Connecting you to content on EBSCOhost

Works matching IS 01928651 AND DT 2017 AND VI 38 AND IP 4

Results: 6

1

Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 4, p. 238, doi. 10.1002/jcc.24670

By:

Schlüns, Danny;
Franchini, Mirko;
Götz, Andreas W.;
Neugebauer, Johannes;
Jacob, Christoph R.;
Visscher, Lucas

Publication type:

Article

2

The role of different sampling methods in improving biological activity prediction using deep belief network.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 4, p. 195, doi. 10.1002/jcc.24671

By:

Ghasemi, Fahimeh;
Fassihi, Afshin;
Pérez‐Sánchez, Horacio;
Mehri Dehnavi, Alireza

Publication type:

Article

3

Electron localization function from density components.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 4, p. 204, doi. 10.1002/jcc.24672

By:

Pilmé, Julien

Publication type:

Article

4

Identification of thermostabilizing mutations for a membrane protein whose three-dimensional structure is unknown.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 4, p. 211, doi. 10.1002/jcc.24673

By:

Kajiwara, Yuta;
Yasuda, Satoshi;
Takamuku, Yuuki;
Murata, Takeshi;
Kinoshita, Masahiro

Publication type:

Article

5

Influence of the dipolar interactions on the relative stability in spin crossover systems.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 4, p. 224, doi. 10.1002/jcc.24676

By:

Cardona‐Serra, Salvador;
Sanvito, Stefano

Publication type:

Article

6

The GPU-enabled divide-expand-consolidate RI-MP2 method (DEC-RI-MP2).

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 4, p. 228, doi. 10.1002/jcc.24678

By:

Bykov, Dmytro;
Kjaergaard, Thomas

Publication type:

Article