Works matching IS 00207608 AND DT 2013 AND VI 113 AND IP 4

Results: 31

Mechanism of the aerobic oxidation of methanol to formic acid on Au8−: A DFT study.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 428, doi. 10.1002/qua.24056

By:

Karanjit, Sangita;
Bobuatong, Karan;
Fukuda, Ryoichi;
Ehara, Masahiro;
Sakurai, Hidehiro

Publication type:

Article

Excitation energy transfer in GFP-X-CFP model peptides (X = amino acids): Direct Versus through-bridge energy transfers.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 563, doi. 10.1002/qua.24027

By:

Kawatsu, Tsutomu;
Hasegawa, Jun‐ya

Publication type:

Article

Antidot effects on the open-shell characters and second hyperpolarizabilities of rectangular graphene nanoflakes.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 605, doi. 10.1002/qua.24089

By:

Yoneda, Kyohei;
Minamide, Shu;
Yamada, Taishi;
Ito, Soichi;
Minami, Takuya;
Kishi, Ryohei;
Shigeta, Yasuteru;
Nakano, Masayoshi

Publication type:

Article

Inside Cover, Volume 113, Issue 4.

Published in:: International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. iii, doi. 10.1002/qua.24385
Publication type:: Article

Quantum chemical study on molecular-level affinity of DJ-1 binding compounds.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 574, doi. 10.1002/qua.24132

By:

Shigemitsu, Yasuhiro

Publication type:

Article

Theoretical EXAFS studies of a model of the oxygen-evolving complex of photosystem II obtained with the quantum cluster approach.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 474, doi. 10.1002/qua.24143

By:

Li, Xichen;
Sproviero, Eduardo M.;
Ryde, Ulf;
Batista, Victor S.;
Chen, Guangju

Publication type:

Article

Density functional theory studies on the addition and abstraction reactions of OH radicals with terephthalate dianions.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 418, doi. 10.1002/qua.24022

By:

Tanaka, Nobuaki;
Itoh, Shigeo;
Nishikiori, Hiromasa

Publication type:

Article

Theoretical studies of electrostatic effect of protein environment on electronic structures and chemical indices of the active site of oxygenated and deoxygenated hemerythrin.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 497, doi. 10.1002/qua.24107

By:

Takano, Yu;
Yamaguchi, Kizashi;
Nakamura, Haruki

Publication type:

Article

Absorption and emission properties of various substituted cinnamic acids and cinnamates, based on TDDFT investigation.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 542, doi. 10.1002/qua.24169

By:

Promkatkaew, Malinee;
Suramitr, Songwut;
Karpkird, Thitinun;
Ehara, Masahiro;
Hannongbua, Supa

Publication type:

Article

Oxygen activation and dissociation on h-BN supported Au atoms.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 443, doi. 10.1002/qua.24066

By:

Gao, Min;
Lyalin, Andrey;
Taketsugu, Tetsuya

Publication type:

Article

Probable polybasic residues inserted into the cleavage site of the highly pathogenic avian influenza A/H5N1 hemagglutinin: Speculation of the next outbreak in humans.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 569, doi. 10.1002/qua.24099

By:

Kaiyawet, Nopporn;
Rungrotmongkol, Thanyada;
Hannongbua, Supot

Publication type:

Article

Cover Image, Volume 113, Issue 4.

Published in:: International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. i, doi. 10.1002/qua.24384
Publication type:: Article

Molecular Dynamics simulations of azanaphthoquinone annelated pyrrole derivatives as anticancer agent in DNA duplex.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 555, doi. 10.1002/qua.24120

By:

Punkvang, Auradee;
Pungpo, Pornpan;
Kamsri, Pharit;
Kasamsri, Dararat;
Srisupan, Apinya;
Saparpakorn, Patchreenart;
Hannongbua, Supa;
Wolschann, Peter;
Prueksaaroon, Supakit;
Pongprom, Nipawan

Publication type:

Article

Divide-and-conquer-based quantum chemical study for interaction between HIV-1 reverse transcriptase and MK-4965 inhibitor.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 510, doi. 10.1002/qua.24164

By:

Saparpakorn, Patchreenart;
Kobayashi, Masato;
Hannongbua, Supa;
Nakai, Hiromi

Publication type:

Article

Comparative study of diradical characters and third-order nonlinear optical properties of linear/cyclic acenes versus phenylenes.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 592, doi. 10.1002/qua.24032

By:

Muhammad, Shabbir;
Minami, Takuya;
Fukui, Hitoshi;
Yoneda, Kyohei;
Minamide, Shu;
Kishi, Ryohei;
Shigeta, Yasuteru;
Nakano, Masayoshi

Publication type:

Article

Full geometry optimizations of the mixed-valence CaMn4O4X(H2O)4 (X=OH or O) cluster in OEC of PS II: Degree of symmetry breaking of the labile Mn-X-Mn bond revealed by several hybrid DFT calculations.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 525, doi. 10.1002/qua.24117

By:

Yamaguchi, K.;
Isobe, H.;
Yamanaka, S.;
Saito, T.;
Kanda, K.;
Shoji, M.;
Umena, Y.;
Kawakami, K.;
Shen, J.‐R.;
Kamiya, N.;
Okumura, M.

Publication type:

Article

A quantum chemistry study of Ds-Pa unnatural DNA base pair.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 504, doi. 10.1002/qua.24094

By:

Otsuka, Takao;
Miyazaki, Tsuyoshi

Publication type:

Article

The nature of chemical bonds of the CaMn4O5 cluster in oxygen evolving complex of photosystem II: Jahn-Teller distortion and its suppression by Ca doping in cubane structures.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 453, doi. 10.1002/qua.24280

By:

Yamaguchi, K.;
Yamanaka, S.;
Isobe, H.;
Saito, T.;
Kanda, K.;
Umena, Y.;
Kawakami, K.;
Shen, J.‐R.;
Kamiya, N.;
Okumura, M.;
Nakamura, H.;
Shoji, M.;
Yoshioka, Y.

Publication type:

Article

Comparison of a simulated λ Cro dimer conformational ensemble to its NMR models.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 518, doi. 10.1002/qua.24029

By:

Ahlstrom, Logan S.;
Miyashita, Osamu

Publication type:

Article

Electronic structures and molecular structures of polyynes.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 423, doi. 10.1002/qua.24244

By:

Imamura, Akira;
Aoki, Yuriko

Publication type:

Article

Theoretical study on the reaction mechanism of formation of 3,5-diacetyl-1,4-dihydrolutidine.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 393, doi. 10.1002/qua.24105

By:

Teramae, Hiroyuki;
Y. Maruo, Yasuko

Publication type:

Article

The first-principles molecular dynamics study of quartz-water interface.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 401, doi. 10.1002/qua.24138

By:

Ledyastuti, Mia;
Liang, Yunfeng;
Matsuoka, Toshifumi

Publication type:

Article

Diradicalology in third-order nonlinear optical systems: Second hyperpolarizabilities of acetylene-linked phenalenyl-based superpolyenes.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 585, doi. 10.1002/qua.24035

By:

Nakano, Masayoshi;
Kishi, Ryohei;
Fukui, Hitoshi;
Minami, Takuya;
Yoneda, Kyohei;
Minamide, Shu;
Inoue, Yudai;
Yamada, Taishi;
Ito, Soichi;
Muhammad, Shabbir;
Shigeta, Yasuteru;
Kubo, Takashi;
Champagne, Benoît

Publication type:

Article

Interfacial dipole and band bending in model pentacene/C60 heterojunctions.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 580, doi. 10.1002/qua.24006

By:

Idé, Julien;
Mothy, Sébastien;
Savoyant, Adrien;
Fritsch, Alain;
Aurel, Philippe;
Méreau, Raphaël;
Ducasse, Laurent;
Cornil, Jérôme;
Beljonne, David;
Castet, Frédéric

Publication type:

Article

A theoretical study on the hydrogen transport mechanism in SrTiO3 perovskite. II. Scandium doping at titanium site.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 599, doi. 10.1002/qua.24086

By:

Onishi, Taku;
Helgaker, Trygve

Publication type:

Article

Theoretical investigation for the stability of the concave-bound cyclopentadienyl iron complex of sumanene.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 437, doi. 10.1002/qua.24057

By:

Okumura, Mitsutaka;
Nakanishi, Yasuyuki;
Kinoshita, Keiji;
Yamada, Satoru;
Kitagawa, Yasutaka;
Kawakami, Takashi;
Yamanaka, Shunsuke;
Amaya, Toru;
Hirao, Toshikazu

Publication type:

Article

Quantum chemical insights into the dissociation of nitric acid on the surface of aqueous electrolytes.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 413, doi. 10.1002/qua.24151

By:

Mishra, Himanshu;
Nielsen, Robert J.;
Enami, Shinichi;
Hoffmann, Michael R.;
Colussi, Agustín J.;
Goddard, William A.

Publication type:

Article

Computational modeling of standard reduction potentials of B12 cofactors.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 479, doi. 10.1002/qua.24155

By:

Kumar, Manoj;
Galezowski, Wlodzimierz;
Kozlowski, Pawel M.

Publication type:

Article

Why sp 2-like nanosilicons should not form: Insight from quantum chemistry.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 612, doi. 10.1002/qua.24081

By:

Sheka, E. F.

Publication type:

Article

Temperature dependence of self-assembled molecular capsules consisting of gear-shaped amphiphile molecules with molecular dynamics simulations.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 397, doi. 10.1002/qua.24108

By:

Koseki, Jun;
Kita, Yukiumi;
Hiraoka, Shuichi;
Nagashima, Umpei;
Tachikawa, Masanori

Publication type:

Article

Electronic states of mixed base pairs systems of dna and the effect of base composition and sequences on the band structures using screw axis translational symmetry.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 489, doi. 10.1002/qua.24199

By:

Xie, Peng;
Teramae, Hiroyuki;
Liu, Kai;
Aoki, Yuriko

Publication type:

Article

Works matching IS 00207608 AND DT 2013 AND VI 113 AND IP 4

Mechanism of the aerobic oxidation of methanol to formic acid on Au<sub>8</sub><sup>−</sup>: A DFT study.

Excitation energy transfer in GFP-X-CFP model peptides (X = amino acids): Direct Versus through-bridge energy transfers.

Antidot effects on the open-shell characters and second hyperpolarizabilities of rectangular graphene nanoflakes.

Inside Cover, Volume 113, Issue 4.

Quantum chemical study on molecular-level affinity of DJ-1 binding compounds.

Theoretical EXAFS studies of a model of the oxygen-evolving complex of photosystem II obtained with the quantum cluster approach.

Density functional theory studies on the addition and abstraction reactions of OH radicals with terephthalate dianions.

Theoretical studies of electrostatic effect of protein environment on electronic structures and chemical indices of the active site of oxygenated and deoxygenated hemerythrin.

Absorption and emission properties of various substituted cinnamic acids and cinnamates, based on TDDFT investigation.

Oxygen activation and dissociation on h-BN supported Au atoms.

Probable polybasic residues inserted into the cleavage site of the highly pathogenic avian influenza A/H5N1 hemagglutinin: Speculation of the next outbreak in humans.

Cover Image, Volume 113, Issue 4.

Molecular Dynamics simulations of azanaphthoquinone annelated pyrrole derivatives as anticancer agent in DNA duplex.

Divide-and-conquer-based quantum chemical study for interaction between HIV-1 reverse transcriptase and MK-4965 inhibitor.

Comparative study of diradical characters and third-order nonlinear optical properties of linear/cyclic acenes versus phenylenes.

Full geometry optimizations of the mixed-valence CaMn<sub>4</sub>O<sub>4</sub>X(H<sub>2</sub>O)<sub>4</sub> (X=OH or O) cluster in OEC of PS II: Degree of symmetry breaking of the labile Mn-X-Mn bond revealed by several hybrid DFT calculations.

A quantum chemistry study of Ds-Pa unnatural DNA base pair.

The nature of chemical bonds of the CaMn<sub>4</sub>O<sub>5</sub> cluster in oxygen evolving complex of photosystem II: Jahn-Teller distortion and its suppression by Ca doping in cubane structures.

Comparison of a simulated λ Cro dimer conformational ensemble to its NMR models.

Electronic structures and molecular structures of polyynes.

Theoretical study on the reaction mechanism of formation of 3,5-diacetyl-1,4-dihydrolutidine.

The first-principles molecular dynamics study of quartz-water interface.

Diradicalology in third-order nonlinear optical systems: Second hyperpolarizabilities of acetylene-linked phenalenyl-based superpolyenes.

Interfacial dipole and band bending in model pentacene/C<sub>60</sub> heterojunctions.

A theoretical study on the hydrogen transport mechanism in SrTiO<sub>3</sub> perovskite. II. Scandium doping at titanium site.

Theoretical investigation for the stability of the concave-bound cyclopentadienyl iron complex of sumanene.

Quantum chemical insights into the dissociation of nitric acid on the surface of aqueous electrolytes.

Computational modeling of standard reduction potentials of B<sub>12</sub> cofactors.

Why sp<sup> 2</sup>-like nanosilicons should not form: Insight from quantum chemistry.

Temperature dependence of self-assembled molecular capsules consisting of gear-shaped amphiphile molecules with molecular dynamics simulations.

Electronic states of mixed base pairs systems of dna and the effect of base composition and sequences on the band structures using screw axis translational symmetry.