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Works matching IS 01928651 AND DT 2022 AND VI 43 AND IP 10

Results: 7

1

Complex machine learning model needs complex testing: Examining predictability of molecular binding affinity by a graph neural network.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 10, p. 728, doi. 10.1002/jcc.26831

By:

Nikolaienko, Tymofii;
Gurbych, Oleksandr;
Druchok, Maksym

Publication type:

Article

2

An ETS‐NOCV‐based computational strategies for the characterization of concerted transition states involving CO<sub>2</sub>.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 10, p. 717, doi. 10.1002/jcc.26829

By:

Sorbelli, Diego;
Belanzoni, Paola;
Belpassi, Leonardo;
Lee, Ji‐Woong;
Ciancaleoni, Gianluca

Publication type:

Article

3

Structures and properties of ionic crystals and condensed phase ionic liquids predicted with the generalized energy‐based fragmentation method.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 10, p. 704, doi. 10.1002/jcc.26828

By:

Li, Yunzhi;
Wang, Dong;
Fu, Fangjia;
Xia, Qiying;
Li, Wei;
Li, Shuhua

Publication type:

Article

4

Deep generative models for ligand‐based de novo design applied to multi‐parametric optimization.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 10, p. 692, doi. 10.1002/jcc.26826

By:

Perron, Quentin;
Mirguet, Olivier;
Tajmouati, Hamza;
Skiredj, Adam;
Rojas, Anne;
Gohier, Arnaud;
Ducrot, Pierre;
Bourguignon, Marie‐Pierre;
Sansilvestri‐Morel, Patricia;
Do Huu, Nicolas;
Gellibert, Françoise;
Gaston‐Mathé, Yann

Publication type:

Article

5

Towards optimal boundary integral formulations of the Poisson–Boltzmann equation for molecular electrostatics.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 10, p. 674, doi. 10.1002/jcc.26825

By:

Search, Stefan D.;
Cooper, Christopher D.;
van't Wout, Elwin

Publication type:

Article

6

Separation of hydrocarbon mixture of neopentane and n‐hexane using NaY zeolite: Large distinct diffusivity.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 10, p. 660, doi. 10.1002/jcc.26824

By:

Nag, Shubhadeep;
Subramanian, Yashonath

Publication type:

Article

7

Issue Information.

Published in:: Journal of Computational Chemistry, 2022, v. 43, n. 10, p. 655, doi. 10.1002/jcc.26599
Publication type:: Article