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Works matching IS 01928651 AND DT 2022 AND VI 43 AND IP 1

Results: 7

1

Effects of mussel‐inspired co‐deposition of 2‐hydroxymethyl methacrylate and poly (2‐methoxyethyl acrylate) on the hydrophilicity and binding tendency of common hemodialysis membranes: Molecular dynamics simulations and molecular docking studies

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 1, p. 57, doi. 10.1002/jcc.26773

By:

Mollahosseini, Arash;
Saadati, Shaghayegh;
Abdelrasoul, Amira

Publication type:

Article

2

Estimating reaction parameters in mechanism‐enabled population balance models of nanoparticle size distributions: A Bayesian inverse problem approach.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 1, p. 43, doi. 10.1002/jcc.26770

By:

Long, Danny K.;
Bangerth, Wolfgang;
Handwerk, Derek R.;
Whitehead, Christopher B.;
Shipman, Patrick D.;
Finke, Richard G.

Publication type:

Article

3

Analysis in silico of chemical reactivity employing the local hyper‐softness in some classic aromatic compounds, boron aromatic clusters and all‐metal aromatic clusters.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 1, p. 29, doi. 10.1002/jcc.26769

By:

Martínez‐Araya, Jorge I.;
Islas, Rafael

Publication type:

Article

4

MP‐NeRF: A massively parallel method for accelerating protein structure reconstruction from internal coordinates.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 1, p. 74, doi. 10.1002/jcc.26768

By:

Alcaide, Eric;
Biderman, Stella;
Telenti, Amalio;
Maher, M. Cyrus

Publication type:

Article

5

Benchmark ab initio proton affinity and gas‐phase basicity of α‐alanine based on coupled‐cluster theory and statistical mechanics.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 1, p. 19, doi. 10.1002/jcc.26767

By:

Dékány, Attila Á.;
Czakó, Gábor

Publication type:

Article

6

Advances in vibrational configuration interaction theory ‐ part 2: Fast screening of the correlation space.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 1, p. 6, doi. 10.1002/jcc.26764

By:

Mathea, Tina;
Petrenko, Taras;
Rauhut, Guntram

Publication type:

Article

7

Issue Information.

Published in:: Journal of Computational Chemistry, 2022, v. 43, n. 1, p. 1, doi. 10.1002/jcc.26563
Publication type:: Article