Works matching IS 16102940 AND DT 2018 AND VI 24 AND IP 11

Results: 25

13C-1H coupling constants as a conformational tool for structural assignment of quinic and octulosonic acid.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3866-6

By:

Hameed, Rabia;
van Mourik, Tanja;
Khan, Afsar

Publication type:

Article

A theoretical study on the coordination behavior of some phosphoryl, carbonyl and sulfoxide derivatives in lanthanide complexation.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3865-7

By:

Gholivand, Khodayar;
Kahnouji, Mohammad;
Maghsoud, Yazdan;
Masumian, Ehsan;
Hosseini, Mahdieh

Publication type:

Article

The effect of DNA backbone on the triplet mechanism of UV-induced thymine-thymine (6-4) dimer formation.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3863-9

By:

Wang, Xingyong;
Yu, Haibo

Publication type:

Article

Gas-phase reaction of benzo[a]anthracene with hydroxyl radical in the atmosphere: products, oxidation mechanism, and kinetics.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3862-x

By:

Dang, Juan;
Zhang, Qingzhu

Publication type:

Article

Regioselectivity, stereoselectivity, and molecular mechanism of [3 + 2] cycloaddition reactions between 2-methyl-1-nitroprop-1-ene and (Z)-C-aryl-N-phenylnitrones: a DFT computational study.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3861-y

By:

Dresler, Ewa;
Kącka-Zych, Agnieszka;
Kwiatkowska, Magdalena;
Jasiński, Radomir

Publication type:

Article

Noble gas inserted compounds of borazine and its derivative B3N3R6: structures and bonding.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3860-z

By:

Wen, Mei;
Li, Zhuo Zhe;
Li, An Yong

Publication type:

Article

Estimation of the thermal and photochemical stabilities of pheromones.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3859-5

By:

Tomilin, F. N.;
Fedorov, A. S.;
Artyushenko, P. V.;
Ovchinnikov, S. G.;
Ovchinnikova, T. M.;
Tsikalova, P. E.;
Soukhovolsky, V. G.

Publication type:

Article

Comparative evaluation of NANO transport properties for DNA nucleobase based molecular junction devices.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3856-8

By:

Vohra, Rajan;
Sawhney, Ravinder Singh

Publication type:

Article

Cleavage of the β-O-4 bond in a lignin model compound using the acidic ionic liquid 1-H-3-methylimidazolium chloride as catalyst: a DFT mechanistic study.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3854-x

By:

Zhu, Youtao;
Han, Zhe;
Fu, Lijun;
Liu, Chengbu;
Zhang, Dongju

Publication type:

Article

Binding of calcium cations with three different types of oxygen-based functional groups of superplasticizers studied by atomistic simulations.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3853-y

By:

Zhao, Hongxia;
Yang, Yong;
Wang, Yanwei;
Shu, Xin;
Wu, Shishan;
Ran, Qianping;
Liu, Jiaping

Publication type:

Article

Combined QTAIM and ETS-NOCV investigation of the interactions in ClnM[PhB(NtBu)2] complexes with M = Si & Ge (n = 0), As & Sb (n = 1), Te & Po (n = 2).

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3852-z

By:

Lakehal, Salima;
Lakehal, Aicha;
Bouchagour, Malika;
Morell, Christophe;
Chermette, Henry

Publication type:

Article

Molecular dynamics study of the influence of solvents on the structure and mechanical properties of poly(vinyl alcohol) gels.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3850-1

By:

Shi, Lixin;
Han, Qiang

Publication type:

Article

Pharmacophore and molecular dynamics based activity profiling of natural products for kinases involved in lung cancer.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3849-7

By:

Singh, Pankaj Kumar;
Silakari, Om

Publication type:

Article

Can a temporary bond between dye and redox mediator increase the efficiency of p-type dye-sensitized solar cells?

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3848-8

By:

Merker, Stefan;
Krautscheid, Harald;
Zahn, Stefan

Publication type:

Article

Insight into the gas phase dissociation of CF3CH2I and its reactions with H and OH by first principles.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3847-9

By:

Ameer, Shaan;
Tomar, Monika;
Jha, Pradip Kumar;
Gupta, Vinay

Publication type:

Article

Application of molecular dynamics simulations to design a dual-purpose oligopeptide linker sequence for fusion proteins.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3846-x

By:

Rezaie, Ehsan;
Mohammadi, Mozafar;
Sakhteman, Amirhossein;
Bemani, Peyman;
Ahrari, Sajjad

Publication type:

Article

A structural DFT study of MM, GG, MG, and GM alginic acid disaccharides and reactivity of the MG metallic complexes.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3845-y

By:

Bekri, Lahcène;
Zouaoui-Rabah, Mourad;
Springborg, Michael;
Rahal, Majda Sekkal

Publication type:

Article

Improvement in hydrogen binding ability of closo-dicarboranes via functionalization and designing of extended frameworks.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3827-0

By:

Pan, Sudip;
Zhao, Lili;
Merino, Gabriel

Publication type:

Article

Sensor applications of polypyrrole for oxynitrogen analytes: a DFT study.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3843-0

By:

Wasim, Fatima;
Kosar, Naveen;
Mahmood, Tariq;
Ayub, Khurshid

Publication type:

Article

On the best partitioning of the density functional energy.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3842-1

By:

Levy, Mel

Publication type:

Article

Pharmacophore modeling, docking and molecular dynamics to identify Leishmania major farnesyl pyrophosphate synthase inhibitors.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3838-x

By:

de Mattos Oliveira, Larissa;
Araújo, Janay Stefany Carneiro;
Bacelar Costa Junior, David;
Santana, Isis Bugia;
Duarte, Angelo Amâncio;
Leite, Franco Henrique Andrade;
Benevides, Raquel Guimarães;
Coelho dos Santos Junior, Manoelito

Publication type:

Article

Theoretical investigation of the regioselective ring opening of 2-methylaziridine. Lewis acid effect.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3833-2

By:

Cherni, Emna;
Essalah, Khaled;
Besbes, Néji;
Abderrabba, Manef;
Ayadi, Sameh

Publication type:

Article

Theoretical investigation of the mechanism for the reductive dehalogenation of methyl halides mediated by the CoI-based compounds cobalamin and cobaloxime.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3844-z

By:

Terán, Julio E.;
Zambrano, Cesar H.;
Mora, Jose R.;
Rincón, L.;
Torres, F. J.

Publication type:

Article

Density functional theory studies on a non-covalent interaction system: hydrogen-bonded dimers of zoledronate.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3826-1

By:

Liu, Qingzhu;
Li, Ke;
Lv, Gaochao;
Li, Xi;
Peng, Ying;
Lin, Jianguo;
Qiu, Ling

Publication type:

Article

Zintl superalkalis as building blocks of supersalts.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 11, p. 1, doi. 10.1007/s00894-018-3806-5

By:

Reddy, G. Naaresh;
Kumar, A. Vijay;
Parida, Rakesh;
Chakraborty, Arindam;
Giri, Santanab

Publication type:

Article

Works matching IS 16102940 AND DT 2018 AND VI 24 AND IP 11

<sup>13</sup>C-<sup>1</sup>H coupling constants as a conformational tool for structural assignment of quinic and octulosonic acid.

A theoretical study on the coordination behavior of some phosphoryl, carbonyl and sulfoxide derivatives in lanthanide complexation.

The effect of DNA backbone on the triplet mechanism of UV-induced thymine-thymine (6-4) dimer formation.

Gas-phase reaction of benzo[a]anthracene with hydroxyl radical in the atmosphere: products, oxidation mechanism, and kinetics.

Regioselectivity, stereoselectivity, and molecular mechanism of [3 + 2] cycloaddition reactions between 2-methyl-1-nitroprop-1-ene and (Z)-C-aryl-N-phenylnitrones: a DFT computational study.

Noble gas inserted compounds of borazine and its derivative B<sub>3</sub>N<sub>3</sub>R<sub>6</sub>: structures and bonding.

Estimation of the thermal and photochemical stabilities of pheromones.

Comparative evaluation of NANO transport properties for DNA nucleobase based molecular junction devices.

Cleavage of the β-O-4 bond in a lignin model compound using the acidic ionic liquid 1-H-3-methylimidazolium chloride as catalyst: a DFT mechanistic study.

Binding of calcium cations with three different types of oxygen-based functional groups of superplasticizers studied by atomistic simulations.

Combined QTAIM and ETS-NOCV investigation of the interactions in Cl<sub>n</sub>M[PhB(N<sup>t</sup>Bu)<sub>2</sub>] complexes with M = Si & Ge (n = 0), As & Sb (n = 1), Te & Po (n = 2).

Molecular dynamics study of the influence of solvents on the structure and mechanical properties of poly(vinyl alcohol) gels.

Pharmacophore and molecular dynamics based activity profiling of natural products for kinases involved in lung cancer.

Can a temporary bond between dye and redox mediator increase the efficiency of p-type dye-sensitized solar cells?

Insight into the gas phase dissociation of CF<sub>3</sub>CH<sub>2</sub>I and its reactions with H and OH by first principles.

Application of molecular dynamics simulations to design a dual-purpose oligopeptide linker sequence for fusion proteins.

A structural DFT study of MM, GG, MG, and GM alginic acid disaccharides and reactivity of the MG metallic complexes.

Improvement in hydrogen binding ability of closo-dicarboranes via functionalization and designing of extended frameworks.

Sensor applications of polypyrrole for oxynitrogen analytes: a DFT study.

On the best partitioning of the density functional energy.

Pharmacophore modeling, docking and molecular dynamics to identify Leishmania major farnesyl pyrophosphate synthase inhibitors.

Theoretical investigation of the regioselective ring opening of 2-methylaziridine. Lewis acid effect.

Theoretical investigation of the mechanism for the reductive dehalogenation of methyl halides mediated by the Co<sup>I</sup>-based compounds cobalamin and cobaloxime.

Density functional theory studies on a non-covalent interaction system: hydrogen-bonded dimers of zoledronate.

Zintl superalkalis as building blocks of supersalts.