Works matching IS 01928651 AND DT 2021 AND VI 42 AND IP 27

Results: 8

Cover Image.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 27, p. i, doi. 10.1002/jcc.26749

By:

Chao, Zhen;
Xie, Dexuan

Publication type:

Article

Arene and functionalized arene based two dimensional organic–inorganic hybrid perovskites for photovoltaic applications.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 27, p. 1982, doi. 10.1002/jcc.26731

By:

Kar, Moumita;
Ghosh, Atish;
Sarkar, Ritabrata;
Pal, Sougata;
Sarkar, Pranab

Publication type:

Article

Density functionals with full nonlocal exchange, nonlocal rung‐3.5 correlation, and D3 dispersion: Combined accuracy for general main‐group thermochemistry, kinetics, and noncovalent interactions.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 27, p. 1974, doi. 10.1002/jcc.26728

By:

Ramos, Chloe;
Muehlbrad, Jeremiah;
Janesko, Benjamin G.

Publication type:

Article

Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO‐CCSD) theory.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 27, p. 1959, doi. 10.1002/jcc.26726

By:

Garcia‐Ratés, Miquel;
Becker, Ute;
Neese, Frank

Publication type:

Article

Role of atomicity in the oxygen reduction reaction activity of platinum sub nanometer clusters: A global optimization study.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 27, p. 1944, doi. 10.1002/jcc.26725

By:

Nair, Akhil S.;
Anoop, Anakuthil;
Ahuja, Rajeev;
Pathak, Biswarup

Publication type:

Article

An improved Poisson‐Nernst‐Planck ion channel model and numerical studies on effects of boundary conditions, membrane charges, and bulk concentrations.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 27, p. 1929, doi. 10.1002/jcc.26723

By:

Chao, Zhen;
Xie, Dexuan

Publication type:

Article

Insights into the electronic structure and mechanism of norcarane hydroxylation by OxoMn(V) porphyrin complexes: A density functional theory study.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 27, p. 1920, doi. 10.1002/jcc.26715

By:

Ma, Zhifeng;
Nakatani, Naoki;
Hada, Masahiko

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2021, v. 42, n. 27, p. 1915, doi. 10.1002/jcc.26329
Publication type:: Article