Works matching IS 16102940 AND DT 2021 AND VI 27 AND IP 7

Results: 22

Adsorption and inhibition behavior of imidazolium tetrafluoroborate derivatives as green corrosion inhibitors for carbon steel.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 7, p. 1, doi. 10.1007/s00894-021-04794-1

By:

Tian, Guocai;
Yuan, Kaitao

Publication type:

Article

The catalytic activity of PtnCum (n = 1–3, m = 0–2) clusters for methanol dehydrogenation to CO.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 7, p. 1, doi. 10.1007/s00894-021-04836-8

By:

Wang, Qing-Yun;
Wang, Chun-Yan;
Tong, Yong-Chun;
Xu, Xin-Jian;
Bai, Qing-Ling;
Li, Shou-Bo

Publication type:

Article

Effect of copper concentration and sulfur vacancies on electronic properties of MoS2 monolayer: a computational study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 7, p. 1, doi. 10.1007/s00894-021-04834-w

By:

Tayyab, Muhammad;
Hussain, Akhtar;
Syed, Waqar Adil;
Nabi, Shafqat;
Asif, Qurat ul Ain

Publication type:

Article

Theoretical study of the chemical reactivity of a class of trivalent phosphorus derivatives towards polyhaloalkanes: DFT study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 7, p. 1, doi. 10.1007/s00894-021-04814-0

By:

Barhoumi, Ali;
El Idrissi, Mohammed;
Zeroual, Abdellah;
Tounsi, Abdessamad;
Bakkas, Salam;
El Hajbi, Abdeslam

Publication type:

Article

Assessment of a numeric variational method for the solution of confined multielectron atoms.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 7, p. 1, doi. 10.1007/s00894-021-04823-z

By:

de Morais, Guilherme de Souza Tavares;
Custodio, Rogério

Publication type:

Article

Modeling the hydroxylation of estragole via human liver cytochrome P450.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 7, p. 1, doi. 10.1007/s00894-021-04815-z

By:

Yadav, Rolly;
Awasthi, Nidhi;
Shukla, Anamika;
Kumar, Devesh

Publication type:

Article

Photoinduced phenomena in water solution of melamine explaining the photostability of the compound.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 7, p. 1, doi. 10.1007/s00894-021-04809-x

By:

Delchev, Vassil B.

Publication type:

Article

Designing and theoretical study of fluorinated small molecule donor materials for organic solar cells.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 7, p. 1, doi. 10.1007/s00894-021-04831-z

By:

Mubashar, Usama;
Farhat, Afifa;
Khera, Rasheed Ahmad;
Iqbal, Naseem;
Saleem, Rabia;
Iqbal, Javed

Publication type:

Article

Effect of the acyl-group length on the chemoselectivity of the lipase-catalyzed acylation of propranolol—a computational study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 7, p. 1, doi. 10.1007/s00894-021-04808-y

By:

Doerr, Markus;
Romero, Alexander;
Daza, Martha C.

Publication type:

Article

Insights on a new sulfonamide chalcone with potential antineoplastic application.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 7, p. 1, doi. 10.1007/s00894-021-04818-w

By:

Wenceslau, Patricia R. S.;
de Paula, Renata L. G.;
Duarte, Vitor S.;
D’Oliveira, Giulio D. C.;
Guimarães, Laura M. M.;
Pérez, Caridad N.;
Borges, Leonardo L.;
Martins, José L. R.;
Fajemiroye, James O.;
Franco, Chris H. J.;
Perjesi, Pal;
Napolitano, Hamilton B.

Publication type:

Article

Theory for designing mechanically stable single- and double-walled SiGe nanopeapods.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 7, p. 1, doi. 10.1007/s00894-021-04837-7

By:

Albooyeh, Alireza;
Dadrasi, Ali;
Hamed Mashhadzadeh, Amin;
Saeb, Mohammad Reza

Publication type:

Article

Tracing the acid-base catalytic properties of MON2O mixed oxides (M = Be, Mg, Ca; N = Li, Na, K) by theoretical calculations.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 7, p. 1, doi. 10.1007/s00894-021-04829-7

By:

Faron, Dawid;
Skurski, Piotr;
Anusiewicz, Iwona

Publication type:

Article

A first principle study of heme molecule as an active adsorbent for halogenated hydrocarbons.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 7, p. 1, doi. 10.1007/s00894-021-04821-1

By:

Suresh, Rahul;
Anithaa, V S;
Shankar, R;
Subramaniam, Vijayakumar

Publication type:

Article

Investigation of kerogen thermal decomposition mechanisms and kinetics via ReaxFF molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 7, p. 1, doi. 10.1007/s00894-021-04817-x

By:

Hu, Shide

Publication type:

Article

Molecular screening of glycyrrhizin-based inhibitors against ACE2 host receptor of SARS-CoV-2.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 7, p. 1, doi. 10.1007/s00894-021-04816-y

By:

Ahmad, Sajjad;
Waheed, Yasir;
Abro, Asma;
Abbasi, Sumra Wajid;
Ismail, Saba

Publication type:

Article

Probing the ground-state structural transition in small lithium clusters by quantum Monte Carlo simulations.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 7, p. 1, doi. 10.1007/s00894-021-04810-4

By:

Brito, B. G. A.;
Verde, E. L.;
Hai, G.-Q.;
Cândido, L.

Publication type:

Article

Theoretical studies of novel high energy density materials based on oxadiazoles.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 7, p. 1, doi. 10.1007/s00894-021-04805-1

By:

Xia, Wenxin;
Zhang, Renfa;
Xu, Xiaosong;
Ma, Congming;
Ma, Peng;
Pan, Yong;
Jiang, Juncheng

Publication type:

Article

The study of spectroscopy and vibrational assignments of high nitrogen material 1,1′-azobis-1,2,3-triazole.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 7, p. 1, doi. 10.1007/s00894-021-04822-0

By:

Zhang, Wen-Jin;
Ye, Xin;
Zhang, Ning-Chao;
Liu, Qi-Jun;
Fan, Dai-He;
Liu, Zheng-Tang;
Hong, Dan;
Wei, Yun

Publication type:

Article

The adsorption of cathinone drug on the platinum decorated silicon carbide nanosheets: DFT studies.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 7, p. 1, doi. 10.1007/s00894-021-04813-1

By:

Lei, Yanni;
Zhang, Xiaobin;
Deng, Tao

Publication type:

Article

Theoretical study on charge distribution in cetylpyridinium cationic surfactant.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 7, p. 1, doi. 10.1007/s00894-021-04820-2

By:

Fizer, Maksym;
Fizer, Oksana

Publication type:

Article

Separation of CH4, H2S, N2 and CO2 gases using four types of nanoporous graphene cluster model: a quantum chemical investigation.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 7, p. 1, doi. 10.1007/s00894-021-04812-2

By:

Ghiasi, Mina;
Zeinali, Parisa;
Gholami, Samira;
Zahedi, Mansour

Publication type:

Article

A review on the computational studies of the reaction mechanisms of CO2 conversion on pure and bimetals of late 3d metals.

Published in:

2021

By:

Kwawu, Caroline Rosemyya;
Aniagyei, Albert

Publication type:

Literature Review

Works matching IS 16102940 AND DT 2021 AND VI 27 AND IP 7

Adsorption and inhibition behavior of imidazolium tetrafluoroborate derivatives as green corrosion inhibitors for carbon steel.

The catalytic activity of Pt<sub>n</sub>Cu<sub>m</sub> (n = 1–3, m = 0–2) clusters for methanol dehydrogenation to CO.

Effect of copper concentration and sulfur vacancies on electronic properties of MoS<sub>2</sub> monolayer: a computational study.

Theoretical study of the chemical reactivity of a class of trivalent phosphorus derivatives towards polyhaloalkanes: DFT study.

Assessment of a numeric variational method for the solution of confined multielectron atoms.

Modeling the hydroxylation of estragole via human liver cytochrome P450.

Photoinduced phenomena in water solution of melamine explaining the photostability of the compound.

Designing and theoretical study of fluorinated small molecule donor materials for organic solar cells.

Effect of the acyl-group length on the chemoselectivity of the lipase-catalyzed acylation of propranolol—a computational study.

Insights on a new sulfonamide chalcone with potential antineoplastic application.

Theory for designing mechanically stable single- and double-walled SiGe nanopeapods.

Tracing the acid-base catalytic properties of MON<sub>2</sub>O mixed oxides (M = Be, Mg, Ca; N = Li, Na, K) by theoretical calculations.

A first principle study of heme molecule as an active adsorbent for halogenated hydrocarbons.

Investigation of kerogen thermal decomposition mechanisms and kinetics via ReaxFF molecular dynamics simulations.

Molecular screening of glycyrrhizin-based inhibitors against ACE2 host receptor of SARS-CoV-2.

Probing the ground-state structural transition in small lithium clusters by quantum Monte Carlo simulations.

Theoretical studies of novel high energy density materials based on oxadiazoles.

The study of spectroscopy and vibrational assignments of high nitrogen material 1,1′-azobis-1,2,3-triazole.

The adsorption of cathinone drug on the platinum decorated silicon carbide nanosheets: DFT studies.

Theoretical study on charge distribution in cetylpyridinium cationic surfactant.

Separation of CH4, H2S, N2 and CO2 gases using four types of nanoporous graphene cluster model: a quantum chemical investigation.

A review on the computational studies of the reaction mechanisms of CO2 conversion on pure and bimetals of late 3d metals.