Works matching IS 17590876 AND DT 2012 AND VI 2 AND IP 3

Results: 10

Hansch analysis 50 years on.

Published in:

WIREs: Computational Molecular Science, 2012, v. 2, n. 3, p. 435, doi. 10.1002/wcms.1096

By:

Martin, Yvonne Connolly

Publication type:

Article

Local modes in vibration-rotation spectroscopy.

Published in:

WIREs: Computational Molecular Science, 2012, v. 2, n. 3, p. 494, doi. 10.1002/wcms.1089

By:

Jensen, Per

Publication type:

Article

Ab initio calculation of magnetic circular dichroism.

Published in:

WIREs: Computational Molecular Science, 2012, v. 2, n. 3, p. 443, doi. 10.1002/wcms.1091

By:

Kjærgaard, Thomas;
Coriani, Sonia;
Ruud, Kenneth

Publication type:

Article

Understanding protein unfolding from molecular simulations.

Published in:

WIREs: Computational Molecular Science, 2012, v. 2, n. 3, p. 405, doi. 10.1002/wcms.1088

By:

Toofanny, Rudesh D.;
Daggett, Valerie

Publication type:

Article

Optimization of protein models.

Published in:

WIREs: Computational Molecular Science, 2012, v. 2, n. 3, p. 479, doi. 10.1002/wcms.1090

By:

Gront, Dominik;
Kmiecik, Sebastian;
Blaszczyk, Maciej;
Ekonomiuk, Dariusz;
Koliński, Andrzej

Publication type:

Article

Density-functional tight binding-an approximate density-functional theory method.

Published in:

WIREs: Computational Molecular Science, 2012, v. 2, n. 3, p. 456, doi. 10.1002/wcms.1094

By:

Seifert, Gotthard;
Joswig, Jan-Ole

Publication type:

Article

Synergistic use of NMR and MD simulations to study the structural heterogeneity of proteins.

Published in:

WIREs: Computational Molecular Science, 2012, v. 2, n. 3, p. 466, doi. 10.1002/wcms.1093

By:

Esteban-Martín, Santiago;
Bryn Fenwick, Robert;
Salvatella, Xavier

Publication type:

Article

Polarizable continuum model.

Published in:

WIREs: Computational Molecular Science, 2012, v. 2, n. 3, p. 386, doi. 10.1002/wcms.1086

By:

Mennucci, Benedetta

Publication type:

Article

Computational toxicology: a tool for all industries.

Published in:

WIREs: Computational Molecular Science, 2012, v. 2, n. 3, p. 424, doi. 10.1002/wcms.100

By:

Marchant, Carol A.

Publication type:

Article

Transition metal catalysis by density functional theory and density functional theory/molecular mechanics.

Published in:

WIREs: Computational Molecular Science, 2012, v. 2, n. 3, p. 375, doi. 10.1002/wcms.1092

By:

Sameera, W. M. C.;
Maseras, Feliu

Publication type:

Article