Works matching IS 16102940 AND DT 2018 AND VI 24 AND IP 2

Results: 8

Theoretical descriptions of novel triplet germylenes M1-Ge-M2-M3 (M1 = H, Li, Na, K; M2 = Be, Mg, Ca; M3 = H, F, Cl, Br).

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 2, p. 0, doi. 10.1007/s00894-017-3575-6

By:

Kassaee, Mohamad Zaman;
Ashenagar, Samaneh

Publication type:

Article

Influence of defect locations and nitrogen doping configurations on the mechanical properties of armchair graphene nanoribbons.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 2, p. 0, doi. 10.1007/s00894-018-3581-3

By:

Senturk, Ahmet Emin;
Oktem, Ahmet Sinan;
Konukman, Alp Er S.

Publication type:

Article

Electronic and optical properties of functionalized zigzag ZnO nanotubes.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 2, p. 0, doi. 10.1007/s00894-017-3556-9

By:

Srivastava, Anurag;
Gupta, Priya;
Khan, Md. Shahzad;
Kanoun, Mohammed Benali;
Goumri-Said, Souraya

Publication type:

Article

Theoretical insight into reaction mechanisms of 2,4-dinitroanisole with hydroxyl radicals for advanced oxidation processes.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 2, p. 0, doi. 10.1007/s00894-018-3580-4

By:

Zhou, Yang;
Liu, Xiaoqiang;
Jiang, Weidong;
Shu, Yuanjie

Publication type:

Article

Biologically important conformational features of DNA as interpreted by quantum mechanics and molecular mechanics computations of its simple fragments.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 2, p. 0, doi. 10.1007/s00894-018-3589-8

By:

Poltev, V.;
Anisimov, V. M.;
Dominguez, V.;
Gonzalez, E.;
Deriabina, A.;
Garcia, D.;
Rivas, F.;
Polteva, N. A.

Publication type:

Article

DFT studies of hydrocarbon combustion on metal surfaces.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 2, p. 0, doi. 10.1007/s00894-018-3585-z

By:

Arya, Mina;
Mirzaei, Ali Akbar;
Davarpanah, Abdol Mahmood;
Barakati, Seyed Masoud;
Atashi, Hossein;
Mohsenzadeh, Abas;
Bolton, Kim

Publication type:

Article

Molecular modeling of immersion optical clearing of biological tissues.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 2, p. 0, doi. 10.1007/s00894-018-3584-0

By:

Berezin, Kirill V.;
Dvoretski, Konstantin N.;
Chernavina, Maria L.;
Likhter, Anatoliy M.;
Smirnov, Vladimir V.;
Shagautdinova, Ilmira T.;
Antonova, Ekaterina M.;
Stepanovich, Ekaterina Yu.;
Dzhalmuhambetova, Elena A.;
Tuchin, Valery V.

Publication type:

Article

Assessment of ten density functionals through the use of local hyper-softness to get insights about the catalytic activity.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 2, p. 0, doi. 10.1007/s00894-017-3576-5

By:

Martínez-Araya, Jorge I.;
Glossman-Mitnik, Daniel

Publication type:

Article