Connecting you to content on EBSCOhost

Works matching IS 01928651 AND DT 2024 AND VI 45 AND IP 5

Results: 6

1

Hydrogen bond energy estimation (H‐BEE) in large molecular clusters: A Python program for quantum chemical investigations.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 5, p. 274, doi. 10.1002/jcc.27237

By:

Ahirwar, Mini Bharati;
Khire, Subodh S.;
Gadre, Shridhar R.;
Deshmukh, Milind M.

Publication type:

Article

2

High throughput selection of organic cathode materials.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 5, p. 264, doi. 10.1002/jcc.27236

By:

López‐Carballeira, Diego;
Polcar, Tomáš

Publication type:

Article

3

Insights into the mechanism of [3+2] cycloaddition reactions between N‐benzyl fluoro nitrone and maleimides, its selectivity and solvent effects.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 5, p. 284, doi. 10.1002/jcc.27235

By:

Boutiddar, Rachid;
Abbiche, Khalid;
Mellaoui, Moulay Driss;
Imjjad, Abdallah;
Alahiane, Mustapha;
Ait Albrimi, Youssef;
Marakchi, Khadija;
Mogren Al‐Mogren, Muneerah;
El Hammadi, Abdellatif;
Hochlaf, Majdi

Publication type:

Article

4

Microsecond dynamics of H10N7 influenza neuraminidase reveals the plasticity of loop regions and drug resistance due to the R292K mutation.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 5, p. 247, doi. 10.1002/jcc.27234

By:

Sk, Md Fulbabu;
Samanta, Sunanda;
Poddar, Sayan;
Kar, Parimal

Publication type:

Article

5

Mechanisms of CH<sub>4</sub> activation over oxygen‐preadsorbed transition metals by ReaxFF and AIMD simulations.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 5, p. 238, doi. 10.1002/jcc.27233

By:

Wang, Jie;
Wang, Gui‐Chang

Publication type:

Article

6

Issue Information.

Published in:: Journal of Computational Chemistry, 2024, v. 45, n. 5, p. 233, doi. 10.1002/jcc.27138
Publication type:: Article