 
   Multidimensional Potential Energy Surafaces.
   Chem. Phys. Lett. 414(4-6), 265-270 (2005).
   S. Maeda, Y. Watanabe, and K. Ohno

8  Global Analysis of Reaction Pathways on the Potential Energy Surface of Cyanoacetylene by the 
   Scaled Hypersphere Search Method.
   Chem. Phys. Lett. 418(1-3), 208-216 (2006)
   X. Yang, S. Maeda, and K.Ohno

9  Generation Mechanisms of Amino Acids in the Interstellar Space via Reactions between 
   Closed-Shell Species: Significance of HIgher Isomers in Molecular Evolution.
   Astrophys. J. 640, 823 (2006).
   S. Maeda and K. Ohno

10 D-L Conversion Pathways between Optical Isomers of Alanine: Application of the Scaled
   Hypersphere Method to Explore Unknown Reaction Routes in a Chiral System.
   Chemistry Letters 35(5), 492-493 (2006).
   K. Ohno and S. Maeda

11 Conversion Pathways between a Fullerene and a Ring among C20 Clusters:
   Remarkable Difference in Local Potential Energy Landscapes around the Fullerene and the Ring. 
   J. Chem. Phys. 124, 174306-(1,7) (2006).
   S. Maeda and K. Ohno

12 Global Reaction Route Mapping on Potential Energy Surfaces of Formaldehyde, 
   Formic Acid, and their Metal Substituted Analogues.
   J. Phys. Chem. A 110(28), 8933-8941 (2006).
   K. Ohno and S. Maeda

13 Global Mapping of Small Carbon Clusters Using the Scaled Hypersphere Search Method.
   AIP Conference Proceedings 855, 296-304 (2006).
   B. Hajgato, S. Maeda , and K. Ohno

14 Structures of Water Octamers (H2O)8: Exploration on Ab Initio Potential Energy Surfaces
   by the Scaled Hypersphere Search Method.
   J. Phys. Chem. A 111(20), 4527-4534 (2007).
   S. Maeda and K. Ohno

15 Insight into Global Reaction Mechanism of [C2, H4, O] System from ab initio 
   Calculations by the Scaled Hypersphere Search Method.
   J. Phys. Chem. A 111(23), 5099-5110 (2007).
   X. Yang, S. Maeda, and K. Ohno

16 Computational Study of Titanocene-Catalyzed Dehydrocoupling of the AdductMe2NH-BH3:
   An Intramolecular, Stepwise Mechanism.
   Organometallics 26, 3597-3600 (2007).
   Yi Luo and Koichi Ohno

17 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 111(42), 10732-10737 (2007).
   Y. Luo, S. Maeda, and K. Ohno

18 Global Reaction Route Mapping on Potential Energy Surfaces of C2H7+ and C3H9+.
   Chem.Phys.Lett. 447/1-3, 21-26 (2007). 
   Y. Watanabe, S. Maeda, and K. Ohno

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

20 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 112(13), 2962-2968 (2008).
   S. Maeda and K. Ohno

21 Finding Important Anharmonic Terms in the the Sixth-Order Potential Energy
   Function by the Scaled Hypersphere Search Method: An Application to Vibrational
   Analyses of Molecules and Clusters.
   J. Chem. Phys. 128, 144111-(1,11) (2008).
   S. Maeda, Y. Watanabe, and K. Ohno
 
22 DFT Study on Isomerization and Decomposition of Cuprous Dialkyldithiophosphate and 
   Its Reaction with Alkyl Radical.
   J. Phys. Chem. A 112(25), 5720-5726 (2008).
   Y. Luo, S. Maeda, and K. Ohno

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

24 Intramolecular Vibrational Frequencies of Water Clusters (H2O)n (n=2-5): Anharmonic
   Analyses Using Potential Functions based on the Scaled Hepersphere Search Method.
   J. Chem. Phys. 129, 074315-(1,9) (2008).
   Y. Watanabe, S. Maeda, and K. Ohno

25 Automated Exploration of Reaction Channels.
   Physica Scripta 78, 058122 (8pp) (2008). 
   K. Ohno and S. Maeda

26 Decomposition of Alkyl Hydroperoxide by a Copper (I) Complex: Insights from Density 
   Functional Theory.
   Tetrahedron Letters 49, 6841-6845 (2008)
   Y. Luo, S. Maeda, and K. Ohno

27 Lowest Transition State for the Chirality-Determining Step in Ru{(R)-BINAP}-
   Catalyzed Asymmetric Hydrogenation of Methyl-3-Oxobutanoate.
   J. Am. Chem. Soc. 130(51), 17228-17229 (2008).
   S. Maeda and K. Ohno

28 Water-Catalyzed Gas-Phase Reaction of Formic Acid with Hydroxyl Radical:
   A Computational Investigation.
   Chem.Phys.Lett. 469(1-3), 57-61 (2009).
   Y. Luo, S. Maeda, and K. Ohno 

29 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. Comp. Chem. 30(6), 952-961 (2009).
   Y. Luo, S. Maeda, and K. Ohno

30 Automated Global Mapping of Minimum Energy Points on Seams of Crossing by the
   Anharmonic Downward Distortion Following Method: A Case Study of H2CO
   J. Phys. Chem. A 113(8), 1704-1710 (2009).
   S. Maeda, K. Ohno and K. Morokuma

31 Systematic Search for Isomerization Pathways of Hexasilabenzene for
   Finding its Kinetic Stability.
   Organometallics 28(7), 2218-2224 (2009).
   M. Moteki, S. Maeda, and K. Ohno

32 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. 5, 2734-2743 (2009).
   S. Maeda K. Ohno, and K. Morokuma

33 Path-Integral Molecular Dynamics Simulations of Hydrated Chloride Cluster HCl(H2O)4
   on a Semiempirical Potential Energy Suraface.
   Chem. Phys. 358, 196-202 (2009).
   T. Takayanagi, K. Takahashi, A. Kaizaki, M. Shiga, and M. Tachikawa

34 Photochemical Reactions of the Low-Lying Excited States of Formaldehyde: T1/S0
  Intersystem Crossings, Characteristics of S1 and T1 Potential Energy Surfaces,
  and a Global T1 Potential Energy Suraface.
  J. Chem. Phys. 130, 114304-1,10 (2009).
  P. Zhang, S. Maeda, K. Morokuma, and B. J. Braams.

35 A Systematic Study on the RuHCl-BINAP Catalyzed Asymmetric Hydrogenation Mechanism by the 
   Global Reaction Route Mapping Method.
   J. Mol. Cat. A Chemical 324, 133-140 (2010).
   Koichi Ohno and Satoshi Maeda

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

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

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

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

40 Theoretical Investigation of the Reaction Pathway of O Atom on Si(001)-(2x1).
   J. Phys. Chem. C 114(37), 15671-15677 (2010).
   Shin-ya Ohno, Ken-ichi Shudo, Masatoshi Tanaka, Satoshi Maeda, and Koichi Ohno

41 Photochemistry of Methyl Ethyl Ketone: Quantum Yields and S1/S0-Diradical Mechanism 
   of Photodissociation.
   Chem. Phys. Chem. 11, 3883-3895 (2010).
   R. Nadasdi, G. L. Zugner, M. Farkas, S. Dobe, S. Maeda, and K. Morokuma

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

43 Quantum Chemistry of C3H6O Molecules: Structure and Stability, Isomerization 
   Pathways, and Chirality Changing Mechanisms.
   J. Phys. Chem. A, 114, 9864-9874 (2010).
   M. Elango, G. S. Maciel, F. Palazzetti, A. Lombardi, and V. Aquilanti

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

45 Ab initio anharmonic calculations of vibrational frequencies of benzene by means 
   of efficient construction of potential energy functions.
   Chem.Phys.Lett. 503(4-6), 322-326 (2011).
   K. Ohno and S. Maeda

46 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. 2, 852-857 (2011).
   S. Maeda, R. Saito, and K. Morokuma

47 Excited State Roaming Dynamics in Photolysis of Nitrate Radical.
   J. Phys. Chem. Lett. 2, 934-938 (2011).
   H.-Y. Xiao, S. Maeda, and K. Morokuma

48 Automated Exploration of Chemical Reaction Pathways,
   Mol. Sci. 5, A0042 (2011),
   Koichi Ohno and Satoshi Maeda

49 Finding Reaction Pathways of Type A + B → X: Toward Systematic Prediction of Reaction Mechanisms.
   J. Chem. Theory Comput. 7, 2335-2345 (2011).
   S. Maeda and K. Morokuma

50 Density Functional Theory Calculations of Iodine Cluster Anions: Structures, Chemical Binding Nature, 
   and Vibrational Spectra.
   Compt. Theoret. Chem. 973, 69-75 (2011).
   M. Otsuka, H. Mori, H. Kikuchi, and K. Takano

51 Systematic Exploration of Chemical Structures and Reaction Pathways on the Quantum 
   Chemical Potential Energy Surface by Means of the Anharmonic Downward Distortion 
   Following Method.
   "Progress in Theoretical Chemistry and Physics", vol.22, 381-394 (2012), Springer, 
   Koichi Ohno and Yuto Osada

52 Exploring Multiple Potential Energy Surfaces: Photochemistry of Small Carbonyl 
   Compounds. 
   "Advances in Physical Chemistry", Vol. 2012, 268124 (13 pages) (2012).
   Satoshi Maeda, Koichi Ohno, and Keiji Morokuma

53 Anionic Polymerization Mechanism of Acrylonitrile Trimer Anions: Key Branching
   Point between Cyclization and Chain Propagation.
   J. Phys. Chem. A 112, 7937-7942 (2012).
   Keijiro Ohshimo, Yoshiya Inokuchi, Takayuki Ebata, and Koichi Ohno

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

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

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

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

58 Exploring Potential Energy Surfaces of Large Systems with Artificial Force Induced 
   Reaction Method in Combination with ONIOM and Microiteration.
   J. Chem. Theory Comput. 8, 5058-5063 (2012).
   S. Maeda, E. Abe, M. Hatanaka, T. Taketsugu, and K. Morokuma

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

60 Theoretical study of OH-breaking reactions in Na(H2O)n clusters.
   Chem. Phys., 419, 124-130 (2013).
   K. Hashimoto, S. Ugajin, S. Yoshida, R. Tazawa, and A. Sato 

61 Systematic Exploration of the Mechanism of Chemical Reactions: Global Reaction Route 
   Mapping (GRRM) Strategy by the ADDF and AFIR Methods.
   Phys. Chem. Chem. Phys., 15, 3683-3701 (2013).
   Satoshi Maeda, Koichi Ohno, and Keiji Morokuma

62 CASPT2 Study of Photodissociation Pathways of Ketene.
   J. Phys. Chem. A 117, 7001-7008 (2013).
   H.-Y. Xiao, S. Maeda, and K. Morokuma

63 Exploring Pathways of Photoaddition Reactions by Artificial Force Induced Reaction 
   Method: A Case Study on the Paterno-Buchi Reaction.
   Z. Phys. Chem. 227, 1421-1433 (2013).
   S. Maeda, T. Taketsugu, and K. Morokuma

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

65 Anthryl-substituted 3-Silylene-2-silaaziridine Obtained by Isomerization of 
   Disilacyclopropanimine: An Exocyclic Silene Showing Distinct Intramolecular Charge 
   Transfer Transition.
   J. Am. Chem. Soc. 135, 10606-10609 (2013). DOI: 10.1021/ja404045f
   Takeaki Iwamoto , Nobuyoshi Ohnishi , Naohiko Akasaka , Koichi Ohno , and 
   Shintaro Ishida

66 Tetranuclear Zirconium and Hafnium Polyhydride Complexes Composed of the "CpMH2" 
   Units.
   Organometallics, 32, 2145-2151 (2013).
   S. Hu, T. Shima, Y. Luo, and Z. Hou 

67 Global Reaction Route Mapping of Isomerization Pathways of Exotic C6H Molecular 
   Species.
   J. Chem. Phys. 139, 224311 (2013).
   Vikas and G. Kaur 

68 Reactions of Neutral Platinum Clusters with N2O and CO.
   J. Phys. Chem. A, 117, 12175-12183 (2013).
   H. Yamamoto, K. Miyajima, T. Yasuike, and F. Mafune

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

70 Role of Water in Mukaiyama-Aldol Reaction Catalyzed by Lanthanide Lewis Acid: A 
   Computational Study.
   J. Am. Chem. Soc., 135, 13972-13979 (2013).
   M. Hatanaka and K. Morokuma

71 Quasiclassical Trajectory Studies of the Photodissociation Dynamics of NO3 from the
   D0 and D1 Potential Energy Surfaces.
   J. Chem. Theory Comput., 9, 893-900 (2013).
   B. Fu, J. M. Bowman, H. Xiao, S. Maeda, and K. Morokuma 

72 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., 9, 4116-4123 (2013)
   Y. Harabuchi, S. Maeda, T. Taketsugu, N. Minezawa, and K. Morokuma 

73 Direct Pathway for Water-Gas Shift Reaction in Gas Phase
   Chemistry Letters 43, 193-196 (2014). DOI: 10.1246/cl.130940
   Yu Harabuchi, Satoshi Maeda, Tetsuya Taketsugu, and Koichi Ohno

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

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

76 Predicting Pathways for Terpene Formation from First Principles - Routes to Known 
   and New Sesquiterpenes.
   Chem. Sci., DOI: 10.1039/c3sc53293c (2014)
   M. Isegawa, S. Maeda, D. J. Tantillo, and K. Morokuma

77 Exploration of Isomers of Benzene by GRRM/SCC-DFTB.
   Chemistry Letters 2014, 43, 702-704, DOI:10.1246/cl.140024
   Hiroaki Tokoyama, Hideo Yamakado, Satoshi Maeda, and Koichi Ohno

78 Isolable 2,3-Disila-1,3-diene via Double Sila-Peterson Reaction.
   Chem. Eur. J. 20, 9424-9430 (2014).
   Daiki Motomatsu, Shintaro Ishida, Koichi Ohno, and Takeaki Iwamoto

79 Theoretical Mechanistic Studies on Methyltrioxorhenium-Catalyzed Olefin 
   Cyclopropanation: A Stepwise Transfer of Terminal Methylene Group.
   Organometallics, 33, 3840-3846 (2014).
   Gen Luo, Yi Luo, Satoshi Maeda, Jingping Qu, Zhaomin Hou, and Koichi Ohno

80 Anharmonic Downward Distortion Following for Automated Exploration of Quantum 
   Chemical Potential Energy Surfaces.
   Bull. Chem. Soc. Japan 87(12), 1315-1334 (2014). 
   Satoshi Maeda, Tetsuya Taketsugu, Keiji Morokuma, and Koichi Ohno

81 Quantum localization/delocalization of muonium in the glycine-K+ complex.
   Chemical Physics, 440, 135?141 (2014).
   Takehiro Yoshikawa, Tomohiro Honda, and Toshiyuki Takayanagi,

82 Exploring Water Catalysis in the Reaction of Thioformic Acid with Hydroxyl Radical: 
   A Global Reaction Route Mapping Perspective. 
   J. Phys. Chem. A 118, 4019-4029 (2014).
   Gurpreet Kaur and Vikas

83 On the Mechanism of Intramolecular Nitrogen-Atom Hopping in the Carbon Chain of C6N 
   Radical: A Plausible 3c24e Crossover pi Long-Bond.
   J. Comput. Chem. 35, 1568-1576 (2014).
   Gurpreet Kaur and Vikas

84 The mechanism of tautomerisation and geometric isomerisation in thioformic acid and 
   its water complexes: exploring chemical pathways for water migration.
   Phys. Chem. Chem. Phys. 16, 24401-24416 (2014).
   Gurpreet Kaur and Vikas

85 Catalytic Transfer Hydrogenation by a Trivalent Phosphorus Compound: Phosphorus-
   Ligand Cooperation Pathway or PIII/PV Redox Pathway?
   Angew. Chem. 126, 4721-4725 (2014).
   Guixiang Zeng, Satoshi Maeda, Tetsuya Taketsugu, and Shigeyoshi Sakaki

86 Ab initio reaction pathways for photodissociation and isomerization of nitromethane 
   on four singlet potential energy surfaces with three roaming paths.
   J. Chem. Phys. 140, 244310 (2014).
   Miho Isegawa, Fengyi Liu, Satoshi Maeda, and Keiji Morokuma

87 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. 141, 154303 (2014).
   Miho Isegawa, Fengyi Liu, Satoshi Maeda, and Keiji Morokuma

88 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. 10, 1623-1630 (2014).
   Min Gao, Andrey Lyalin, Satoshi Maeda, and Tetsuya Taketsugu

89 Systematic Exploration of Minimum Energy Conical Intersection Structures near the 
   Franck-Condon Region.
   J. Phys. Chem. A 2014, 118, 12050-12058 (2014).
   Satoshi Maeda, Yu Harabuchi, Tetsuya Taketsugu, and Keiji Morokuma

90 Asymmetric Phase-Transfer Catalysis with Homo- and Heterochiral Quaternary Ammonium 
   Salts: A Theoretical Study.
   J. Phys. Chem. B 2014, 118, 5154-5167 (2014).
   Galina P. Petrova, Hai-Bei Li, Keiji Maruoka, and Keiji Morokuma

91 Theoretical Studies on a Carbonaceous Molecular Bearing: Association Thermodynamics
   and Dual-mode Rolling Dynamics.
   Chemical Science, 6, 2746-2753 (2015),   DOI: 10.1039/C5SC00335K
   http://pubs.rsc.org/en/content/articlelanding/2015/sc/c5sc00335k
   H. Isobe, K. Nakamura, S. Hitosugi, S. Sato, H. Tokoyama, H. Yamakado, K. Ohno, and
   H. Kono.

92 Mechanisms for the Inversion of Chirality: Global Reaction Route Mapping of 
   Stereochemical Pathways in a Probable Chiral Extraterrestial Molecule, 
   2-Aminopropionitrile.
   J. Chem. Phys. 142, 074307-(1-10) (2015). 
   R. Kaur and Vikas

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

94 A Prism Carbon Molecule C20.
   Chemistry Letters, 44, 712-714 (2015). 
   Koichi Ohno, Hiroko Satoh, and Takeaki Iwamoto

95 Prism-C2n Carbon Dimer, Trimer, and Nano-Sheet: A Quantum Chemical Study.
   Chemical Physics Letters, 633, 120-125 (2015). doi:10.1016/j.cplett.2015.05.024
   Koichi Ohno, Hiroko Satoh, and Takeaki Iwamoto

96 Isomers of benzene on its global network of reaction pathways
   Bull. Chem. Soc. Japan, 88(9), 1284-1290 (2015).
   Hiroaki Tokoyama, Hideo Yamakado, Satoshi Maeda, and Koichi Ohno

97 A Quantum Chemical Study of Novel Carbon Structures: Prism Carbon Tubes.
   Chemical Physics Letters, 635, 180-184 (2015). doi:10.1061/j.cplett.2015.06.060
   Koichi Ohno, Hiroaki Tokoyama, and Hideo Yamakado

98 Why p-Cymene? Conformational Effect in Asymmetric Hydrogenation of Aromatic Ketones 
   with a h6-Arene/ Ruthenium(II) Catalyst.
   Chem. Asian J. 10, 112-115 (2015).
   Aki Matsuoka, Christian A. Sandoval, Masanobu Uchiyama, Ryoji Noyori, 
   and Hiroshi Naka

99 How Can Fluctional Chiral Lanthanide (III) Complexes Achieve a High 
   Stereoselectivity in Aqueous Mukaiyama-Aldol Reaction?
   ACS Catal. 5, 3731-3739 (2015).
   Miho Hatanaka and Keiji Morokuma

100 Mechanisms for the Breakdown of Halomethanes through Reactions with Ground-State 
    Cyano Radicals.
    Chem. Phys. Chem. 16, 181-190 (2015).
    Pooria Farahani, Satoshi Maeda, Joseph S. Francisco, and Marcus Lundberg

101 Intrinsic Reaction Coordinate: Calculation, Bifurcation, and Automated Search.
    Int. J. Quant. Chem. 115, 258-269 (2015).
    Satoshi Maeda, Yu Harabuchi, Yuriko Ono, Tetsuya Taketsugu, and Keiji Morokuma

102 Analyses of bifurcation of reaction pathways on a global reaction route map: 
    A case study of gold cluster Au5.
    J. Chem. Phys. 143, 014301 (2015).
    Yu Harabuchi, Yuriko Ono, Satoshi Maeda, and Tetsuya Taketsugu

103 Revisiting the Passerini Reaction Mechanism: Existence of the Nitrilium, 
    Organocatalysis of Its Formation, and Solvent Effect.
    J. Org. Chem. 80, 5652-5657 (2015).
    Romain Ramozzi and Keiji Morokuma

104 The Biginelli Reaction Is a Urea-Catalyzed Organocatalytic Multicomponent Reaction.
    Maneeporn Puripat, Romain Ramozzi, Miho Hatanaka, Waraporn Parasuk, 
    J. Org. Chem. 80, 6959-6967 (2015).
    Vudhichai Parasuk, and Keiji Morokuma

105 Reactivity of Gold Clusters in the Regime of Structural Fluxionality.
    J. Phys. Chem. C 119, 11120-11130 (2015).
    Min Gao, Andrey Lyalin, Makito Takagi, Satoshi Maeda, and Tetsuya Taketsugu

106 Mechanisms for D-L interconversion in serine.
    Tetrahedron Letters 56, 142-145 (2015).
    Gurpreet Kaur and Vikas,

107 Wavy Carbon: A New Series of Carbon Structures Explored by Quantum Chemical 
    Calculations.
    Chemical Physics Letters, 639, 178-182 (2015). doi:10.1016/j.cplett.2015.09.026
    Koichi Ohno, Hiroko Satoh, Takeaki Iwamoto, Hiroaki Tokoyama, and Hideo Yamakado

108 "Maizo"-chemistry Project: toward Molecular-and Reaction Discovery from Quantum 
    Mechanical Global Reaction Route Mappings.
    J. Comput. Chem. Jpn. 14(3), 77-79 (2015).
    H. Satoh, T. Oda, K. Nakakoji, T. Uno, S. Iwata, and K. Ohno

109 Automated Exploration of Isomerization and Dissociation Pathways of Ethylene 
    Sulfide Cation by the Global Reaction Route Mapping Method.
    Chem. Phys. Lett. 641, 97-103 (2015). (Editor's Choice)
    Takaki Tokiwa, Naoki Kishimoto, and Koichi Ohno

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

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

112 Exploration of Minimum Energy Conical Intersection Structures of Small Polycyclic 
    Aromatic Hydrocarbons: Impact on the Size Dependence of Fluorescence Quantum Yields.
    Phys. Chem. Chem. Phys., 17, 22561-22565 (2015).
    Y. Harabuchi, T. Taketsugu, and S. Maeda

113 Comment on "Analyses of bifurcation of reaction pathways on a global reaction route map:
    A case study of gold cluster Au5" [J. Chem. Phys. 143, 014301 (2015)].
    J. Chem. Phys. 143, 177101 (2015).
    W. Quapp

114 Response to "Comment on 'Analyses of bifurcation of reaction pathways on a global
    reaction route map: A case study of gold cluster Au5'"
    [J. Chem. Phys. 143, 177101 (2015)]
    J. Chem. Phys., 143, 177102 (2015).
    Y. Harabuchi, Y. Ono, S. Maeda, and T. Taketsugu

115 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, 119, 11641-11649 (2015).
    Y. Sumiya, Y. Nagahata, T. Komatsuzaki, T. Taketsugu, and S. Maeda

116 Exploration of Quenching Pathways of Multiluminescent Acenes Using the GRRM Method
    with the SF-DDFT Method.
    J. Phys. Chem. A, 119, 11479-11487 (2015).
    S. Suzuki, S. Maeda, and K. Morokuma

117 The Mechanism of Iron(II)-Catalyzed Asymmetric Mukaiyama Aldol Reaction in Aqueous Media: 
    Density Functional Theory and Artificial Force-Induced Reaction Study.
    J. Am. Chem. Soc. 137, 11085-11094 (2015).
    W. M. C. Samera, M. Hatanaka, T. Kitanosono, S. Kobayashi, and K. Morokuma

118 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. 17, 27789-27805 (2015).
    M. N. Ryzantsev, A. Jamal, S. Maeda, and K. Morokuma

119 Contrasting ring-opening propensities in UV-excited α-pyrone and coumarin.
    Phys. Chem. Chem. Phys., 18, 2629-2638 (2016).
    D. Murdock, R. A. Ingle, I. V. Sazanovich, I. P. Clark, Y. Harabuchi, T. 
    Taketsugu, S. Maeda, Andrew J. Orr-Ewing, and Michael N. R. Ashfold

120 Deciphering Time Scale Hierarchy in Reaction Networks.
    J. Phys. Chem. B, 120, 1961-1971 (2016).
    Y. Nagahata, S. Maeda, H. Teramoto, T. Horiyama, T. Taketsugu, and T. Komatsuzaki

121 An Automated Exploration of Hexagonal Boron Nitride Structures by Using Quantum 
    Chemical Calculations.
    Chemistry Letters 45(3), 333-335 (2016).
    Hiroaki Tokoyama, Hideo Yamakado, and Koichi Ohno

122 Study of Potential Energy Surfaces towards Global Reaction Route Mapping
    The Chemical Record, Personal Account, 16(5), 2198-2218 (2016) DOI: 10.1002/tcr.201500284
    Koichi Ohno

123 A screened automated structural search with semiempirical methods.
    Chemical Physics Letters 648, 119-123 (2016).
    Yukihiro Ota, Sergi Ruiz-Barragana, Masahiko Machidaa, and Motoyuki Shiga

124 An automated efficient conformation search of L-serine by the scaled hypersphere 
    search method.
    Chemical Physics Letters 652, 209-215 (2016).
    Naoki Kishimoto, Manami Harayama, and Koichi Ohno

125 Trimeric Cluster of Lithium Amidoborane-The Smallest Unit for the Modeling of Hydrogen Release 
    Mechanism.
    J. Compt. Chem. 37, 1259-1264 (2016).
    A. V. Pomogaeva, K. Morokuma, and A. Y. Timoshikin

126 Nontotally Symmetric Trifurcation of an SN2 Reaction Pathway.
    J. Compt. Chem. 37, 487-493 (2016).
    Y. Harabuchi, Y. Ono, S. Maeda, T. Taketsugu, K. Keipert, and Mark S. Gordon

127 Theoretical Study of Hydrogenation Catalysis of Phosphorus Compound and Prediction of Catalyst 
    with High Activity and Wide Application Scope.
    ACS Catalysis, 6, 4859-4870 (2016).
    G. Zeng, S. Maeda, T. Taketsugu, S. Sakaki

128 Proton Transfer Mechanism of Organocatallyzed Isomerization of Alkynoates into Allenoates: 
    Enantioselectivity and Reversibility. A DFT Study.
    ACS Catalyst, 6, 2988-2998 (2016).
    H. Xiao, Y. Kobayashi, Y. Takemoto, K. Morokuma

129 Theoretical study on mechanism of the photochemical ligand substitution of 
    fac-[Re1(bpy)(CO)3(PR3)]+ complex.
    Phys. Chem. Chem. Phys. 18, 17557-17564 (2016).
    K. Saita, Y. Harabuchi, T. Taketsugu, O. Ishitani, and S. Maeda

130 The effect of Mg2+ incorporation on the structure of calcium carbonate clusters: investigation 
    by the anharmonic downward distortion following method.
    Phys. Chem. Chem. Phys. 18, 2690-2698 (2016).
    J. Kawano, S. Maeda, and T. Nagai

131 Computational Catalysis Using the Artificial Force Induced Reaction Method.
    Acc. Chem. Research, 49, 763-773 (2016).
    W. M. C. Sameera, S. Maeda, and K. Morokuma 

132 Mechanisims of Hydrogen Generation from Tetrameric Clusters of Lithium Amidoborane.
    J. Phys. Chem. A, 120, 145-152 (2016).
    A. V. Pomogaeva, K. Morokuma, and A. Y. Timoshikin

133 Exploring the Mechanism of Ultrafast Intersystem Crossing in Rheniumu(I) Carbonyl Bipyridine 
    Halide Complexes: Key Vibrational Modes and Spin-Vibronic Quantum Dynamics.
    J. Chem. Theory Comput. 12, 2335-2345 (2016).
    Y. Harabuchi, J. Eng, E. Gindensperger, T. Taketsugu, S. Maeda, and C. Daniel

134 Nonadiabatic Pathways of Furan and Dibenzofuran: What Makes Dibenzofuran Fluorescent?
    Chemistry Letters (2016), doi:10.1246/cl.160398
    Y. Harabuchi, T. Taketsugu, and S. Maeda

135 Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential 
    Energy Surfaces. 
    Chemical Record (2016), 16(5), 2232-2248 (2016), DOI:10.1002/tcr.201600043
    S. Maeda, Y. Harabuchi, M. Takagi, T. Taketsugu, and, K. Morokuma

136 Orbital Energy-Based Reaction Analysis of SN2 Reaction.
    Computation, 4, 23 (2016). doi:10.3390/computation4030023.
    T. Tsuneda, S. Maeda, Y. Harabuchi, and R. K. Singh

137 Potential Energy Surface-Based Automatic Deduction of Conformational Transition Networks and 
    its Application on Quantum Mechanical Landscapes of D-Glucose Conformers.
    J. Chem. Theory Comput. 12, 5293-5308 (2016), DOI: 10.1021/acs.jctc.6b00439.
    H. Satoh, T. Oda, K. Nakakoji, T. Uno, H. Tanaka, S. Iwata, and K. Ohno, 

138 A Global Reaction Route Mapping-based Kinetic Monte Caro Algorithm.
    J. Chem. Phys. 145, 024105 (2016); doi: 10.1063/1.4954660.
    I. Mitchell, S. Irle, and A. J. Page.

139 Computational SN2-Type Mechanism for the Difluoromethylation of Lithium Enolate with Fluoroform
    through Bimetallic C-F Bond Dual Activation 
    Chem. Eur. J. 22, 8796-8800 (2016).
    K. Honda, T.V. Harris, M. Hatanaka, K. Morokuma, and K. Mikami

140 Ab initio molecular dynamics study of photoreaction of 1,1'-dimethylstilbene upon
    S0 → S1 excitation
    J. Phys. Chem. A, 120, 8804-8812 (2016). doi: 10.1021/acs.jpca.6b07548
    Y. Harabuchi, R. Yamamoto, S. Maeda, S. Takeuchi, T. Tahara, and T. Taketsugu

141 Multistep intersystem crossing pathways in cinnamate-based UV-B sunscreens
    J. Phys. Chem. Lett. 7, 4001-4007 (2016). doi: 10.1021/acs.jpclett.6b01643
    K. Yamazaki, Y. Miyazaki, Y. Harabuchi, T. Taketsugu, S. Maeda, Y. Inokuchi, 
    S. Kinoshita, M. Sumida, Y. Onitsuka, H. Kohguchi, M. Ehara, and T. Ebata

142 Theoretical insight into the wavelength-dependent photodissociation mechanism of 
    nitric acid
    Phys. Chem. Chem. Phys. 18, 24582-24590 (2016). doi: 10.1039/c6cp04713k
    H. Xiao, S. Maeda, and K. Morokuma

143 Artificial Force Induced Reaction Method for Systematic Determination of Complex
    Reaction Mechanisms
    The Chemical Record, 16, 2349-2363 (2016). doi: 10.1002/tcr.201600052
    W.M.C. Samera, A.K. Sharma, S. Maeda, and K. Morokuma

144 Catalytic hydrogenation of carbon dioxide with ammonia-borane by pincer-type
    phosphorous compounds: Theoretical prediction
    J. Am. Chem. Soc. 138, 13481-13484 (2016). doi: 10.1021/jacs.6b07274
    G. Zeng, S. Maeda, T. Taketsugu, and S. Sakaki

145 Propargyl-Assisted Selective Amidation Applied in C-terminal Glycine Peptide 
    Conjugation
    Chem. Eur. J. 22, 18865-18872 (2016), doi: 10.1002/chem.201604247
    K. King Ho Vong, S. Maeda, and K. Tanaka

146 Global reaction route mapping of water-catalysed gas phase oxidation of glyoxylic
    acid with hydroxyl radical
    Theoret. Chem. Acc. 135, 259-(1,17) (2016). doi: 10.1007/s00214-016-2019-1
    G. Kaur and Vikas

147 An automated and efficient conformational search of glycine and a glycine-water heterodimer 
    both in vacuum and in aqueous solution.
    Chem. Phys. Lett. 667, 172-179 (2017). doi: 10.1016/j.cplett.2016.11.043
    N. Kishimoto.

148 Global Exploration of Isomers and Isomerization Channels on the Quantum Chemical Potential 
    Energy Surface of H3CNO3. 
    J. Compt. Chem. 38, 669-687 (2017); DOI:10.1002/jcc.24732.
    Koichi Ohno, Naoki Kishimoto, Takeaki Iwamoto, and Hiroko Satoh

149 An automated exploration of the isomerization and dissociation pathways of 
    (E)-1,2-dichloroethene cations and anions
    Chem. Phys. Lett. 674, 77-85 (2017). doi: 10.1016/j.cplett.2017.02.046
    Naoki Kishimoto and Yuito Nishi

150 The effects of water microsolvation on the C2O4 MCO2 CO2 core switching reaction: 
    Perspective from exploration of pathways on the potential energy surfaces of small 
    [(CO2)2(H2O)n] (n = 1 and 2) cluster
    Compt. Theorest. Chem. 1105, 61-68 (2017). doi: 10.1016/j.comptc.2017.02.020
    Manami Kondo, Toshiyuki Takayanagi

151 An automated and efficient conformation search of L-cysteine and L,L-cystine using the scaled 
    hypersphere search method
    Chem Phys Lett, 685, 69-76 (2017). doi: 10.1016/j.cplett.2017.07.029
    Naoki Kishimoto and Hiroki Waizumi

152 Cleavage of a P=P Double Bond Mediated by N-Heterocyclic Carbenes
    Angew. Chem. Int. Ed. 56, 5765-5769 (2017). doi: 10.1002/anie.20171201
    Naoki Hayakawa, Kazuya Sadamori, Shota Tsujimoto, and Miho Hatanaka

153 Organic linkers control the thermosensitivity of the emission intensities
    from Tb(III) and Eu(III) in a chameleon polymer
    Chemical Science, 8, 423-429 (2017). doi: 10.1039/c6sc03006h
    Miho Hatanaka, Yuichi Hirai, Yuichi Kitagawa, Takayuki Nakanishi, Yasuchika Hasegawa,
    and Keiji Morokuma

154 Combined gradient projection/single component artificial force induced reaction
    (GP/SC-AFIR) method for an efficient search of minimum energy conical intersection
    (MECI) geometries
    Chem. Phys. Lett. 674, 141-145 (2017).doi: 10.1016/j.cplett.2017.02.069
    Y. Harabuchi, T. Taketsugu, and S. Maeda

155 Isomerization in gold clusters upon O2 adsorption
    J. Phys. Chem. C, 121, 2661-2668 (2017). doi: 10.1021/acs.jpcc.6b09919
    M. Gao, D. Horita, Y. Ono, A. Lyalin, S. Maeda, and T. Taketsugu

156 An autocatalytic cycle in autoxidation of triethylborane
    Chem. Commun. 53, 7302-7305 (2017). doi: 10.1039/c7cc02541f
    R. Uematsu, C. Saka, Y. Sumiya, T. Ichino, T. Taketsugu, and S. Maeda

157 Exploring the full catalytic cycle of rhodium(I)-BINAP-catalysed isomerisation
    of allylic amines: a graph theory approach for path optimisation
    Chem Sci. 8, 4475-4488 (2017). doi: 10.1039/c7sc00401j
    T. Yoshimura, S. Maeda, T. Taketsugu, M. Sawamura, K. Morokuma, and S. Mori

158 Global search for low-lying crystal structures using the artificial force induced 
    reaction method: A case study on carbon
    Phys. Rev. B, 95, 184110-(1,11) (2017). doi: 10.1103/PhysRevB.95.184110
    M. Takagi, T. Taketusgu, H. Kino, Y. Tateyama, K. Terakura, and S. Maeda

159 Transition-Metal-Free Boryl Substitution Using Silylboranes and Alkoxy Bases
    Synlett. 28, 1258-1267 (2017). doi: 10.1055/s-0036-1588772
    E. Yamamoto, S. Maeda, T. Taketsugu, and H. Ito

160 Full Rate Constant Matrix Contraction Method for Obtaining Branching Ratio of 
    Unimolecular Decomposition
    J. Compt. Chem. 38, 101-109 (2017). doi: 10.1002/jcc.24526
    Y. Sumiya, T. Taketsugu, and S. Maeda