Works matching IS 01928651 AND DT 2020 AND VI 41 AND IP 26

Results: 9

Cover Image, Volume 41, Issue 26.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 26, p. C2, doi. 10.1002/jcc.26410

By:

Raucci, Umberto;
Perrella, Fulvio;
Donati, Greta;
Zoppi, Maria;
Petrone, Alessio;
Rega, Nadia

Publication type:

Article

Toward prediction of the precatalyst activation mechanism through the cross‐coupling reactions: Reduction of Pd(II) to Pd(0) in precatalyst of the type Pd‐PEPPSI.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 26, p. 2296, doi. 10.1002/jcc.26393

By:

Ahmadvand, Zeinab;
Bayat, Mehdi;
Zolfigol, Mohammad Ali

Publication type:

Article

Multi‐scale simulation reveals that an amino acid substitution increases photosensitizing reaction inputs in Rhodopsins.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 26, p. 2278, doi. 10.1002/jcc.26392

By:

Hernández‐Rodríguez, Erix W.;
Escorcia, Andrés M.;
Kamp, Marc W.;
Montero‐Alejo, Ana L.;
Caballero, Julio

Publication type:

Article

On the strength of hydrogen bonding within water clusters on the coordination limit.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 26, p. 2266, doi. 10.1002/jcc.26391

By:

Castor‐Villegas, Víctor Manuel;
Guevara‐Vela, José Manuel;
Vallejo Narváez, Wilmer E.;
Martín Pendás, Ángel;
Rocha‐Rinza, Tomás;
Fernández‐Alarcón, Alberto

Publication type:

Article

Polarizable continuum models provide an effective electrostatic embedding model for fragment‐based chemical shift prediction in challenging systems.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 26, p. 2251, doi. 10.1002/jcc.26388

By:

Unzueta, Pablo A.;
Beran, Gregory J. O.

Publication type:

Article

Energy landscape study of water splitting and H<sub>2</sub> evolution at a ruthenium(II) pincer complex.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 26, p. 2240, doi. 10.1002/jcc.26385

By:

Yoshida, Yuichiro;
Yokoi, Hayato;
Sato, Hirofumi

Publication type:

Article

Ab‐initio molecular dynamics and hybrid explicit‐implicit solvation model for aqueous and nonaqueous solvents: GFP chromophore in water and methanol solution as case study.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 26, p. 2228, doi. 10.1002/jcc.26384

By:

Raucci, Umberto;
Perrella, Fulvio;
Donati, Greta;
Zoppi, Maria;
Petrone, Alessio;
Rega, Nadia

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2020, v. 41, n. 26, p. 2223, doi. 10.1002/jcc.25976
Publication type:: Article

Cover Image.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 26, p. C1, doi. 10.1002/jcc.25975

By:

Ahmadvand, Zeinab;
Bayat, Mehdi;
Zolfigol, Mohammad Ali

Publication type:

Article