Works matching IS 01928651 AND DT 2017 AND VI 38 AND IP 20

Results: 10

[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 20, p. 1752, doi. 10.1002/jcc.24798

By:

Witte, Matthias;
Rohrmüller, Martin;
Gerstmann, Uwe;
Henkel, Gerald;
Schmidt, Wolf Gero;
Herres‐Pawlis, Sonja

Publication type:

Article

Cover Image, Volume 38, Issue 20.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 20, p. i, doi. 10.1002/jcc.24860
Publication type:: Article

Four faces of the interaction between ions and aromatic rings.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 20, p. 1762, doi. 10.1002/jcc.24816

By:

Papp, Dóra;
Rovó, Petra;
Jákli, Imre;
Császár, Attila G.;
Perczel, András

Publication type:

Article

An alternative to the 'Star Path' enhancement of the ADMA linear scaling method for protein modeling.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 20, p. 1774, doi. 10.1002/jcc.24817

By:

Mezey, Paul G.;
Antal, Zoltan

Publication type:

Article

Exploring possible reaction pathways for the o-atom transfer reactions to unsaturated substrates catalyzed by a [Ni-NO2] ↔ [Ni-NO] redox couple using DFT methods.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 20, p. 1780, doi. 10.1002/jcc.24818

By:

Tsipis, Athanassios C.

Publication type:

Article

On the applicability of density functional theory to manganese-based complexes with catalytic activity toward water oxidation.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 20, p. 1747, doi. 10.1002/jcc.24819

By:

Gámez, José A.;
Hölscher, Markus;
Leitner, Walter

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 20, p. 1741, doi. 10.1002/jcc.24568
Publication type:: Article

Producing DFT/MM enzyme reaction trajectories from SCC-DFTB/MM driving forces to probe the underlying electronics of a glycosyltransferase reaction.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 20, p. 1789, doi. 10.1002/jcc.24820

By:

Rogers, Ian L.;
Naidoo, Kevin J.

Publication type:

Article

Excited-state minima and emission energies of retinal chromophore analogues: Performance of CASSCF and CC2 methods as compared with CASPT2.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 20, p. 1799, doi. 10.1002/jcc.24821

By:

Szefczyk, Borys;
Grabarek, Dawid;
Walczak, Elżbieta;
Andruniów, Tadeusz

Publication type:

Article

A quantitative analysis of light-driven charge transfer processes using voronoi partitioning of time dependent DFT-derived electron densities.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 20, p. 1811, doi. 10.1002/jcc.24822

By:

Rombouts, Jeroen A.;
Ehlers, Andreas W.;
Lammertsma, Koop

Publication type:

Article

Works matching IS 01928651 AND DT 2017 AND VI 38 AND IP 20

[Cu<sub>6</sub>(NGuaS)<sub>6</sub>]<sup>2+</sup> and its oxidized and reduced derivatives: Confining electrons on a torus.

Cover Image, Volume 38, Issue 20.

Four faces of the interaction between ions and aromatic rings.

An alternative to the 'Star Path' enhancement of the ADMA linear scaling method for protein modeling.

Exploring possible reaction pathways for the o-atom transfer reactions to unsaturated substrates catalyzed by a [Ni-NO<sub>2</sub>] ↔ [Ni-NO] redox couple using DFT methods.

On the applicability of density functional theory to manganese-based complexes with catalytic activity toward water oxidation.

Issue Information.

Producing DFT/MM enzyme reaction trajectories from SCC-DFTB/MM driving forces to probe the underlying electronics of a glycosyltransferase reaction.

Excited-state minima and emission energies of retinal chromophore analogues: Performance of CASSCF and CC2 methods as compared with CASPT2.

A quantitative analysis of light-driven charge transfer processes using voronoi partitioning of time dependent DFT-derived electron densities.