Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 9

Results: 29

Mechanistic insights into small molecule activation induced by ligand cooperativity in PCcarbeneP nickel pincer complexes: a quantum chemistry study.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2792-0

By:

Liu, Cheng-Cheng;
Liu, Qing-Lan;
Wu, Zun-Yi;
Chen, Ya-Cui;
Xie, Hu-Jun;
Lei, Qun-Fang;
Fang, Wen-Jun

Publication type:

Article

Validation of the recently developed aromaticity index D3BIA for benzenoid systems. Case study: acenes.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2791-1

By:

Araújo, Diógenes Mendes;
da Costa, Tamires Ferreira;
Firme, Caio Lima

Publication type:

Article

Theoretical insights into the structures and mechanical properties of HMX/NQ cocrystal explosives and their complexes, and the influence of molecular ratios on their bonding energies.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2790-2

By:

Li, Yong-xiang;
Chen, Shu-sen;
Ren, Fu-de

Publication type:

Article

Molecular dynamic simulations of the water absorbency of hydrogels.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2784-0

By:

Ou, Xiang;
Han, Qiang;
Dai, Hui-Hui;
Wang, Jiong

Publication type:

Article

Mixtures of amino-acid based ionic liquids and water.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2783-1

By:

Chaban, Vitaly V.;
Fileti, Eudes Eterno

Publication type:

Article

An insight into hydration structure of sodium glycinate from ab initio quantum chemical study.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2781-3

By:

Chen, Dong;
Wei, Zhichao;
Liu, Bo

Publication type:

Article

Catalytic mechanisms of Au11 and Au11-nPtn (n=1–2) clusters: a DFT investigation on the oxidation of CO by O2.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2780-4

By:

Cheng, Xueli;
Zhao, Yanyun;
Li, Feng;
Liu, Yongjun

Publication type:

Article

Structures and formation mechanisms of aquo/hydroxo oligomeric beryllium in aqueous solution: a density functional theory study.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2779-x

By:

Jin, Xiaoyan;
Liao, Rongbao;
Wu, Hai;
Huang, Zhengjie;
Zhang, Hong

Publication type:

Article

Interaction of YD2 and TiO2 in dye-sensitized solar cells (DSSCs): a density functional theory study.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2771-5

By:

Mendizabal, Fernando;
Lopéz, Alfredo;
Arratia-Pérez, Ramiro;
Inostroza, Natalia;
Linares-Flores, Cristian

Publication type:

Article

The performance of methallyl nickel complexes and boron adducts in the catalytic activation of ethylene: a conceptual DFT perspective.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2770-6

By:

Trofymchuk, Oleksandra S.;
Ortega, Daniela E.;
Gutiérrez-Oliva, Soledad;
Rojas, René S.;
Toro-Labbé, Alejandro

Publication type:

Article

The stability and decomposition mechanism of the catenated nitrogen compounds.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2766-2

By:

Zhao, Xiuxiu;
Qi, Cai;
Zhang, Rubo;
Zhang, Shaowen;
Li, Shenghua;
Pang, Siping

Publication type:

Article

Modeling studies on the uptake of hydrogen molecules by graphene.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2765-3

By:

Kim, Chang Kon;
Park, Byung Ho;
Park, Soo Jin;
Kim, Chan Kyung

Publication type:

Article

Greedy replica exchange algorithm for heterogeneous computing grids.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2763-5

By:

Lockhart, Christopher;
O’Connor, James;
Armentrout, Steven;
Klimov, Dmitri K.

Publication type:

Article

Effect of mismatch on binding of ADAR2/GluR-2 pre-mRNA complex.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2760-8

By:

Yang, Junru;
Song, Jianing;
Zhang, John Z. H.;
Ji, Changge

Publication type:

Article

Theoretical and experimental studies of phenol oxidation by ruthenium complex with N,N,N-tris(benzimidazol-2yl-methyl)amine.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2759-1

By:

Hernandez, J. Guadalupe;
Silva, Antonio Romero;
Thangarasu, Pandiyan;
Najera, Rafael Herrera;
Moreno, Alfonso Duran;
Ledesma, M. Teresa Orta;
Cruz-Borbolla, Julian;
Singh, Narinder

Publication type:

Article

Calculations of hyperfine coupling constant of copper(II) in aqueous environment. Finite temperature molecular dynamics and relativistic effects.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2752-8

By:

Malček, Michal;
Bučinský, Lukáš;
Valko, Marián;
Biskupič, Stanislav

Publication type:

Article

Facet shapes and thermo-stabilities of H2SO4•HNO3 hydrates involved in polar stratospheric clouds.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2782-2

By:

Verdes, Marian;
Paniagua, Miguel

Publication type:

Article

Enhancing the hydrogen bond between the bridged hydrogen atom of diborane and ammonia.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2776-0

By:

Lei Gao;
Xueying Zhang;
Lingpeng Meng;
Yanli Zeng

Publication type:

Article

DFT, QTAIM, and NBO investigations of the ability of the Fe or Ni doped CNT to absorb and sense CO and NO.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2778-y

By:

Xueli Zhang;
Xuedong Gong

Publication type:

Article

Computational evaluation of phytocompounds for combating drug resistant tuberculosis by multi-targeted therapy.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2785-z

By:

Sundarrajan, Sudharsana;
Lulu, Sajitha;
Arumugam, Mohanapriya

Publication type:

Article

Density functional theory study of C2F5I synthesis over activated carbon catalyst.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2775-1

By:

Yingjie Hu;
Mengwei Xue;
Guangchen Yang;
Renming Pan

Publication type:

Article

A computational study of the interaction between dopamine and DNA/RNA nucleosides.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2788-9

By:

Skúpa, Katarína;
Melicherčík, Milan;
Urban, Ján

Publication type:

Article

A comparative molecular dynamics study of thermophilic and mesophilic β-fructosidase enzymes.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2772-4

By:

Mazola, Yuliet;
Guirola, Osmany;
Palomares, Sucel;
Chinea, Glay;
Menéndez, Carmen;
Hernández, Lázaro;
Musacchio, Alexis

Publication type:

Article

Critical test of some computational methods for prediction of NMR 1H and 13C chemical shifts.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2787-x

By:

Toomsalu, Eve;
Burk, Peeter

Publication type:

Article

DFT study of 1-butyl-3-methylimidazolium salicylate: a third-generation ionic liquid.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2786-y

By:

Armaković, Stevan;
Armaković, Sanja J.;
Vraneš, Milan;
Tot, Aleksandar;
Gadžurić, Slobodan

Publication type:

Article

Computational design, functional analysis and antigenic epitope estimation of a novel hybrid of 12 peptides of hirudin and reteplase.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2774-2

By:

Yingting Cai;
Jingxiao Bao;
Xingzhen Lao;
Heng Zheng;
Jianhua Chen;
Rong Yu

Publication type:

Article

Computational and spectroscopic data correlation study of N,N'-bisarylmalonamides (Part II).

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2777-z

By:

Arsovski, Violeta M.;
Božić, Bojan Đ.;
Mirković, Jelena M.;
Vitnik, Vesna D.;
Vitnik, Željko J.;
Petrović, Slobodan D.;
Ušćumlić, Gordana S.;
Mijin, Dušan Ž.

Publication type:

Article

Erratum to: Density functional theory study of C2F5I synthesis over activated carbon catalyst.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 249, doi. 10.1007/s00894-015-2800-4

By:

Yingjie Hu;
Mengwei Xue;
Guangchen Yang;
Renming Pan

Publication type:

Article

Theoretical studies of organotin(IV) complexes derived from ONO-donor type schiff base ligands.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 9, p. 1, doi. 10.1007/s00894-015-2764-4

By:

Şirikci, Gökhan;
Ancın, Nilgün;
Öztaş, Selma

Publication type:

Article

Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 9

Mechanistic insights into small molecule activation induced by ligand cooperativity in PC<sub>carbene</sub>P nickel pincer complexes: a quantum chemistry study.

Validation of the recently developed aromaticity index D3BIA for benzenoid systems. Case study: acenes.

Theoretical insights into the structures and mechanical properties of HMX/NQ cocrystal explosives and their complexes, and the influence of molecular ratios on their bonding energies.

Molecular dynamic simulations of the water absorbency of hydrogels.

Mixtures of amino-acid based ionic liquids and water.

An insight into hydration structure of sodium glycinate from ab initio quantum chemical study.

Catalytic mechanisms of Au<sub>11</sub> and Au<sub>11-n</sub>Pt<sub>n</sub> (n=1–2) clusters: a DFT investigation on the oxidation of CO by O<sub>2</sub>.

Structures and formation mechanisms of aquo/hydroxo oligomeric beryllium in aqueous solution: a density functional theory study.

Interaction of YD2 and TiO<sub>2</sub> in dye-sensitized solar cells (DSSCs): a density functional theory study.

The performance of methallyl nickel complexes and boron adducts in the catalytic activation of ethylene: a conceptual DFT perspective.

The stability and decomposition mechanism of the catenated nitrogen compounds.

Modeling studies on the uptake of hydrogen molecules by graphene.

Greedy replica exchange algorithm for heterogeneous computing grids.

Effect of mismatch on binding of ADAR2/GluR-2 pre-mRNA complex.

Theoretical and experimental studies of phenol oxidation by ruthenium complex with N,N,N-tris(benzimidazol-2yl-methyl)amine.

Calculations of hyperfine coupling constant of copper(II) in aqueous environment. Finite temperature molecular dynamics and relativistic effects.

Facet shapes and thermo-stabilities of H<sub>2</sub>SO<sub>4</sub>•HNO<sub>3</sub> hydrates involved in polar stratospheric clouds.

Enhancing the hydrogen bond between the bridged hydrogen atom of diborane and ammonia.

DFT, QTAIM, and NBO investigations of the ability of the Fe or Ni doped CNT to absorb and sense CO and NO.

Computational evaluation of phytocompounds for combating drug resistant tuberculosis by multi-targeted therapy.

Density functional theory study of C<sub>2</sub>F<sub>5</sub>I synthesis over activated carbon catalyst.

A computational study of the interaction between dopamine and DNA/RNA nucleosides.

A comparative molecular dynamics study of thermophilic and mesophilic β-fructosidase enzymes.

Critical test of some computational methods for prediction of NMR <sup>1</sup>H and <sup>13</sup>C chemical shifts.

DFT study of 1-butyl-3-methylimidazolium salicylate: a third-generation ionic liquid.

Computational design, functional analysis and antigenic epitope estimation of a novel hybrid of 12 peptides of hirudin and reteplase.

Computational and spectroscopic data correlation study of N,N'-bisarylmalonamides (Part II).

Erratum to: Density functional theory study of C2F5I synthesis over activated carbon catalyst.

Theoretical studies of organotin(IV) complexes derived from ONO-donor type schiff base ligands.