Works matching IS 16102940 AND DT 2016 AND VI 22 AND IP 5

Results: 18

On the performance of ruthenium dyes in dye sensitized solar cells: a free cluster approach based on theoretical indexes.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 5, p. 1, doi. 10.1007/s00894-016-2984-2

By:

Barrera, M.;
Crivelli, I.;
Loeb, B.

Publication type:

Article

Non-covalent carriage of anticancer agents by humanized antibody trastuzumab.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 5, p. 1, doi. 10.1007/s00894-016-2986-0

By:

Yadav, Arpita;
Sharma, Sweta;
Yadav, Veejendra Kumar

Publication type:

Article

Theoretical study of the regioselective cyclization of enaminones in the construction of benzofurans and indoles.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 5, p. 1, doi. 10.1007/s00894-016-2985-1

By:

Herrera, Rafael;
Méndez, Francisco;
Jiménez, Fabiola;
Cruz, M. Carmen;
Tamariz, Joaquín

Publication type:

Article

Kudi: A free open-source python library for the analysis of properties along reaction paths.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 5, p. 1, doi. 10.1007/s00894-016-2983-3

By:

Vogt-Geisse, Stefan

Publication type:

Article

Functionalization of fullerene via the Bingel reaction with α-chlorocarbanions: an ONIOM approach.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 5, p. 1, doi. 10.1007/s00894-016-2981-5

By:

Thong, Nguyen Minh;
Ngo, Thi Chinh;
Dao, Duy Quang;
Duong, Tran;
Tran, Quoc Tri;
Nam, Pham Cam

Publication type:

Article

Theoretical study on the initial reaction mechanisms of ansa-metallocene zirconium precursor on hydroxylated Si(1 0 0) surface.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 5, p. 1, doi. 10.1007/s00894-016-2979-z

By:

Zhou, Guangfen;
Ren, Jie;
Zhang, Shaowen

Publication type:

Article

TD-DFT investigation of D–π–A organic dyes with thiophene moieties as π-spacers for use as sensitizers in DSSCs.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 5, p. 1, doi. 10.1007/s00894-016-2978-0

By:

Hasanein, Ahmed A.;
Elmarassi, Yasser R.;
Kassem, Eman N.

Publication type:

Article

Locating structures and evolution pathways of reconstructed rutile TiO<sub>2</sub>(011) using genetic algorithm aided density functional theory calculations.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 5, p. 1, doi. 10.1007/s00894-016-2977-1

By:

Ding, Pan;
Gong, Xue-Qing

Publication type:

Article

First-principles study of water desorption from montmorillonite surface.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 5, p. 1, doi. 10.1007/s00894-016-2974-4

By:

Zhang, Yao;
Meng, Yingfeng;
Liu, Houbin;
Yang, Mingli

Publication type:

Article

Theoretical insight into the sensitive mechanism of multilayer-shaped cocrystal explosives: compression and slide.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 5, p. 1, doi. 10.1007/s00894-016-2973-5

By:

Gao, Hong-fei;
Zhang, Shu-hai;
Ren, Fu-de;
Gou, Rui-jun;
Han, Gang;
Wu, Jing-bo;
Ding, Xiong;
Zhao, Wen-hu

Publication type:

Article

Deprotonation and acidity characterization of biomass sugars: a first-principles study.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 5, p. 1, doi. 10.1007/s00894-016-2972-6

By:

Yang, Gang;
Zhu, Chang;
Zhou, Lijun

Publication type:

Article

Theoretical investigations on the stability of alkali metal substituted phenylpentazole.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 5, p. 1, doi. 10.1007/s00894-016-2971-7

By:

Zhang, Xueli;
Gong, Xuedong

Publication type:

Article

Transport properties of simple organic molecules in a transmembrane cyclic peptide nanotube.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 5, p. 1, doi. 10.1007/s00894-016-2965-5

By:

Xu, Jian;
Fan, Jian Fen;
Zhang, Ming Ming;
Weng, Pei Pei;
Lin, Hui Fang

Publication type:

Article

Improvements in GROMACS plugin for PyMOL including implicit solvent simulations and displaying results of PCA analysis.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 5, p. 109, doi. 10.1007/s00894-016-2982-4

By:

Makarewicz, Tomasz;
Kaźmierkiewicz, Rajmund

Publication type:

Article

Applying PyRosetta molecular energies to separate properly oriented protein models from mirror models, obtained from contact maps.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 5, p. 111, doi. 10.1007/s00894-016-2975-3

By:

Kurczynska, Monika;
Kania, Ewa;
Konopka, Bogumil M.;
Kotulska, Malgorzata

Publication type:

Article

International conference on BModeling Interaction in Biomolecules VII^, held in Prague, 14–18 September 2015.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 5, p. 102, doi. 10.1007/s00894-016-2962-8

By:

Burda, Jaroslav V.;
Sokalski, Andrzej W.;
Leszczynski, Jerzy

Publication type:

Article

Exploring the cocrystallization potential of urea and benzamide.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 5, p. 103, doi. 10.1007/s00894-016-2964-6

By:

Cysewski, Piotr;
Przybyłek, Maciej;
Ziółkowska, Dorota;
Mroczyńska, Karina

Publication type:

Article

DFT studies on the structural and vibrational properties of polyenes.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 5, p. 1, doi. 10.1007/s00894-016-2969-1

By:

Kupka, Teobald;
Buczek, Aneta;
Broda, Małgorzata;
Stachów, Michał;
Tarnowski, Przemysław

Publication type:

Article