GRRM-Reference


[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 Oxidative Addition of CH3I to Au- in the Gas Phase. 
    J. Phys. Chem. A, 120, 957-963 (2016). DOI: 10.1021/acs.jpca.5b10168
    S. Muramatsu, K. Koyasu, and T. Tsukuda

148 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.

149 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

150 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

151 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

152 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

153 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

154 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

155 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

156 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

157 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

158 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

159 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

160 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

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

162 Formation of Grignard Reagent-like Complex [CH3MI] via Oxidative Addition of 
    CH3I on Coinage Metal Anions M (M = Cu, Ag, Au) in the Gas Phase.
    Chem. Lett., 46, 676-679 (2017). DOI: 10.1246/cl.170108
    S. Muramatsu, K. Koyasu, and T. Tsukuda

163 Photoassisted Homocoupling of Methyl Iodide Mediated by Atomic Gold in 
    Low-Temperature Neon Matrix.
    J. Phys. Chem. A, 121, 8408-8413 (2017). DOI: 10.1021/acs.jpca.7b08863
    S. Muramatsu, X. Wu, M. Chen, M. Zhou, and T. Tsukuda

164 A Case of a Single Water Molecule Accelerating the Atmospheric Reactions of 
    Hydroxyl Radical at Temperatures Near 200 K.
    Chem. Phys. Lett., 685, 270-274 (2017). DOI: 10.1016/j.cplett.2017.07.080
    R. Kaur, and Vikas

165 DFT and AFIR Study on the Mechanism and the Origin of Enantioselectivity in 
    Iron-Catalyzed Cross-Coupling Reactions. 
    J. Am. Chem. Soc. 139, 16117-16125 (2017). DOI: 10.1021/jacs.7b05917
    A.K. Sharma, W.M.C. Sameera, M. Jin, L. Adak, C. Okuzono, T. Iwamoto, M. Kato, 
    M. Nakamura, and K. Morokuma

166 DFT Studies Provide Mechanistic Insight into Nickel-Catalyzed Cross-Coupling 
    Involving Organoaluminum-Mediated C-O Bond Cleavage.
    Synlett., 28, 2565-2568 (2017). DOI: 10.1055/s-0036-1590863
    Z.-K. Yanga, C. Wang, and M. Uchiyama

167 Multistructural Microiteration Technique for Geometry Optimization and Reaction 
    Path Calculation in Large Systems.
    J. Comput. Chem., 38, 2213-2221 (2017). DOI: 10.1002/jcc.24857
    K. Suzuki, K. Morokuma, and S. Maeda

168 Chemical Pathways for Poly-Anionic Isomerisation in the Metastable Anions of 
    Tetra-Deprotonated Naphthalenen: an Intra-Molecular Inter-Ring Proton-Transfer.
    Phys. Chem. Chem. Phys., 19, 11571-11580 (2017). DOI: 10.1039/c7cp01006k
    Vikas, P. Sangwan, and R. Kaur  

169 Excess Charge Driven Dissociative Hydrogen Adsorption on Ti2O4-.
    Phys. Chem. Chem. Phys., 19, 23154-23161 (2017). DOI: 10.1039/c7cp03798h
    X. Song, M. R. Fagiani, S. Debnath, M, Gao, S. Maeda, T. Taketsugu, S. Gewinner, 
    W. Schollkopf, K. Asrmis, and A. Lyalin

170 Quantum Chemical Exploration of Formaldehyde Clusters (H2CO)n (n=2-4).
    J. Compt. Chem. 39(20), 1498-1507 (2018). DOI:10.1002/jcc.25220.
    Koichi Ohno, Yoshitomo Kodaya, and Hideo Yamakado

171 Global Reaction Route Mapping for Surface Adsorbed Molecules: A Case Study for 
    H2O on Cu(111) Surface.
    Chem. Lett., 47, 396-399 (2018). DOI: 10.1246/cl.171194
    S. Maeda, K. Sugiyama, Y. Sumiya, M. Takagi, and K. Saita

172 Automated Reaction Path Searches for Spin-Forbidden Reactions.
    J. Comput. Chem., 39, 1319-1326 (2018). DOI: 10.1002/jcc.25202
    T. Takayanagi and T. Nakatomi

173 On the Ion-Pair Dissociation Mechanisms in the Small NaCl (H2O)6 Cluster: 
    A Perspective from Reaction Path Search Calculations.
    J. Comput. Chem., (2018). DOI: 10.1002/jcc.25227
    T. Takayanagi, T. Nakatomi, and Y. Yonetani

174 An Infrared Spectroscopic Study on Proton Transfer from CH Bonds in Ionized Dimers 
    of Cyclic Ethers.
    J. Chem. Phys., 148, 094302 (2018). DOI: 10.1063/1.5018639 
    M. Xie, Y. Matsuda, and A. Fujii

175 Correlation between Electronic Shell Structure and Inertness of Cun toward 
    O2 Adsorption at n = 15, 21, 41, and 49.
    J. Phys. Chem. A, 122, 2927-2932 (2018). DOI: 10.1021/acs.jpca.8b00246 
    K. Ohshimo, K. Akimoto, M. Ogawa, W. Iwasaki, H. Yamamoto, M. Tona, K. Tsukamoto, 
    M. Nakano, and F. Misaizu

176 Conflict in the Mechanism and Kinetics of the Barrierless Reaction between SH 
    and NO2 Radicals.
    J. Phys. Chem. A, 122, 1926-1937 (2018). DOI: 10.1021/acs.jpca.7b06916
    R. Kaur and Vikas

177 Implementation and Performance of the Artificial Force Induced Reaction Method 
    in the GRRM17 Program.
    J. Comput. Chem., 39, 233-250 (2018). DOI: 10.1002/jcc.25106
    S. Maeda, Y. Harabuchi, M. Takagi, K. Saita, K. Suzuki, T. Ichino, Y. Sumiya, 
    K. Sugiyama, and Y. Ono

178 An Integrated Experimental and Theoretical Reaction Path Search: Analyses of 
    the Multistage Reaction of an Ionized Diethylether Dimer Involving Isomerization, 
    Proton Transfer, and Dissociation.
    Phys. Chem. Chem. Phys., 20, 14331-14338 (2018). DOI: 10.1039/c7cp08566d
    Y. Matsuda, M. Xie, and A. Fujii

179 Analyses of Trajectory On-the-Fly based on the Global Reaction Route Map.
    Phys. Chem. Chem. Phys., 20, 1364-1372 (2018). DOI: 10.1039/c7cp06528k
    T. Tsutsumi, Y. Harabuchi, Y. Ono, S. Maeda, and T. Taketsugu

180 Cleavage of Two Hydrogen Molecules by Boryldisilenes. 
    Chem. Eur. J., 24, 7774-7780 (2018). DOI : 10.1002/chem.201801286
    T. Kosai and T. Iwamoto

181 Facile Synthesis and Bridgehead-Functionalization of Bicyclo[3.3.3]pentasiloxanes.
    Chem. Commun., 54, 268-270 (2018). DOI: 10.1039/c7cc08790j
    Y. Yokouchi, S. Ishida, T. Onodera, H. Oikawa, and T. Iwamoto

182 Different Photoisomerization Routes Found in the Structural Isomers of Hydroxy 
    Methylcinnamate.
    Phys. Chem. Chem. Phys., 20, 17583-17598 (2018). DOI: 10.1039/c8cp00414e
    S. Kinoshita, Y. Miyazaki, M. Sumida, Y. Onitsuka, H. Kohguchi, Y. Inokuchi, 
    N. Akai, T. Shiraogawa, M. Ehara, K. Yamazaki, Y. Harabuchi, S. Maeda, 
    T. Taketsugu, and T. Ebata

183 Limited Search Characteristics of the Scaled Hypersphere Search Method: 
    A Systematic Case Study for Isomers of BCNOS
    Bull. Chem. Soc. Japan 91, 1625-1629 (2018). doi:10.1246/bcsj.20180107
    Yoshitomo Kodaya, Hideo Yamakado, and Koichi Ohno

184 Quantum Chemical Exploration of Conversion Pathways and Isomeric structures of 
    C16 Molecules.
    Chem. Phys. Lett. 711, 60-65 (2018). DOI: 10.1016/j.cplett.2018.09.020
    Koichi Ohno

185 Mechanism and Kinetics of the Gas-Phase Stereoinversion in Proteinogenic 
    L-Threonine and its Astrophysical Relevance.
    J. Phys. Chem. A, 122, 7572-7586 (2018). DOI: 10.1021/acs.jpca.8b06659
    N. Rani and Vikas

186 Automated Search of Minimum Free-Energy Path by Umbrella Integration
    J. Comput. Chem. 39, 1913-1921 (2018). DOI: 10.10002/jcc.25367
    Y. Mitsuta, S. Yamanaka, T. Kawakami, and M. Okumura

187 Low-Energy Electrocatalytic CO2 Reduction in Water over Mn-Complex Catalyst 
    Electrode Aided by a Nanocarbon Support and K+ Cations.
    ACS Catal., 8, 4452-4458 (2018). DOI: 101021/acscatal.8b01068
    S. Sato, K. Saita, K. Sekizawa, S. Maeda, and T. Morikawa

188 Theoretical Study of Initial Reactions of Amine (CH3)nNH(3-n)(n=1,2,3) with Ozone.
    Chem. Phys. Lett., 692, 111-116 (2018). DOI: 10.1016/j.cplett.2017.12.008
    A. Furuhama, T. Imamura, S. Maeda, and T. Taketsugu   

189 Exploring Potential Crossing Seams in Periodic Systems: Intersystem Crossing 
    Pathways in the Benzene Crystal
    J. Chem. Phys., 149, 072329-(1,5) (2018). DOI: 10.1063/1.5025023
    K. Saita, M. Takagi, Y. Harabuchi, H. Okada, and S. Maeda

190 Exploring Radiative and Nonradiative Decay Paths in Indole, Isoindole, Quinoline, 
    and Isoquinoline.
    Photochem. Photobiol. Sci., 17, 315-322 (2018). DOI: 10.1039/c7pp00385d
    Y. Harabuchi, K. Saita, and S. Maeda

191 Resolving the Excited State Relaxation of Dynamics of Guanosine Monomers and 
    Hydrogen-Bonded Homodimers in Chloroform Solution. 
    Chem. Phys., 515, 480-492 (2018). DOI: 10.1016/j.chemphys.2018.07.014  
    R.A. Ingle, G.M. Roberts, K. Rottger, H.J.B. Marroux, F.D. Sonnichsen, M. Yang, 
    L. Szye, Y. Harabuchi, and S. Maeda

192 On-the-fly Molecular Dynamics Study of the Excited-State Branching Reaction of 
    Alpha-Methyl-cis-Stilbene.
    Chem. Phys., 515, 564-571 (2018). DOI: 10.1016/j.chemphys.2018.08.017
    T. Tsutsumi, Y. Harabuchi, R. Yamamoto, S. Maeda, and T. Taketsugu

193 Time-Dependent Density Functional Theory Study on Higher Low-Lying Excited States 
    of Au25(SR)18-.
    J. Phys. Chem. C, 122, 4097-4104 (2018). DOI: 10.1021/acs.jpcc.7b12723  
    M. Ebina, T. Iwasa, Y. Harabuchi, and T. Taketsugu

194 Ultrafast Nonadiabatic Cascade and Subsequent Photofragmentation of Extrime 
    Ultraviolet Excited Caffeine Molecule.
    J. Phys. Chem. Lett., 9, 6927-6933 (2018). DOI: 10.1021/acs.jpclett.8b02964
    A. Marciniak, K. Yamazaki, S. Maeda, M. Reduzzi, V. Despre, M. Herve, M. Meziane, 
    T.A. Niehaus, V. Loriot, A.I. Kuleff, B. Schindler, I. Compagnon, G. Sansone, 
    and F. Lepine

195 Designing the Backbone of Hexasilabenzene Derivatives with a High Unimolecular 
    Kinetic Stability.
    Chem. Eur. J., 24, 12264-12268 (2018). DOI: 10.1002/chem.201801699
    Y. Sumiya and S. Maeda

196 Visualization of the Intrinsic Reaction Coordinate and Global Reaction 
    Route Map by Classical Multidimensional Scaling.
    J. Chem. Theory Comput., 14, 4263-4270 (2018). DOI: 10.1021/acs.jctc.8b00176
    T. Tsutsumi, Y. Ono, Z. Arai, and T. Taketsugu

197 Exploration of Carbon Allotropes with Four-Membered Ring Structures on Quantum 
    Chemical Potential Energy Surfaces.
    J. Comput. Chem. 40, 14-28 (2019), DOI: 10.1002/jcc.25556
    Koichi Ohno, Hiroko Satoh, Takeaki Iwamoto, Hiroaki Tokoyama, and Hideo Yamakado

198 Quantum Chemical Exploration of Dimeric forms of Polycyclic Aromatic Hydrocarbons, 
    Naphthalene, Perylene, and Coronene.
    Chem. Phys. Lett. 716, 147-154 (2019). DOI: 10.1016/j.cplett.2018.12.039
    Koichi Ohno, Hiroko Satoh, and Takeaki Iwamoto

199 Geometry Optimizations and Evaluation of Electronic properties of Prism Carbon 
    Tubes by Density Functional Theory Using Plane Waves.
    Chem. Phys. Lett. 718, 32-37 (2019). DOI: 10.1016/j.cplett.2019.01.030
    Yoshitomo Kodaya, Takuto Oki, Hideo Yamakado, Hiroaki Tokoyama, and Koichi Ohno 

200 Quantum Chemical Exploration of New π-electron Systems: Capsule-Formed Dimers of 
    Polycyclic Aromatic Hydrocarbons.
    Chem. Phys. Lett. 725, 59-65 (2019). DOI:10.1016/j.cplett.2019.04.018
    K. Ohno, H. Satoh, and T. Iwamoto

201 The Rise of Catalyst Informatics: Towards Catalyst Genomics
    ChemCatChem. 11, 1-7 (2019). DOI: 10.1002/cctc.201801956R1
    K. Takahashi, L. Takahashi, I. Miyazato, J. Fujima, Y. Tanaka, T. Uno, H. Satoh, 
    K. Ohno, M. Nishida, K. Hirai, J. Ohyama, T.N. Nguyen, S. Nishimura, and T. Taniike

202 Exploring Approximate Geometries of Minimum Energy Conical Intersections by TDDFT 
    Calculations.
    Chem. Phys. Lett. X, 2 1000 (2019). DOI: 10.1016/j.cpletx.2019.100007
    Y. Harabuchi, M. Hatanaka, and S. Maeda

203 A Theoretical Study on the Mechanism of the Oxidative Deborylation/C-C Coupling 
    Reaction of Borepin Derivatives.
    J. Org. Chem., 84, 1941-1950 (2019). DOI: 10.1021/acs.joc.8b02917
    C. Ozen, Y. Shoji, T. Fukushima, and S. Maeda 

204 Combined Automated Reaction Pathway Searches and Sparse Modeling Analysis 
    for Catalytic Properties of Lowest Energy Twins of Cu13.
    J. Phys. Chem. A, 123, 210-217 (2019). DOI: 10.1021/acs.jpca.8b08868
    T. Iwasa, T. Sato, M. Takagi, M. Gao, A. Lyalin, M. Kobayashi, K. Shimizu, 
    S. Maeda, and T. Taketsugu

205 Roles of Closed- and Open-Loop Conformations in Large-Scale Structural 
    Transitions of L-Lactate Dehydrogenase.
    ACS Omega 4, 1178-1184 (2019). DOI: 10.1021/acsomega.8b02813
    K. Suzuki, S. Maeda, and K. Morokuma

206 A Reaction Path Network for Wohler's Urea Synthesis.
    Chem. Lett., 48, 47-50 (2019). DOI: 10.1246cl.180850 
    Y. Sumiya and S. Maeda 

207 Excited-State Reactivity of [Mn(im)(CO)3(phen)]+: A Structural Exploration.
    J. Comput. Chem., 40, 72-81 (2019). DOI: 10.1002/jcc.25535
    M. Fumanal, Y. Harabuchi, E. Gindensperger, S. Maeda, and C. Daniel

208 Quantum Dynamics Calculation of the Annihilation Spectrum for Positron-Proline 
    Scattering.
    Comput. Theoret. Chem., 1147, 1-7 (2019). DOI: 10.1016/j.comptc.2018.11.013
    Y. Sugiura, K. Suzuki, S. Koido, T. Takayanagi, Y. Kita, and M. Tachikawa

209 Crystal Structure Exploration of Boron Nitride Polymorphs using Anharmonic 
    Downward Distortion Following Method with Potential Energy Surface Modified 
    by the Inverse of Lattice Volume.
    Chemistry Letters, 48, 1288-1291 (2019), DOI: 10.1246/cl.190520
    Y. Kodaya, T. Oki, H. Yamakado, H. Tokoyama, and K. Ohno

210 Quantum Chemical Calculations for the Norbadione A Complexes with Cs+,K+, and 
    Na+ in Gas and Aqueous Phases.
    Chem. Phys. Lett. 730, 26-31 (2019). DOI:10.1016/j.cplett.2019.05.012
    Hiroya Suno, Masahiko Machida

211 Atomistic Analysis of Electrolytes: Redox Potentials and Electrochemical 
    Reactions in a Lithium-Ion Battery
    "Multiscale Simulations for Electrochemical Devices", Ed. Ryoji Asahi,
    Jenny Stanford Publishing, 2019. 
    Kaito Miyamoto

212 A Multiscale Model for the Synthesis of Thermosetting Resins: From the Addition 
    Reaction to Cross-Linked Network Formation.
    Chemical Physics Letters, 720, 64-69 (2019). DOI: 10.1016/j.cplett.2019.02.012
    J. Li, J. Sakamoto, H. Waizumi, Y. Oya, Y. Huang, N. Kishimoto, and T. Okabe

213 Hydration Effect on Positron Binding Ability of Proline: Position Attachment 
    Induces Proton-Transfer to Form Zwitterionic Structure.
    J. Phys. Chem. A, 123, 1217-1224 (2019). DOI: 10.1021/acs.jpca.8b11653
    K. Suzuki, Y. Sugihara, T. Takayanagi, Y. Kita, and M. Tachikawa

214 Automated Reaction Path Search Calculations of Spin-Inversion Mechanisms 
    in the 6,4,2Nb + C2H4 Reaction.
    Compt. Theoret. Chem. 1155, 31-37 (2019). DOI: 10.1016/j.comptc.2019.03.021
    M. Kawano, S. Koido, T. Nakatomi, Y. Watanabe, and T. Takayanagi

215 Global Ab Initio Exploration of Potential Energy Surfaces for Radical Generation 
    in the Initial Stage of Benzene Oxidation.
    RSC Advances, 9, 16900-16908 (2019). DOI: 10.1039/c9ra03048d
    H.-B. Li and Q. Jia

216 Spin-Inversion Mechanisms in the Reactions of Transition Metal Cations 
    (Sc+, Ti+, V+, Cr+, Mn+, Fe+, Co+, Ni+, and Cu+) with OCS in the Gas Phase: 
    A Perspective from Automated Reaction Path Search Calculations.
    Int. J. Quant. Chem. e25908. DOI: 10.1002/qua25908
    T. Nakatomi, S. Koido, Y. Watabe, and T. Takayanagi

217 Understanding CO Oxidation on the Pt(111) Surface Based on a Reaction Route Network.
    Phys. Chem. Chem. Phys.  21, 14366-14375 (2019). DOI: 10.1039/c8cp06856a
    K. Sugiyama, Y. Sumiya, M. Takagi, K. Saita, and S. Maeda

218 The Direct Observation of the Doorway 1nπ* State of Methylcinnamate and 
    Hydrogen-Bonding Effects on the Photochemistry of Cinnamated-Based Sunscreens.
    Phys. Chem. Chem. Phys. 21, 19755-19763 (2019). DOI: 10.1039/c9cp02914a
    S.-N. Kinoshita, Y. Inokuchi, Y. Onitsuka, H. Kohguchi, N. Akai, T. Shiraogawa, 
    M. Ehara, K. Yamazaki, Y. Harabuchi, S. Maeda, and T. Ebata

219 Zn(OTf)2-Mediated Annulations of N-Propargylated Tetrahydrocarbolines: 
    Divergent Synthesis of Four Distinct Alkaloidal Scaffolds.
    Chemical Science 10, 5686-5698 (2019). DOI: 10.1039/c9sc01507h
    S. Yorimoto, A. Tsubouchi, H. Mizoguchi, H. Oikawa, Y. Tsunekawa, T. Ichino, 
    S. Maeda, and H. Oguri

220 On Benchmarking of Automated Methods for Performing Exhaustive Reaction Path Search.
    J. Chem. Theory Comput. 15, 2111-2115 (2019). DOI: 10.1021/acs.jctc.8b01182
    S. Maeda and Y. Harabuchi

221 CO2 Adsorption on Ti3O6-: A Novel Carbonate Binding Motif.
    J. Phys. Chem. A 123, 8439-8446 (2019). DOI: 10.1021/acs.jpcc.8b10724
    S. Debnath, X. Song, M.R. Fagiani, M.L. Weichman, M. Gao, S. Maeda, T. Taketsugu, 
    W. Schöllkopf, A. Lyalin, D.M. Neumark, and K.R. Asmis

222 One-Minute Joule Annealing Enhances the Thermoelectric Properties of Carbon 
    Nanotube Yarns via the Formation of Graphene at the Interface.
    Appl. Energy Mater. 2, 7700-7708 (2019). DOI: 10.1021/acsaem.9b01736
    M. Hada, T. Hasegawa, H. Inoue, M. Takagi, K. Omoto, D. Chujo, S. Iemoto, T. Kuroda, 
    T. Morimoto, T. Hayashi, T. Iijima, T. Tokunaga, N. Ikeda, K. Fujimori, C. Itoh, 
    T. Nishikawa, Y. Yamashita, T. Kiwa, S. Koshihara, S. Maeda, and Y. Hayashi

223 Femtosecond Electronic Relaxation and Real-Time Vibrational Dynamics in 
    2'-Hydroxychalcone.
    Phys. Chem. Chem. Phys. 21, 5344-5358 (2019). DOI: 10.1039/c8cp06405a
    Y. Yamakita, N. Yokoyama, B. Xue, N. Shiokawa, Y. Harabuchi, S. Maeda, 
    and T. Kobayashi

224 A Systematic Study on Bond Activation Energies of NO, N2, and O2 on Hexamers of 
    Eight Transition Metals.
    Chem. Cat. Chem. 11, 1-9 (2019). DOI: 10.1002/cctc.201801595
    T. Ichino, M. Takagi, and S. Maeda

225 Iridium-Catalyzed Asymmetric Borylation of Unactivated Methylene C(sp3)-H Bonds.
    J. Am. Chem. Soc. 141, 6817-6821 (2019).
    R.L. Reyes, T. Iwai, S. Maeda, and M. Sawamura

226 Understanding the Acetalization Reaction Based on its Reaction Path Network.
    Chem. Systems Chem. 1, e1900022 (2019). DOI: 10.1002/syst.201900022
    Y. Sumiya, Y. Tabata, and S. Maeda

227 Computational Analysis of Two-State Reactivity in β-Hydride Elimination Mechanisms 
    of Fe(II)- and Co(II)-Alkyl Complexes Supported by β-Diketiminate Ligand.
    Organometallics 38, 3582-3589 (2019). DOI: 10.1021/acs.organomet.9b00418
    T. Takayanagi K. Saito, H. Suzuki, Y. Watabe, and T. Fujihara

228 Quantum Chemical Exploration of Intermolecular Reactions of Acetylene 
    J. Comput. Chem. 41, 687-697 (2020). DOI: 10.1002/jcc.26120
    Koichi Ohno, Takuto Oki, and Hideo Yamakado

229 Searching the crystal structure of silicon using the generalized scaled 
    hypersphere search method with the rapid nuclear motion approximation.
    J. J. A. Phys.  59, 035503(2020). DOI: 10.35848/1347-4065/ab7723
    Yuuki Midoro, Yoshitomo Kodaya, Hideo Yamakado, and Koichi Ohno

230 Quantum Chemical Exploration of Polymerized Forms of Polycyclic Aromatic 
    Hydrocarbons: D6h Tetramer and Polymer of Coronene.
    Chem. Phys. Lett. 747, 137366 (2020). DOI: 10.1016/j.cplett.2020.137366
    K. Ohno, H. Satoh, and T. Iwamoto

231 Visualization of dynamics effect: projection of on-the-fly trajectories 
    to the subspace spanned by the static reaction path network.
    J. Chem. Theory Comput., 16, 4029-4037 (2020). DOI: 10.1021/acs.jctc.0c00018
    T. Tsutsumi, Y. Ono, Z. Arai, and T. Taketsugu

232 Migrations and Catalytic Action of Water Molecules in the Ionized Formamide
    -(H2O)2 Cluster.
    J. Phys. Chem. A, 124, 2802-2807 (2020). doi:10.1021/acs.jpca.0c00637
    Y. Matsuda, Y. Hirano, S. Mizutani, D. Sakai, A. Fujii, S. Maeda, and K. Ohno

233 Conformation Search of Glycine by Applying the Scaled Hypersphere Search Method 
    to Discrete Atoms in the Molecule.
    Chemistry Letters, 49, 826-827 (2020). DOI: 10.1246/cl.200239
    Y. Midoro, Y. Kodaya, T. Oki, A. Mukai, H. Yamakado, and K. Ohno

234 Long-distance proton transfer induced by a single ammonia molecule: ion mobility 
    mass spectrometry of protonated benzocaine reacted with NH3. 
    Phys. Chem. Chem. Phys., 22, 8164-8170 (2020). DOI: 10.1039/C9CP06923B
    Keijiro Ohshimo, Shun Miyazaki, Keigo Hattori, and Fuminori Misaizu

235 Analytical Method Using a Scaled Hypersphere Search for High-Dimensional 
    Metadynamics Simulations.
    J. Chem. Theory Comput., 16, 3869-3878 (2020). DOI:10.1021/acs.jctc.0c00010
    Y. Mitsuta and Y. Shigeta

236 Spin-inversion mechanisms in O2 binding to a model heme complex revisited by 
    density function theory calculations.
    J. Comput. Chem. 41, 1130-1138 (2020). DOI: 10.1002/jcc.26159
    K. Saito, Y. Watabe, T. Fujihara, T. Takayanagi, and J. Hasegawa

237 Geometric Analysis of Anharmonic Downward Distortion Following Paths.
    J. Comput. Chem., 42, 27-39 (2021). DOI: 10.1002/jcc.26430
    S. Ebisawa, T. Tsutsumi, and T. Taketsugu

238 High Performance Global Exploration of Isomers and Isomerization Channels on 
    Quantum Chemical Potential Energy Surface of H5C2NO2.
    J. Comput. Chem. 42, 192-204 (2021). DOI: 10.1002/jcc.26446
    K. Ohno, N. Kishimoto, T. Iwamoto, H. Satoh, and H. Watanabe

239 G-RMSD: Root Mean Square Deviation Based Method for Three-dimensional Molecular 
    Similarity Determination.
    Bull. Chem. Soc. Jpn. (in press)  https://doi.org/10.1246/bcsj.20200258
    Tomonori Fukutani, Kohei Miyazawa ,Satoru Iwata , and Hiroko Satoh

240 Molecular dynamics simulation of cross-linking processes and material properties 
    for epoxy resins using first-principle calculation combined with global reaction 
    route mapping algorithms.
    Chem. Phys. Lett. 762, 138104 (2021). DOI: 10.1016/j.cplett.2020.138104
    Yutaka Oya, Masahiro Nakazawa, Keiichi Shirasu, Yuki Hino, Kyosuke Inuyama,
    Gota Kikugawa, Jing Li, Riichi Kuwahara, Naoki Kishimoto, Hiroki Waizumi,
    Masaaki Nishikawa, Anthony Waas, Nobuyuki Odagiri, Andrew Koyanagi, Marco Salviato,
    and Tomonaga Okabe

241 Real-Time Probing of an Atmospheric Photochemical Reaction by Ultrashort Extreme 
    Ultraviolet Pulses: Nitrous Acid Release from o-Nitrophenol
    J. Phys. Chem. Lett., 12, 674-679 (2021). Doi: 10.1021/acs.jpclett.0c03297
    Y. Nitta, O. Schalk, H. Igarashi, S. Wada, T. Tsutsumi, K. Saita, T. Taketsugu, 
    and T. Sekikawa

242 Amine/epoxy stoichiometric ratio dependence of crosslinked structure and ductility 
    in amine-cured epoxy thermosetting resins
    J Appl Polym Sci. 138, e50542 (2021). DOI: 10.1002/app.50542
    N. Odagiri, K. Shirasu, Y. Kawagoe, G. Kikugawa, Y. Oya, N. Kishimoto, F. S. Ohuchi, 
    T. Okabe

243 Application of Reaction Path Search Calculations to Potential Energy Surface Fits.
    J. Phys. Chem. A 125, 3994-4002 (2021). DOI: 10.1021/acs.jpca.1c01512
    T. Takayanagi

244 SN1 reaction mechanisms of tert-butyl chloride in aqueous solution: What can be 
    learned from reaction path search calculations and trajectory calculations for 
    small hydrated clusters?
    Comput. Theoret. Chem. 1201, 113278 (2021). DOI: 10.1016/j.comptc.2021.113278
    Takuma Otomo, Haruya Suzuki, Ryusei Iida, Toshiyuki Takayanagi

245 Ring-Polymer Molecular Dynamics Calculations of Thermal Rate Coefficients and 
    Branching Ratios for the Interstellar H3+ + CO → H2 + HCO+/HOC+ Reaction and 
    Its Deuterated Analogue.
    J. Phys. Chem. A 125, 10750-10756 (2021). doi: 10.1021/acs.jpca.1c09160
    Kohei Saito, Yu Hashimoto, Toshiyuki Takayanagi

246 Switching the relaxation pathway by steric effects in conjugated dienes.
    J. Phys. B: At. Mol. Opt. Phys. 54, 174004 (2021). doi: 10.1088/1361-6455/ac274c
    Tateharu Tentaku, Ryunosuke Atobe, Takuro Tsutsumi, Sota Satoh,
    Yu Harabuchi, Tetsuya Taketsugu, Taro Sekikawa

247 Visualization of reaction route map and dynamical trajectory in reduced dimension.
    Chem. Commun., 57, 11734-11750 (2021). DOI: 10.1039/d1cc04667e
    Takuro Tsutsumi, Yuriko Onob, Tetsuya Taketsugu

248 One-to-One Correspondence between Reaction Pathways and Reactive Orbitals.
    J. Chem. Theory Comput., 17, 6901-6909 (2021). doi: 10.1021/acs.jctc.1c00693
    Masatoshi Hasebe, Takuro Tsutsumi, Tetsuya Taketsugu, and Takao Tsuneda

249 Molecular understanding of the interaction of amino acids with sulfuric acid 
    in the presence of water and the atmospheric implication.
    Chemosphere 210, 215-223 (2018). DOI: 10.1016/j.chemosphere.2018.07.014
    P. Ge, G. Luo, Y. Luo, W. Huang, H. Xie, J. Chen, J. Qu

250 A molecular-scale study on the hydration of sulfuric acid-amide complexes 
    and the atmospheric implication.
    Chemosphere 213, 453-462 (2018). DOI: 10.1016/j.chemosphere.2018.09.068
    P. Ge, G. Luo, Y. Luo, W. Huang, H. Xie, J. Chen

251 Theoretical study of the hydration effects on alkylamine and alkanolamine 
    clusters and the atmospheric implication.
    Chemosphere 243, 125323 (2020). DOI: 10.1016/j.chemosphere.2019.125323
    P. Ge, G. Luo, W. Huang, H. Xie, J. Chen, Y. Luo

252 Fluorescence Enhancement of Aromatic Macrocycles by Lowering Excited Singlet 
    State Energies.
    J. Org. Chem. 85, 150-157 (2020). DOI: 10.1021/acs.joc.9b02379
    K. Ikemoto, T. Tokuhira, A. Uetani, Y. Harabuchi, S. Sato, S. Maeda, H. Isobe

253 Rate constant matrix contraction method for systematic analysis of reaction 
    path networks.
    Chem. Lett. 2020, 49, 553-564. DOI: 10.1246/cl.200092
    Y. Sumiya, S. Maeda

254 Extra-terrestrial gas-phase stereoinversion in amino acid leucine: thermal 
    and photochemical channels.
    ChemPhysChem 21, 1107-1118 (2020). DOI: 10.1002/cphc.202000230
    N. Rani, Vikas

255 Discovery of a synthesis method for a difluoroglycine derivative based on a path
    generated by quantum chemical calculations.
    Chem. Sci. 11, 7569-7577 (2020). DOI: 10.1039/d0sc02089c
    T. Mita, Y. Harabuchi, S. Maeda 

256 AFIR explorations of transition states of extended unsaturated systems: 
    automatic location of ambimodal transition states.
    Phys. Chem. Chem. Phys. 22, 13942 (2020). DOI: 10.1039/d0cp02379e
    T. Ito, Y. Harabuchi, S. Maeda

257 Computational searches for crystal structures of dioxides of group 14 elements 
    (CO2, SiO2, GeO2) under ultrahigh pressure.
    RSC Adv. 10, 22156 (2020). DOI: 10.1039/d0ra03359f
    H. Nabata, M. Takagi, K. Saita, S. Maeda

258 Global search for crystal structures of carbon under high pressure.
    ACS Omega, 5, 18142-18147 (2020). DOI: 10.1021/acsomega.0c01709
    M. Takagi, S. Maeda

259 Ineffective OH pinning of the flipping dynamics of a spherical guest within 
    a tight-fitting tube.
    Angew. Chem. Int. Ed. 59, 14570-14576 (2020). DOI: 10.1002/anie.202005538
    T. Matsuno, M. Someya, S. Sato, S. Maeda, H. Isobe

260 Palladium-catalyzed C-H iodination of arenes by means of sulfinyl directing groups.
    Chem. Asian J. 15, 2442-2446 (2020). DOI: 10.1002/asia.202000591
    H. Saito, K. Yamamoto, Y. Sumiya, L.-J. Liu, K. Nogi, S. Maeda, H. Yorimitsu

261 A theoretical study on the alkali metal carboxylate-promoted L-lactide polymerization.
    J. Comput Chem. 41, 2197-2202 (2020). DOI: 10.1002/jcc.26386
    C. Ozen, T. Satoh, S. Maeda

262 Kinetic prediction of reverse intersystem crossing in organic donor-acceptor molecules.
    Nature Comm. 11, 3909 (2020). DOI: 10.1038/s41467-020-17777-2
    N. Aizawa, Y. Harabuchi, S. Maeda, Y.-J. Pu

263 Search for Crystal Structure Candidates by Applying the Generalized Scaled Hypersphere 
    Search Method to Volume of Unit Cell Containing Quasi Rigid Body Approximated Atoms and 
    Molecules.
    Chem. Lett. 50, 1559-1561 (2021). DOI:10.1246/cl.210227
    Y. Midoro, T. Oki, Y. Kodaya, H. Yamakado

264 Exploring paths of chemical transformations in molecular and periodic systems: 
    An approach utilizing force.
    WIREs Comput Mol Sci. 11, e1538 (2021). DOI: 10.1002/wcms.1538
    S. Maeda, Y. Harabuchi

265 Natural reaction orbitals for characterizing electron transfer responsive to nuclear 
    coordinate displacement.
    Phys. Chem. Chem. Phys. 24, 3532-3543 (2022). doi: 10.1039/d1cp04491e
    S. Ebisawa, M. Hasebe, T. Tsutsumi, T. Tsuneda, T. Taketsugu