Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 2

Results: 17

Theoretical study of the stabilities and detonation performance of 5-nitro-3-trinitromethyl-1H-1,2,4-triazole and its derivatives.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-015-2581-9

By:

Zhang, Xueli;
Gong, Xuedong

Publication type:

Article

Homology modeling, molecular dynamic simulation, and docking based binding site analysis of human dopamine (D4) receptor.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-015-2579-3

By:

Khoddami, Minasadat;
Nadri, Hamid;
Moradi, Alireza;
Sakhteman, Amirhossein

Publication type:

Article

Some molecular/crystalline factors that affect the sensitivities of energetic materials: molecular surface electrostatic potentials, lattice free space and maximum heat of detonation per unit volume.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-015-2578-4

By:

Politzer, Peter;
Murray, Jane S.

Publication type:

Article

Stochastic and empirical models of the absolute asymmetric synthesis by the Soai-autocatalysis.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-015-2576-6

By:

Barabás, Béla;
Zucchi, Claudia;
Maioli, Marco;
Micskei, Károly;
Pályi, Gyula

Publication type:

Article

Study on wrinkling in graphene under gradient shear by molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-015-2575-7

By:

Huang, Jianzhang;
Han, Qiang

Publication type:

Article

Anisotropy and roughness of the solid-liquid interface of BCC Fe.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-015-2569-5

By:

Sun, Yongli;
Wu, Yongquan;
Lu, Xiuming;
Li, Rong;
Xiao, Junjiang

Publication type:

Article

MaxMod: a hidden Markov model based novel interface to MODELLER for improved prediction of protein 3D models.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-014-2563-3

By:

Parida, Bikram K.;
Panda, Prasanna K.;
Misra, Namrata;
Mishra, Barada K.

Publication type:

Article

Chalcogen-bonded complexes. Selenium-bound adducts of NH3, H2O, PH3, and H2S with OCSe, SCSe, and CSe2.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-014-2562-4

By:

Ramasami, Ponnadurai;
Ford, Thomas A.

Publication type:

Article

Transport engineering design of AND and NOR gates with a 1,4-2-phenyl-dithiolate molecule.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-014-2544-6

By:

Shokri, Aliasghar;
Mirzanian, Sayed Mohammad

Publication type:

Article

First principles investigations of vinazene molecule and molecular crystal: a prospective candidate for organic photovoltaic applications.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-015-2582-8

By:

Mohamad, Mazmira;
Ahmed, Rashid;
Shaari, Amirudin;
Goumri-Said, Souraya

Publication type:

Article

Density functional theory calculations on azobenzene derivatives: a comparative study of functional group effect.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-014-2540-x

By:

Piyanzina, Irina;
Minisini, Benoit;
Tayurskii, Dmitrii;
Bardeau, Jean-François

Publication type:

Article

s-Block metallabenzene: aromaticity and hydrogen adsorption

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-014-2552-6

By:

Roszak, Rafał;
Roszak, Szczepan

Publication type:

Article

One lithium atom binding with P-nitroaniline: lithium salts or lithium electrides?

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-014-2560-6

By:

Gao, Ying;
Wu, Heng-Qing;
Sun, Shi-Ling;
Xu, Hong-Liang;
Su, Zhong-min

Publication type:

Article

Computational study of interaction of alkali metals with CN nanotubes.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-014-2566-0

By:

Molani, Farzad;
Jalili, Seifollah;
Schofield, Jeremy

Publication type:

Article

Theoretical predictions of thermodynamic parameters of adsorption of nitrogen containing environmental contaminants on kaolinite.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-015-2577-5

By:

Scott, Andrea;
Burns, Elizabeth;
Lafferty, Brandon;
Hill, Frances

Publication type:

Article

Atomistic insights into the lung cancer-associated L755P mutation in HER2 resistance to lapatinib: a molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-015-2580-x

By:

Yang, Bei;
Zhang, Haiping;
Wang, Hao

Publication type:

Article

Computational prediction for emission energy of iridium (III) complexes based on TDDFT calculations using exchange-correlation functionals containing various HF exchange percentages.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-014-2557-1

By:

Xu, Shengxian;
Wang, Jinglan;
Xia, Hongying;
Zhao, Feng;
Wang, Yibo

Publication type:

Article