Works matching IS 16102940 AND DT 2016 AND VI 22 AND IP 12

Results: 17

Anchoring groups for dyes in p-DSSC application: insights from DFT.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3155-1

By:

Wykes, Michael;
Odobel, Fabrice;
Adamo, Carlo;
Ciofini, Ilaria;
Labat, Frédéric

Publication type:

Article

Molecular dynamics simulations of the orientation properties of cytochrome c on the surface of single-walled carbon nanotubes.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3164-0

By:

Zhang, Bing;
Xu, Jia;
Mo, Shu-Fan;
Yao, Jian-Xi;
Dai, Song-Yuan

Publication type:

Article

Diffusional behavior and guest conformational analysis of hexadecane-1,16-diol and hexadecane in urea crystal model via molecular dynamics simulation approach.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3152-4

By:

Mustafa, Siti Fatimah Zaharah;
Maarof, Hasmerya;
Ahmed, Rashid;
Abdallah, Hassan Hadi

Publication type:

Article

Coordination complexes of 4-methylimidazole with ZnII and CuII in gas phase and in water: a DFT study.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3167-x

By:

Boukallaba, Malek;
Kerkeni, Boutheïna;
Lepetit, Christine;
Berthomieu, Dorothée

Publication type:

Article

Characterization of B-H agostic compounds involved in the dehydrogenation of amine-boranes by group 4 metallocenes.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3165-z

By:

Zhu, Jingwen;
Zins, Emilie-Laure;
Alikhani, Mohammad Esmaïl

Publication type:

Article

Endohedral metalloborofullerenes M@B44 (M = Ca, Sr, Ba): a computational investigation.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3170-2

By:

Yang, Le;
Jin, Peng;
Hou, Qinghua;
Li, Lanlan

Publication type:

Article

The protonated 2-halogenated imidazolium cation as the noncovalent interaction donor: the σ-hole and π-hole interactions.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3169-8

By:

Wang, Jingjing;
Mo, Lixin;
Li, Xiaoyan;
Geng, Zongke;
Zeng, Yanli

Publication type:

Article

Rotovibrational states of the water molecule on the sun.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3168-9

By:

Leite, Bruno S.;
Bastos, Cristiano C.;
Pavão, Antonio C.

Publication type:

Article

Molecular high-order harmonic spectra and its application to the generation of the isolated attosecond pulse.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3162-2

By:

Feng, Li-Qiang;
Liu, Hang;
Li, Wenliang;
Castle, Rich-Samuel

Publication type:

Article

DFT study on the effects of β-cyclodextrin in synthesis of 2-phenylbenzimidazole via benzaldehyde and o-phenylenediamine.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3161-3

By:

Cheng, Yamei;
Wang, Xueye;
Li, Weiwei;
Chang, Dan

Publication type:

Article

Reduced density gradient as a novel approach for estimating QSAR descriptors, and its application to 1, 4-dihydropyridine derivatives with potential antihypertensive effects.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3159-x

By:

Jardínez, Christiaan;
Vela, Alberto;
Cruz-Borbolla, Julián;
Alvarez-Mendez, Rodrigo J.;
Alvarado-Rodríguez, José G.

Publication type:

Article

Analysis of the antioxidant activity of 4-(5-chloro-2-hydroxyphenylamino)-4-oxobut-2-enoic acid derivatives using quantum-chemistry descriptors and molecular docking.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3160-4

By:

Ardjani, Ahmed Taki Eddine;
Mekelleche, Sidi Mohamed

Publication type:

Article

Ab initio and density functional theory (DFT) studies on triflic acid with water and protonated water clusters.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3158-y

By:

Prakash, M.;
Subramanian, V.

Publication type:

Article

Buckling analysis of defective cross-linked functionalized single- and double-walled carbon nanotubes with polyethylene chains using molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3157-z

By:

Ajori, S.;
Ansari, R.;
Parsapour, H.

Publication type:

Article

A DFT investigation of a bulky biomimetic model catalyzing the 5′-outer ring deiodination of thyroxine.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3154-2

By:

Fortino, Mariagrazia;
Marino, Tiziana;
Russo, Nino;
Sicilia, Emilia

Publication type:

Article

Acute aquatic toxicity of organic solvents modeled by QSARs.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3156-0

By:

Levet, A.;
Bordes, C.;
Clément, Y.;
Mignon, P.;
Morell, C.;
Chermette, H.;
Marote, P.;
Lantéri, P.

Publication type:

Article

Structure and functional dynamics characterization of the ion channel of the human respiratory syncytial virus (hRSV) small hydrophobic protein (SH) transmembrane domain by combining molecular dynamics with excited normal modes.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3150-6

By:

Araujo, Gabriela;
Silva, Ricardo;
Scott, Luis;
Araujo, Alexandre;
Souza, Fatima;
Oliveira, Ronaldo

Publication type:

Article

Works matching IS 16102940 AND DT 2016 AND VI 22 AND IP 12

Anchoring groups for dyes in p-DSSC application: insights from DFT.

Molecular dynamics simulations of the orientation properties of cytochrome c on the surface of single-walled carbon nanotubes.

Diffusional behavior and guest conformational analysis of hexadecane-1,16-diol and hexadecane in urea crystal model via molecular dynamics simulation approach.

Coordination complexes of 4-methylimidazole with Zn<sup>II</sup> and Cu<sup>II</sup> in gas phase and in water: a DFT study.

Characterization of B-H agostic compounds involved in the dehydrogenation of amine-boranes by group 4 metallocenes.

Endohedral metalloborofullerenes M@B<sub>44</sub> (M = Ca, Sr, Ba): a computational investigation.

The protonated 2-halogenated imidazolium cation as the noncovalent interaction donor: the σ-hole and π-hole interactions.

Rotovibrational states of the water molecule on the sun.

Molecular high-order harmonic spectra and its application to the generation of the isolated attosecond pulse.

DFT study on the effects of β-cyclodextrin in synthesis of 2-phenylbenzimidazole via benzaldehyde and o-phenylenediamine.

Reduced density gradient as a novel approach for estimating QSAR descriptors, and its application to 1, 4-dihydropyridine derivatives with potential antihypertensive effects.

Analysis of the antioxidant activity of 4-(5-chloro-2-hydroxyphenylamino)-4-oxobut-2-enoic acid derivatives using quantum-chemistry descriptors and molecular docking.

Ab initio and density functional theory (DFT) studies on triflic acid with water and protonated water clusters.

Buckling analysis of defective cross-linked functionalized single- and double-walled carbon nanotubes with polyethylene chains using molecular dynamics simulations.

A DFT investigation of a bulky biomimetic model catalyzing the 5′-outer ring deiodination of thyroxine.

Acute aquatic toxicity of organic solvents modeled by QSARs.

Structure and functional dynamics characterization of the ion channel of the human respiratory syncytial virus (hRSV) small hydrophobic protein (SH) transmembrane domain by combining molecular dynamics with excited normal modes.