Works matching IS 16102940 AND DT 2016 AND VI 22 AND IP 3

Results: 17

Mechanisms and reactivity differences for the cobalt-catalyzed enantioselective intramolecular hydroacylation of ketones and alkenes: insights from density functional calculations.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 3, p. 1, doi. 10.1007/s00894-016-2930-3

By:

Meng, Qingxi;
Wang, Fen

Publication type:

Article

Comparative modeling and molecular dynamics suggest high carboxylase activity of the Cyanobium sp. CACIAM14 RbcL protein.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 3, p. 1, doi. 10.1007/s00894-016-2943-y

By:

Siqueira, Andrei Santos;
Lima, Alex Ranieri Jerônimo;
Dall’Agnol, Leonardo Teixeira;
de Azevedo, Juliana Simão Nina;
da Silva Gonçalves Vianez, João Lídio Jr;
Gonçalves, Evonnildo Costa

Publication type:

Article

Comparative theoretical study of the structures and stabilities of four typical gadolinium carboxylates in different scintillator solvents.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 3, p. 1, doi. 10.1007/s00894-016-2932-1

By:

Huang, Pin-Wen

Publication type:

Article

Molecular dynamics study of the isothermal crystallization mechanism of polyethylene chain: the combined effects of chain length and temperature.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 3, p. 1, doi. 10.1007/s00894-016-2931-2

By:

Gao, Rui;
He, Xuelian;
Zhang, Haiyang;
Shao, Yunqi;
Liu, Zhen;
Liu, Boping

Publication type:

Article

Enhancing effect of metal coordination interaction on pnicogen bonding.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 3, p. 1, doi. 10.1007/s00894-016-2929-9

By:

Tang, Qingjie;
Li, Qingzhong

Publication type:

Article

Ferromagnetic ground state for a hypothetical iron-based extended metal atom chain.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 3, p. 1, doi. 10.1007/s00894-016-2928-x

By:

Szarek, Paweł;
Wegner, Wojciech;
Grochala, Wojciech

Publication type:

Article

On the vibrational behavior of single- and double-walled carbon nanotubes under the physical adsorption of biomolecules in the aqueous environment: a molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 3, p. 1, doi. 10.1007/s00894-016-2927-y

By:

Ajori, S.;
Ansari, R.;
Darvizeh, M.

Publication type:

Article

Determination of the protonation state of the Asp dyad: conventional molecular dynamics versus thermodynamic integration.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 3, p. 1, doi. 10.1007/s00894-016-2926-z

By:

Huang, Jinfeng;
Zhu, Yali;
Sun, Bin;
Yao, Yuan;
Liu, Junjun

Publication type:

Article

Dynamic mechanical characterization of CNT–PP nanocomposites.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 3, p. 1, doi. 10.1007/s00894-016-2924-1

By:

Mandal, A.;
Singh, S. P.;
Prasad, R.

Publication type:

Article

Molecular dynamics simulation of coarse-grained poly(L-lysine) dendrimers.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 3, p. 1, doi. 10.1007/s00894-016-2925-0

By:

Rahimi, Ali;
Amjad-Iranagh, Sepideh;
Modarress, Hamid

Publication type:

Article

DFT investigation on the decarboxylation mechanism of ortho hydroxy benzoic acids with acid catalysis.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 3, p. 1, doi. 10.1007/s00894-016-2923-2

By:

Hu, Yanying;
Gao, Lu;
Dai, Zhoutong;
Sun, Guojuan;
Zhang, Tongcun;
Jia, Shiru;
Dai, Yujie;
Zhang, Xiuli

Publication type:

Article

Probing the ATP-induced conformational flexibility of the PcrA helicase protein using molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 3, p. 1, doi. 10.1007/s00894-016-2922-3

By:

Mhashal, Anil R.;
Choudhury, Chandan Kumar;
Roy, Sudip

Publication type:

Article

Molecular dynamics simulations of a lithium/sodium carbonate mixture.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 3, p. 1, doi. 10.1007/s00894-016-2921-4

By:

Ottochian, Alistar;
Ricca, Chiara;
Labat, Frederic;
Adamo, Carlo

Publication type:

Article

Mechanistic investigation of palladium-catalyzed amidation of aryl halides.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 3, p. 1, doi. 10.1007/s00894-016-2920-5

By:

Liang, Yun;
Ren, Ying;
Jia, Jianfeng;
Wu, Hai-Shun

Publication type:

Article

Estimation of melting points of large set of persistent organic pollutants utilizing QSPR approach.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 3, p. 1, doi. 10.1007/s00894-016-2917-0

By:

Watkins, Marquita;
Sizochenko, Natalia;
Rasulev, Bakhtiyor;
Leszczynski, Jerzy

Publication type:

Article

Using the general-purpose reactivity indicator: challenging examples.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 3, p. 1, doi. 10.1007/s00894-016-2910-7

By:

Anderson, James S. M.;
Melin, Junia;
Ayers, Paul W.

Publication type:

Article

Comparison of the directionality of the halogen, hydrogen, and lithium bonds between HOOOH and XF (X = Cl, Br, H, Li).

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 3, p. 1, doi. 10.1007/s00894-016-2919-y

By:

Liu, Lixun;
Meng, Lingpeng;
Zhang, Xueying;
Zeng, Yanli

Publication type:

Article