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Works matching IS 01928651 AND DT 2021 AND VI 42 AND IP 26

Results: 7

1

Excited state distribution function for probing Herzberg–Teller vibronic coupling using linear optical response theory: Application to glassy pheophytin a.

Published in:: Journal of Computational Chemistry, 2021, v. 42, n. 26, p. 1905, doi. 10.1002/jcc.26724
Publication type:: Article

2

Small lithium‐chloride clusters: Superalkalis, superhalogens, supersalts and nanocrystals.

Published in:: Journal of Computational Chemistry, 2021, v. 42, n. 26, p. 1895, doi. 10.1002/jcc.26722
Publication type:: Article

3

Efficient workflow for the investigation of the catalytic cycle of water oxidation catalysts: Combining GFN‐xTB and density functional theory.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 26, p. 1885, doi. 10.1002/jcc.26721

By:

Menzel, Jan Paul;
Kloppenburg, Martijn;
Belić, Jelena;
de Groot, Huub J. M.;
Visscher, Lucas;
Buda, Francesco

Publication type:

Article

4

Synthesis, identification, density functional and Hirshfeld surface studies of 2,2′‐disulfanediylbis(tetrahydro‐4H‐cyclopenta[d][1,3,2]dioxaphosphole‐2‐sulfide).

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 26, p. 1873, doi. 10.1002/jcc.26720

By:

Mkadmh, Ahmed M.;
Safi, Zaki S.;
Elkhaldy, Adnan A.;
Staples, Richard J.;
Kaya, Savaş;
Serdaroğlu, Goncagül

Publication type:

Article

5

Identification of novel inhibitors of SARS‐CoV‐2 main protease (M<sup>pro</sup>) from Withania sp. by molecular docking and molecular dynamics simulation.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 26, p. 1861, doi. 10.1002/jcc.26717

By:

Verma, Surjeet;
Patel, Chirag N.;
Chandra, Muktesh

Publication type:

Article

6

ARGOS: An adaptive refinement goal‐oriented solver for the linearized Poisson–Boltzmann equation.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 26, p. 1832, doi. 10.1002/jcc.26716

By:

Nakov, Svetoslav;
Sobakinskaya, Ekaterina;
Renger, Thomas;
Kraus, Johannes

Publication type:

Article

7

Issue Information.

Published in:: Journal of Computational Chemistry, 2021, v. 42, n. 26, p. 1827, doi. 10.1002/jcc.26325
Publication type:: Article