Works matching IS 16102940 AND DT 2017 AND VI 23 AND IP 6

Results: 23

A novel analytical potential function for dicationic diatomic molecular systems based on deformed exponential function.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 6, p. 1, doi. 10.1007/s00894-017-3339-3

By:

Machado, Daniel;
Silva, Rodrigo;
Oliveira, Ana;
Carvalho-Silva, Valter;
Gargano, Ricardo;
Ribeiro, Luciano;
Oliveira, Heibbe

Publication type:

Article

Reactive molecular dynamics simulations on the thermal decomposition of poly alpha-methyl styrene.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 6, p. 1, doi. 10.1007/s00894-017-3342-8

By:

Hu, Shide;
Sun, Weiguo;
Fu, Jia;
Zhang, Lulu;
Fan, Qunchao;
Zhang, Zhanwen;
Wu, Weidong;
Tang, Yongjian

Publication type:

Article

Stability and electronic properties of praseodymium-doped silicon clusters PrSin ( n = 12-21).

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 6, p. 1, doi. 10.1007/s00894-017-3352-6

By:

Feng, Yutong;
Yang, Jucai

Publication type:

Article

Iterative stochastic subspace self-consistent field method.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 6, p. 1, doi. 10.1007/s00894-017-3347-3

By:

Loos, Pierre-François;
Rivail, Jean-Louis;
Assfeld, Xavier

Publication type:

Article

Accurate prediction of emission energies with TD-DFT methods for platinum and iridium OLED materials.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 6, p. 1, doi. 10.1007/s00894-017-3348-2

By:

Morello, Glenn

Publication type:

Article

Analysis of molecular and (di)atomic dual-descriptor functions and matrices.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 6, p. 1, doi. 10.1007/s00894-017-3334-8

By:

Alcoba, Diego;
Oña, Ofelia;
Torre, Alicia;
Lain, Luis;
Bultinck, Patrick

Publication type:

Article

APUAMA: a software tool for reaction rate calculations.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 6, p. 1, doi. 10.1007/s00894-017-3337-5

By:

Euclides, Henrique;
P. Barreto, Patricia

Publication type:

Article

A density functional theory study of hydrogen adsorption on Be-, Mg-, and Ca-exchanged LTL zeolite clusters.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 6, p. 1, doi. 10.1007/s00894-017-3349-1

By:

Fellah, Mehmet

Publication type:

Article

DFT computational correlations on conformational barriers of Zn and Ni chiral meso-(α,β-unsaturated)- porphyrins.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 6, p. 1, doi. 10.1007/s00894-017-3350-8

By:

Calborean, Adrian;
Graur, Florin;
Bintintan, Vasile

Publication type:

Article

Electronic properties modifications of single-wall boron nitride with lithium atom intercalation.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 6, p. 1, doi. 10.1007/s00894-017-3345-5

By:

Sousa, S.;
Silva Filho, Humberto;
Guerini, S.

Publication type:

Article

Microsolvation effects on the reactivity of oxy-nucleophiles: the case of gas-phase S2 reactions of YO(CHOH) towards CHCl.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 6, p. 1, doi. 10.1007/s00894-017-3351-7

By:

Yun-Yun, Liu;
Fang-Zhou, Qiu;
Jun, Zhu;
Yi, Ren;
Kai-Chung, Lau

Publication type:

Article

Computational dissection of allosteric inhibition of the SH2 domain of Bcr-Abl kinase by the monobody inhibitor AS25.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 6, p. 1, doi. 10.1007/s00894-017-3353-5

By:

Ji, Mingfei;
Zheng, Guodong;
Li, Xiaolong;
Zhang, Zhongqin;
Jv, Guanqun;
Wang, Xiaowei;
Wang, Jialin

Publication type:

Article

Large-scale molecular dynamics modeling of boron-doped amorphous SiCO ceramics.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 6, p. 1, doi. 10.1007/s00894-017-3354-4

By:

Zhang, Miao;
Liao, Ningbo;
Xue, Wei;
Yang, Ping

Publication type:

Article

Development of an AMBER-compatible transferable force field for poly(ethylene glycol) ethers (glymes).

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 6, p. 1, doi. 10.1007/s00894-017-3355-3

By:

Barbosa, Nathalia;
Zhang, Yong;
Lima, Eduardo;
Tavares, Frederico;
Maginn, Edward

Publication type:

Article

DFT study of CO and HO co-adsorption on carbon models of coal surface.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 6, p. 1, doi. 10.1007/s00894-017-3356-2

By:

Gao, Zhengyang;
Ding, Yi

Publication type:

Article

QSPR modeling of detonation parameters and sensitivity of some energetic materials: DFT vs. PM3 calculations.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 6, p. 1, doi. 10.1007/s00894-017-3357-1

By:

Zhang, Jianying;
Chen, Gangling;
Gong, Xuedong

Publication type:

Article

Theoretical study of noncovalent interactions in XCN···YOH (X = F, Cl, Br, I; Y = P, As, Sb) complexes.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 6, p. 1, doi. 10.1007/s00894-017-3358-0

By:

Zhao, Qiang

Publication type:

Article

Comparative theoretical studies of differently bridged nitramino-substituted ditetrazole 2- N-oxides with high detonation performance and an oxygen balance of around zero.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 6, p. 1, doi. 10.1007/s00894-017-3359-z

By:

Wu, Qiong;
Kou, Bo;
Hang, Zusheng;
Zhu, Weihua

Publication type:

Article

Strategy for designing stable and powerful nitrogen-rich high-energy materials by introducing boron atoms.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 6, p. 1, doi. 10.1007/s00894-017-3360-6

By:

Wu, Wen-Jie;
Chi, Wei-Jie;
Li, Quan-Song;
Li, Ze-Sheng

Publication type:

Article

Functional annotation of a novel toxin-antitoxin system Xn-RelT of Xenorhabdus nematophila; a combined in silico and in vitro approach.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 6, p. 1, doi. 10.1007/s00894-017-3361-5

By:

Gautam, Lalit;
Yadav, Mohit;
Rathore, Jitendra

Publication type:

Article

MD simulation study of the diffusion and local structure of n-alkanes in liquid and supercritical methanol at infinite dilution.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 6, p. 1, doi. 10.1007/s00894-017-3366-0

By:

Feng, Huajie;
Gao, Wei;
Su, Li;
Sun, Zhenfan;
Chen, Liuping

Publication type:

Article

Erratum to: Theoretical study of the H + HCN → H + HNC process.

Published in:

2017

By:

Correa, Eberth;
Silva, Washington;
Barreto, Patricia;
Albernaz, Alessandra

Publication type:

Erratum

A DFT study on the mechanism of the organocatalytic synthesis of a benzoxazine-substituted indolizine derivative.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 6, p. 1, doi. 10.1007/s00894-017-3328-6

By:

Mao, Xin;
Wang, Sufan;
Shang, Yongjia

Publication type:

Article