csj catalogue vol2 press02 · 2016-08-01 · csj journal selects vol. 2 −64 − a theoretical...
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− 63 − CSJ Journal Selects Vol. 2
Theoretical Chemistry
Dielectrically-Consistent Stell Correction for Integral Equation Theory on Electrolyte Solutions
Tsuyoshi Yamaguchi* and Shinobu KodaBull. Chem. Soc. Jpn. 2015, 88, 804-813
doi:10.1246/bcsj.20150041
0 0.5 1 1.5 2 2.5 3
k2 c OO
(k)
k/Å-1
0
DRISM
RISM
NewTheory
Selected Paper Electrolyte Solutions; DRISM Theory Modifications
T. Yamaguchi
Anharmonic Downward Distortion Following for Automated Exploration of Quantum Chemical Potential Energy Surfaces
Satoshi Maeda,* Tetsuya Taketsugu,Keiji Morokuma,* and Koichi Ohno*Bull. Chem. Soc. Jpn. 2014, 87, 1315-1334
doi:10.1246/bcsj.20140189
DCTSADD
Enantioselectivity
Vibrational spectroscopy
H-bonded clusterRoaming
Photodissociation
Award Accounts Automated Reaction Path Search Method; GRRM Strategy
S. Maeda
Theoretical Study of the π → π* Excited States of Oligoacenes: A Full π-Valence DMRG-CASPT2 Study
Yuki Kurashige* and Takeshi YanaiBull. Chem. Soc. Jpn. 2014, 87, 1071-1073
doi:10.1246/bcsj.20140180 BCSJ Award Article Oligoacenes Excited States; Density Matrix Renormalization Group (DMRG) Method
Y. Kurashige
A Computational Study of the Interaction of Amphiphilic α-Helical Cell-Penetrating Peptides with Heparan Sulfate
Ji Yang, Tadaomi Furuta, Minoru Sakurai, Hiroshi Tsutsumi, and Hisakazu Mihara*Bull. Chem. Soc. Jpn. 2014, 87, 1074-1082
doi:10.1246/bcsj.20140136 Selected Paper Cell-penetrating Peptides; Heparan Sulfate; MD Simulations
H. Mihara
Computational Mutation Design of Diol Dehydratase: Catalytic Ability toward Glycerol beyond the Wild-Type Enzyme
Kazuki Doitomi, Hiromasa Tanaka,Takashi Kamachi, Tetsuo Toraya, andKazunari Yoshizawa*Bull. Chem. Soc. Jpn. 2014, 87, 950-959
doi:10.1246/bcsj.20140115 Selected Paper Diol Dehydratase; QM/MM Calculations
K. Yoshizawa
− 64 −CSJ Journal Selects Vol. 2
A Theoretical Study on Reduction of Acyl Radicals with Borohydride Anions
Takuji Kawamoto, Hiroshi Matsubara,* and Ilhyong RyuChem. Lett. 2014, 43, 1140-1142
doi:10.1246/cl.140370
E1‡ H
O
H3B
116.4°
E2‡
TS ketyl
"Hydride transfer"
H
OH3B
SD (0.70)
complex
O
H
H
HB
H
H
HSD (0.73)
HH
Editor's Choice Borohydride Reduction of Acyl Radicals; DFT Calculations
H. Matsubara
Combined Experimental and DFT Study of the Chemical Binding of Copper Ions on the Surface of Nanodiamonds
Ilya D. Gridnev,* Vladimir Yu. Osipov, Alexander E. Aleksenskii, Alexander Ya. Vul’, and Toshiaki EnokiBull. Chem. Soc. Jpn. 2014, 87, 693-704
doi:10.1246/bcsj.20130345 Selected Paper Nanodiamonds Surface; DFT Calculations
I. D. Gridnev
Substituent R-Effects on Intermolecular Resonance-Assisted Hydrogen (H) Bonds: Theoretical Analysis of Double H-Bonded Dimers of Carboxylic Acids
Kiyohiko Tabayashi* and Osamu TakahashiBull. Chem. Soc. Jpn. 2014, 87, 479-490
doi:10.1246/bcsj.20130291 Selected Paper Carboxylic Acid Double H-Bonded Dimers; MP2 Calculations
K. Tabayashi
Computational Study on the Mechanism of the Electron-Transfer-Induced Repair of the (6–4) T–T Photoproduct of DNA by Photolyase: Possibility of a Radical Cation Pathway
Toshiaki Matsubara,* Nozomi Araida,Daichi Hayashi, and Hatsumi YamadaBull. Chem. Soc. Jpn. 2014, 87, 390-399
doi:10.1246/bcsj.20130298
Reaction coordinate
Rel
ativ
e en
ergy
/kca
l mol
−1
1Aa1Ac
2Aa
TS1Aa
3Aa
4Aa2Ac
TS1Ac
3Ac
(6-4) T-T photoproduct
Radical cation pathway
Radical anion pathway
Repaired T:T fragments
0.0
-25.0
25.0
50.0
BCSJ Award Article DNA Photoproducts; DFT Calculations
T. Matsubara
Theoretical Study on Intermolecular Interactions in Complexes of Cyclodextrins with Bile Acids: DFT and Ab Initio Fragment Molecular Orbital Calculations
Lan Yao, Yukie Mori, and Keiko Takano*Bull. Chem. Soc. Jpn. 2014, 87, 258-266
doi:10.1246/bcsj.20130205 Selected Paper Cyclodextrins Inclusion Complexes; Ab Initio FMO Calculations
K. Takano
− 65 − CSJ Journal Selects Vol. 2
Theoretical Study on the Selective Fluorescence of PicoGreen: Binding Models and Photophysical Properties
Masaki Okoshi, Patchreenart Saparpakorn, Yuta Takada, Supa Hannongbua, andHiromi Nakai*Bull. Chem. Soc. Jpn. 2014, 87, 267-273
doi:10.1246/bcsj.20130260
S0-S1 conical intersection
S0 ground state
S1 excited state
with DNAwithout DNA
Nonradiativedeactivation
Radiativedeactivation
hν
∆
Rotation ofbenzothiazole
Selected Paper DNA/PicoGreen Complexes; Fluorescence Enhancement Mechanism
H. Nakai
A Density Functional Analysis on Formation of Rubidium and Cesium Atomic Clusters in the Highest Spin State
Xuan Liu,* Haruhiko Ito, and Eiko TorikaiBull. Chem. Soc. Jpn. 2013, 86, 1248-1255
doi:10.1246/bcsj.20130165 Selected Paper Rb and Cs Atomic Clusters; DFT Calculations
X. Liu
Quantum Chemical Studies on Dioxygen Activation and Methane Hydroxylation by Diiron and Dicopper Species as well as Related Metal–Oxo Species
Kazunari YoshizawaBull. Chem. Soc. Jpn. 2013, 86, 1083-1116
doi:10.1246/bcsj.20130127
100105110115120125130135-15
-14
-13
-12
-11
-102.382.252.121.991.851.711.561.42CH4 CH3OH
O–O distance/Å
Ene
rgy/
eVθ/deg
au (4σu*)
au (4σu*)
au (4σu*)
occupied
His
His
His
His(µ-η2: η2-O2)Cu2 (µ-O)2Cu2
Dioxygen activation
O O O O
Award Accounts O2 Activation and CH4 Hydroxylation by Fe2, Cu2 Species; Extended Hückel
K. Yoshizawa
Theoretical Study on the Excited Electronic States of Coronene and Its π-Extended Molecules Using the Symmetry-Adapted Cluster-Configuration Interaction Method
Ryoichi Fukuda* and Masahiro EharaBull. Chem. Soc. Jpn. 2013, 86, 445-451
doi:10.1246/bcsj.20120317 Selected Paper Coronene Excited Electronic States; SAC-CI Method
R. Fukuda
A Minimal Implementation of the AMBER-PAICS Interface for Ab Initio FMO-QM/MM-MD Simulation
Takuya Okamoto, Takeshi Ishikawa, Yoshiyuki Koyano, Norifumi Yamamoto, Kazuo Kuwata, and Masataka Nagaoka*Bull. Chem. Soc. Jpn. 2013, 86, 210-222
doi:10.1246/bcsj.20120216 Selected Paper AMBER-PAICS Interface; Ab Initio FMO-QM/MM-MD Simulation
Y. Koyano
− 66 −CSJ Journal Selects Vol. 2
Accurate and Fast Evaluation of Three-Center Nuclear Attraction Integrals of Coulomb–Yukawa Like Correlated Interaction Potentials and Slater Type Orbitals
Israfil I. Guseinov and Nurşen Seçkin Görgün*Bull. Chem. Soc. Jpn. 2013, 86, 31-36
doi:10.1246/bcsj.20120243
10 11 12 13 14 15 16
-5
-4
-3
-2
-1
0
1
2
3
∆fN
'x10
-9
N'
α=2α=1α=0
Selected Paper Three-center Nuclear Attraction Integrals; Slater-type Orbitals
I. I. Guseinov