Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 7

Results: 23

Theoretical investigation of the mechanism for the cycloaddition of CO2 to epoxides catalyzed by a magnesium(II) porphyrin complex.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 7, p. 1, doi. 10.1007/s00894-015-2733-y

By:

Wang, Qin;
Guo, Cai-Hong;
Jia, Jianfeng;
Wu, Hai-Shun

Publication type:

Article

Infrared signature of micro-hydration in the organophosphate Sarin: an ab initio study.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 7, p. 1, doi. 10.1007/s00894-015-2732-z

By:

Alam, Todd M.;
Pearce, Charles J.

Publication type:

Article

Incorporating excluded solvent volume and physical dipoles for computing solvation free energy.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 7, p. 1, doi. 10.1007/s00894-015-2731-0

By:

Yang, Pei-Kun

Publication type:

Article

Specific distributions of anions and cations of an ionic liquid through confinement between graphene sheets.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 7, p. 1, doi. 10.1007/s00894-015-2703-4

By:

Alibalazadeh, Mahtab;
Foroutan, Masumeh

Publication type:

Article

Using of TiN-nanotubes and Cu-nanoparticles for conversion of CO2 to hydrocarbon fuels.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 7, p. 1, doi. 10.1007/s00894-015-2740-z

By:

Mahdavian, Leila

Publication type:

Article

Arm retraction and escape transition in semi-flexible star polymer under cylindrical confinement.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 7, p. 1, doi. 10.1007/s00894-015-2735-9

By:

Račko, Dušan;
Cifra, Peter

Publication type:

Article

An ab initio study on tunability of σ-hole interactions in XHS:PH2Y and XH2P:SHY complexes (X = F, Cl, Br; Y = H, OH, OCH3, CH3, C2H5, and NH2)

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 7, p. 1, doi. 10.1007/s00894-015-2727-9

By:

Esrafili, Mehdi D.;
Mohammadirad, Nafiseh

Publication type:

Article

Identifying efficient blue-phosphorescent polymer light-emitting diode host materials based on carbazole derivatives with C/Si-centered substituents using density functional theory.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 7, p. 1, doi. 10.1007/s00894-015-2725-y

By:

Zhang, Xiaguang;
Shen, Wei;
Sun, Huili;
He, Rongxing;
Li, Ming

Publication type:

Article

Structural and electronic properties of an [(Al2O3)4]+ cluster.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 7, p. 1, doi. 10.1007/s00894-015-2711-4

By:

Jaroszynska-Wolinska, Justyna;
Garabato, Brady D.;
Alam, Jahangir;
Reza, Asmaul;
Kozlowski, Pawel M.

Publication type:

Article

Solvation of the fluorine containing anions and their lithium salts in propylene carbonate and dimethoxyethane.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 7, p. 1, doi. 10.1007/s00894-015-2717-y

By:

Chaban, Vitaly

Publication type:

Article

Parameter determination procedure for extended Hückel approximation and its application for solid-state electrolytes.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 7, p. 1, doi. 10.1007/s00894-015-2694-1

By:

Nishino, Shinya;
Fujiwara, Takeo;
Watanabe, Naoki;
Yamamoto, Susumu

Publication type:

Article

Computational studies of the binding mechanisms of fullerenes to human serum albumin.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 7, p. 177, doi. 10.1007/s00894-015-2728-8

By:

Jinyu Li;
Lizhi Jiang;
Xiaolei Zhu

Publication type:

Article

Characterization of interactions and pharmacophore development for DFG-out inhibitors to RET tyrosine kinase.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 7, p. 167, doi. 10.1007/s00894-015-2708-z

By:

Gao, Chunxia;
Grøtli, Morten;
Eriksson, Leif A.

Publication type:

Article

Erratum to: Sequential metalation of benzene: electronic, bonding, magnetotropic and spectroscopic properties of coinage metalated benzenes studied by DFT

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 7, p. 1, doi. 10.1007/s00894-015-2715-0

By:

Tsipis, Athanassios C.;
Gkarbounis, Dimitrios N.

Publication type:

Article

Involvement of electron and hydrogen transfers through redox metabolism on activity and toxicity of the nimesulide.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 7, p. 1, doi. 10.1007/s00894-015-2712-3

By:

Borges, Rosivaldo;
Oliveira, Juliana;
Matos, Rafaelle;
Chaves Neto, Antonio;
Carneiro, Agnaldo;
Monteiro, Marta

Publication type:

Article

Electron transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide: first-principles analysis.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 7, p. 1, doi. 10.1007/s00894-015-2720-3

By:

Srivastava, Anurag;
Sharma, Vikash;
Kaur, Kamalpreet;
Khan, Md. Shahzad;
Ahuja, Rajeev;
Rao, V. K.

Publication type:

Article

Effects of alloying on oxidation and dissolution corrosion of the surface of γ-Fe(111): a DFT study.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 7, p. 1, doi. 10.1007/s00894-015-2719-9

By:

Cheng Han;
Caili Zhang;
Xinglong Liu;
Hui Huang;
Shengyi Zhuang;
Peide Han;
Xiaolei Wu

Publication type:

Article

Effect of cooperativity in lithium bonding on the strength of halogen bonding and tetrel bonding: (LiCN)n···ClYF3 and (LiCN)n···YF3Cl (Y= C, Si and n = 1–5) complexes as a working model.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 7, p. 1, doi. 10.1007/s00894-015-2722-1

By:

Solimannejad, Mohammad;
Orojloo, Masoumeh;
Amani, Saeid

Publication type:

Article

Structure-based design of diverse inhibitors of Mycobacterium tuberculosis N-acetylglucosamine-1-phosphate uridyltransferase: combined molecular docking, dynamic simulation, and biological activity.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 7, p. 174, doi. 10.1007/s00894-015-2704-3

By:

Soni, Vijay;
Suryadevara, Priyanka;
Sriram, Dharmarajan;
Kumar, Santhosh;
Nandicoori, Vinay Kumar;
Yogeeswari, Perumal

Publication type:

Article

In silico ligand binding studies of cyanogenic β-glucosidase, dhurrinase-2 from Sorghum bicolor.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 7, p. 184, doi. 10.1007/s00894-015-2730-1

By:

Mahajan, Chavi;
Patel, Krunal;
Khan, Bashir M.;
Rawal, Shuban S.

Publication type:

Article

Computationally unraveling how ceritinib overcomes drug-resistance mutations in ALK-rearranged lung cancer.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 7, p. 175, doi. 10.1007/s00894-015-2716-z

By:

Zhong Ni;
Zhang, Tian-Cheng

Publication type:

Article

Molecular dynamics simulation study of chitosan and gemcitabine as a drug delivery system.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 7, p. 1, doi. 10.1007/s00894-015-2705-2

By:

Razmimanesh, Fariba;
Amjad-Iranagh, Sepideh;
Modarress, Hamid

Publication type:

Article

Complexation behavior of Eu(III), Tb(III), Tm(III), and Am(III) with three 1,10-phenanthroline-type ligands: insights from density functional theory.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 7, p. 185, doi. 10.1007/s00894-015-2721-2

By:

Yanqiu Yang;
Yu Fang;
Jun Liu;
Shiyuan Hu;
Sheng Hu;
Liang Yang;
Dawei Wang;
Huabei Zhang;
Shunzhong Luo

Publication type:

Article

Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 7

Theoretical investigation of the mechanism for the cycloaddition of CO<sub>2</sub> to epoxides catalyzed by a magnesium(II) porphyrin complex.

Infrared signature of micro-hydration in the organophosphate Sarin: an ab initio study.

Incorporating excluded solvent volume and physical dipoles for computing solvation free energy.

Specific distributions of anions and cations of an ionic liquid through confinement between graphene sheets.

Using of TiN-nanotubes and Cu-nanoparticles for conversion of CO<sub>2</sub> to hydrocarbon fuels.

Arm retraction and escape transition in semi-flexible star polymer under cylindrical confinement.

An ab initio study on tunability of σ-hole interactions in XHS:PH<sub>2</sub>Y and XH<sub>2</sub>P:SHY complexes (X = F, Cl, Br; Y = H, OH, OCH<sub>3</sub>, CH<sub>3</sub>, C<sub>2</sub>H<sub>5</sub>, and NH<sub>2</sub>)

Identifying efficient blue-phosphorescent polymer light-emitting diode host materials based on carbazole derivatives with C/Si-centered substituents using density functional theory.

Structural and electronic properties of an [(Al<sub>2</sub>O<sub>3</sub>)<sub>4</sub>]<sup>+</sup> cluster.

Solvation of the fluorine containing anions and their lithium salts in propylene carbonate and dimethoxyethane.

Parameter determination procedure for extended Hückel approximation and its application for solid-state electrolytes.

Computational studies of the binding mechanisms of fullerenes to human serum albumin.

Characterization of interactions and pharmacophore development for DFG-out inhibitors to RET tyrosine kinase.

Erratum to: Sequential metalation of benzene: electronic, bonding, magnetotropic and spectroscopic properties of coinage metalated benzenes studied by DFT

Involvement of electron and hydrogen transfers through redox metabolism on activity and toxicity of the nimesulide.

Electron transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide: first-principles analysis.

Effects of alloying on oxidation and dissolution corrosion of the surface of γ-Fe(111): a DFT study.

Effect of cooperativity in lithium bonding on the strength of halogen bonding and tetrel bonding: (LiCN)<sub>n</sub>···ClYF<sub>3</sub> and (LiCN)<sub>n</sub>···YF<sub>3</sub>Cl (Y= C, Si and n = 1–5) complexes as a working model.

Structure-based design of diverse inhibitors of Mycobacterium tuberculosis N-acetylglucosamine-1-phosphate uridyltransferase: combined molecular docking, dynamic simulation, and biological activity.

In silico ligand binding studies of cyanogenic β-glucosidase, dhurrinase-2 from Sorghum bicolor.

Computationally unraveling how ceritinib overcomes drug-resistance mutations in ALK-rearranged lung cancer.

Molecular dynamics simulation study of chitosan and gemcitabine as a drug delivery system.

Complexation behavior of Eu(III), Tb(III), Tm(III), and Am(III) with three 1,10-phenanthroline-type ligands: insights from density functional theory.