− 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