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
