Works matching IS 16102940 AND DT 2012 AND VI 18 AND IP 12

Results: 18

Ruthenium hydride-catalyzed regioselective addition of benzaldehyde to dienes leading to β,γ-unsaturated ketones: a DFT study.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 4955, doi. 10.1007/s00894-012-1493-1

By:

Meng, Qingxi;
Wang, Fen;
Li, Ming

Publication type:

Article

Structure and functional features of olive pollen pectin methylesterase using homology modeling and molecular docking methods.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 4965, doi. 10.1007/s00894-012-1492-2

By:

Jimenez-Lopez, Jose;
Kotchoni, Simeon;
Rodríguez-García, María;
Alché, Juan

Publication type:

Article

Theoretical study on ion-pair recognition of MX (M = Li, Na, K and X = F, Cl, Br) by formylaminocalix[4]arene derivatives.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 4985, doi. 10.1007/s00894-012-1498-9

By:

Xie, Ju;
Jin, Guolian;
Sun, Long;
Feng, Wenling;
Lu, Pengfei;
Diao, Guowang

Publication type:

Article

Identification of old drugs as potential inhibitors of HIV-1 integrase - human LEDGF/p75 interaction via molecular docking.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 4995, doi. 10.1007/s00894-012-1494-0

By:

Hu, Guoping;
Li, Xi;
Sun, Xianqiang;
Lu, Weiqiang;
Liu, Guixia;
Huang, Jin;
Shen, Xu;
Tang, Yun

Publication type:

Article

Investigation of H-bonding and halogen-bonding effects in dichloroacetic acid: DFT calculations of NQR parameters and QTAIM analysis.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5005, doi. 10.1007/s00894-012-1496-y

By:

Esrafili, Mehdi

Publication type:

Article

Computational investigation on microsolvation of the osmolyte glycine betaine [GB (HO)].

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5017, doi. 10.1007/s00894-012-1501-5

By:

Venkatesan, Srinivasadesikan;
Lee, Shyi-Long

Publication type:

Article

Interaction between an icosahedron Li cluster and a graphene layer doped with a hydrogen atom.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5029, doi. 10.1007/s00894-012-1504-2

By:

Rangel, Eduardo;
Vázquez, Gerardo;
Magaña, Fernando;
Sansores, Enrique

Publication type:

Article

First principles study of periodic size dependent band gap variation of Cu doped ZnO single-wall nanotube.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5035, doi. 10.1007/s00894-012-1510-4

By:

Song, Dong;
Wang, Tong;
Li, Jian

Publication type:

Article

DFT study of glucose based glycolipid crown ethers and their complexes with alkali metal cations Na and K.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5041, doi. 10.1007/s00894-012-1497-x

By:

Nguan, Hockseng;
Ahmadi, Sara;
Hashim, Rauzah

Publication type:

Article

Selectivity and activation of dopamine D3R from molecular dynamics.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5051, doi. 10.1007/s00894-012-1509-x

By:

Feng, Zhiwei;
Hou, Tingjun;
Li, Youyong

Publication type:

Article

Leishmania donovani pteridine reductase 1: comparative protein modeling and protein-ligand interaction studies of the leishmanicidal constituents isolated from the fruits of Piper longum.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5065, doi. 10.1007/s00894-012-1508-y

By:

Sahi, Shakti;
Tewatia, Parul;
Ghosal, Sabari

Publication type:

Article

A joint experimental and theoretical investigation of kinetics and mechanistic study in a synthesis reaction between triphenylphosphine and dialkyl acetylenedicarboxylates in the presence of benzhydrazide.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5075, doi. 10.1007/s00894-012-1503-3

By:

Kazemian, Mohammad;
Habibi-Khorassani, Sayyed;
Ebrahimi, Ali;
Maghsoodlou, Malek;
Jahani, Peyman;
Ghahramaninezhad, Mahbobeh

Publication type:

Article

Bis-dibenzo[a.i]fluorenylidene, does it exist as stable 1,2-diradical?

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5089, doi. 10.1007/s00894-012-1502-4

By:

Kanawati, Basem;
Genest, Alexander;
Schmitt-Kopplin, Philippe;
Lenoir, Dieter

Publication type:

Article

Intensity enhancement in the molecular ionization and dissociation dynamics in the presence of noise.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5097, doi. 10.1007/s00894-012-1511-3

By:

Feng, Li-Qiang;
Chu, Tian-Shu

Publication type:

Article

Effect of surface hydroxyls on DME and methanol adsorption over γ-AlO (hkl) surfaces and solvent effects: a density functional theory study.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5107, doi. 10.1007/s00894-012-1495-z

By:

Zuo, Zhi-Jun;
Han, Pei-De;
Hu, Jian-Shui;
Huang, Wei

Publication type:

Article

An atomistic-based chemophysical environment for evaluating asphalt oxidation and antioxidants.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5113, doi. 10.1007/s00894-012-1512-2

By:

Pan, Tongyan;
Sun, Lu;
Yu, Qifeng

Publication type:

Article

Insight into shock-induced chemical reaction from the perspective of ring strain and rotation of chemical bonds.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5127, doi. 10.1007/s00894-012-1516-y

By:

Tan, Bisheng;
Long, Xinping;
Li, Jinshan;
Nie, Fude;
Huang, Jinglun

Publication type:

Article

Comparative study of the relaxation mechanisms of the excited states of cytosine and isocytosine.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5133, doi. 10.1007/s00894-012-1506-0

By:

Bakalska, Rumyana;
Delchev, Vassil

Publication type:

Article