Works matching IS 16102940 AND DT 2020 AND VI 26 AND IP 7

Results: 27

Theoretical determination of half-wave potentials for phenanthroline-, bipyridine-, acetylacetonate-, and glycinate-containing copper (II) complexes.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04453-x

By:

Valdéz-Camacho, Jonathan Román;
Ramírez-Solís, Alejandro;
Escalante, Jaime;
Ruiz-Azuara, Lena;
Hô, Minhhuy

Publication type:

Article

The strategy for improving the stability of nitroform derivatives—high-energetic oxidant based on hexanitroethane.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04451-z

By:

He, Yongli;
Zhang, He;
Lv, Meifang

Publication type:

Article

MEAM-based MD calculations of melting temperature for Fe.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04446-w

By:

Jin, Hak-Son;
Kim, Se-Won;
Kim, Kyong-Chol;
Yang, He

Publication type:

Article

An adaptive design approach for defects distribution modeling in materials from first-principle calculations.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04438-w

By:

Lourenço, Maicon Pierre;
dos Santos Anastácio, Alexandre;
Rosa, Andreia L.;
Frauenheim, Thomas;
da Silva, Maurício Chagas

Publication type:

Article

Interaction investigation of single and multiple carbon monoxide molecules with Fe-, Ru-, and Os-doped single-walled carbon nanotubes by DFT study: applications to gas adsorption and detection nanomaterials.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04457-7

By:

Tabtimsai, Chanukorn;
Rakrai, Wandee;
Phalinyot, Suphawarat;
Wanno, Banchob

Publication type:

Article

Substituted triazolo-triazine derivatives as energetic materials: a computational investigation and assessment.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04455-9

By:

Maan, Anjali;
Mathpati, Ramling S.;
Ghule, Vikas D.

Publication type:

Article

Investigating greenhouse gas adsorption in MOFs SIFSIX-2-Cu, SIFSIX-2-Cu-i, and SIFSIX-3-Cu through computational studies.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04437-x

By:

Guimarães, Walber Gonçalves;
de Lima, Guilherme Ferreira

Publication type:

Article

Mechanical response of nanoporous nickel investigated using molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04439-9

By:

Wu, Cheng-Da;
Cheng, Yu-Wei;
Hong, Guan-Wen

Publication type:

Article

A density functional theory study of simplest nanocomposites formed by graphene oxide and polyvinyl alcohol: geometry, interaction energy and vibrational spectrum.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04447-9

By:

Gorb, Leonid;
Ilchenko, Mykola;
Leszczynski, Jerzy

Publication type:

Article

Development and application of coarse-grained MARTINI model of skin lipid ceramide [AP].

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04435-z

By:

Badhe, Yogesh;
Gupta, Rakesh;
Rai, Beena

Publication type:

Article

Thermally induced stress in a nanoconfined gas medium.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04443-z

By:

Rabani, Reza;
Heidarinejad, Ghassem;
Harting, Jens;
Shirani, Ebrahim

Publication type:

Article

Hydration and swelling: a theoretical investigation on the cooperativity effect of H-bonding interactions between p-hydroxy hydroxymethyl calix[4]/[5]arene and H2O by many-body interaction and density functional reactivity theory.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04442-0

By:

Gong, Hui-ru;
Ren, Fu-de;
Zhao, Lin-xiu;
Cao, Duan-lin;
Wang, Jian-long

Publication type:

Article

Study of p-(3-carboxy-1-adamantyl)-calix[4]arene with hydrogen bonds along the upper and lower rim by IR spectroscopy and DFT.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04441-1

By:

Furer, V. L.;
Potapova, L. I.;
Chachkov, D. V.;
Vatsouro, I. M.;
Kovalev, V. V.;
Shokova, E. A.;
Kovalenko, V. I.

Publication type:

Article

A linker of the proline-threonine repeating motif sequence is bimodal.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04434-0

By:

Skaf, Munir Salomão;
Polikarpov, Igor;
Stanković, Ivana M.

Publication type:

Article

Studies on the interfacial behavior of DPPC/DPPG mixed monolayers in the presence of fluoxetine.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04433-1

By:

Xie, Bin;
Hao, Changchun;
Zhang, Ziyi;
Sun, Runguang

Publication type:

Article

Atmospheric chemistry of CFCl2O2: a theoretical study on mechanisms and kinetics of the CFCl2O2 + ClO reaction.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04432-2

By:

Zhang, Yunju;
He, Bing;
Sun, Yuxi

Publication type:

Article

Electronic investigation and spectroscopic analysis using DFT with the long-range dispersion correction on the six lowest conformers of 2.2.3-trimethyl pentane.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04430-4

By:

Hachim, Mouhi Eddine;
Sadik, Karima;
Byadi, Said;
Aboulmouhajir, Aziz

Publication type:

Article

Potential application of pristine and Al-doped graphyne-like BN nanosheet for detection of anticancer fluorouracil drug.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04429-x

By:

Yulin, Zeng;
Shuosi, Ouyang;
Zhao, Jing

Publication type:

Article

Adenine based molecular junction as biosensor for detection of toxic phosgene gas.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04427-z

By:

Vohra, Rajan;
Sawhney, Ravinder Singh;
Kaur, Jupinder;
Kumar, Ravinder

Publication type:

Article

Comparative investigation on the thermostability, sensitivity, and mechanical performance of RDX/HMX energetic cocrystal and its mixture.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04426-0

By:

Shi, Ye-Bai;
Gong, Jian;
Hu, Xiao-Yu;
Ju, Xin

Publication type:

Article

A photocatalytic TiO2/graphene bilayer membrane design for water desalination: a molecular dynamic simulation.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04422-4

By:

Ibrahim, Qusai;
Akbarzadeh, Rokhsareh

Publication type:

Article

Theoretical investigation of nitrogen-rich high-energy-density materials based on furazan substituted s-triazine.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04414-4

By:

Huang, Yan;
Zhang, Qian;
Zhan, Le-Wu;
Hou, Jing;
Li, Bin-Dong

Publication type:

Article

Influence on the reactivity properties of the substitution by different halogens on the conjugated backbone of the 1,3,5-triaryl-2-pyrazoline skeleton in relation to the increasing alkyloxy chain length: a conceptual density functional theory study.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04420-6

By:

Flores-Holguín, Norma;
Abbas, Asghar;
Glossman-Mitnik, Daniel

Publication type:

Article

Tautomers of homophthalic anhydride in the ground and excited electronic states: analysis through energy, hardness and vibrational signatures.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04411-7

By:

Dey, Goutam;
Chakraborty, Abhijit

Publication type:

Article

Fullerene-intercalated graphene nanocontainers for gas storage and sustained release.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04417-1

By:

Mao, Dangxin;
Wang, Xiaogang;
Zhou, Guoquan;
Chen, Liang;
Chen, Junlang;
Zeng, Songwei

Publication type:

Article

Exciton effect in new generation of carbon nanotubes: graphdiyne nanotubes.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04401-9

By:

Houshmand, F.;
Friedman, R.;
Jalili, S.;
Schofield, J.

Publication type:

Article

Fractional kinetics on thermal analysis: application to lumefantrine thermal decomposition.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 7, p. 1, doi. 10.1007/s00894-020-04360-1

By:

Carvalho, F. S.;
Braga, J. P.;
Marques, M. B. F.;
Sebastião, R. C. O.

Publication type:

Article