Works matching IS 01928651 AND DT 2020 AND VI 41 AND IP 14

Results: 10

Aspartate: An interesting model for analyzing dipole‐ion and ion pair interactions through its oppositely charged amine and acid groups.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 14, p. 1402, doi. 10.1002/jcc.26184

By:

Hernández, Belén;
Pflüger, Fernando;
Ghomi, Mahmoud

Publication type:

Article

Iodine substituted phosphorus corrole complexes as possible photosensitizers in photodynamic therapy: Insights from theory.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 14, p. 1395, doi. 10.1002/jcc.26183

By:

Alberto, Marta Erminia;
De Simone, Bruna Clara;
Liuzzi, Simona;
Marino, Tiziana;
Russo, Nino;
Toscano, Marirosa

Publication type:

Article

Computational screening of transition metal/p‐block hybrid electrocatalysts for CO2 reduction.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 14, p. 1384, doi. 10.1002/jcc.26182

By:

Ananthaneni, Sahithi;
Rankin, Rees B.

Publication type:

Article

Excitation energies expressed as orbital energies of Kohn–Sham density functional theory with long‐range corrected functionals.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 14, p. 1368, doi. 10.1002/jcc.26181

By:

Hirao, Kimihiko;
Chan, Bun;
Song, Jong‐Won;
Bhattarai, Kamala;
Tewary, Subrata

Publication type:

Article

Extension of the fast multipole method for the rectangular cells with an anisotropic partition tree structure.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 14, p. 1353, doi. 10.1002/jcc.26180

By:

Andoh, Yoshimichi;
Yoshii, Noriyuki;
Okazaki, Susumu

Publication type:

Article

Molecular dynamics analysis of Mg2+‐dependent cleavage of a pistol ribozyme reveals a fail‐safe secondary ion for catalysis.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 14, p. 1345, doi. 10.1002/jcc.26179

By:

Joseph, Newlyn N.;
Roy, Raktim N.;
Steitz, Thomas A.

Publication type:

Article

Origin of pressure‐induced insulator‐to‐metal transition in the van der Waals compound FePS3 from first‐principles calculations.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 14, p. 1337, doi. 10.1002/jcc.26178

By:

Evarestov, Robert A.;
Kuzmin, Alexei

Publication type:

Article

Interplay between two spin states determines the hydroxylation catalyzed by P450 monooxygenase from Trichoderma brevicompactum.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 14, p. 1330, doi. 10.1002/jcc.26177

By:

Hussain, Razak;
Yadav, Rolly;
Ahmed, Mushtaq;
Khan, Tabreiz A.;
Kumar, Devesh;
Akhter, Yusuf

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2020, v. 41, n. 14, p. 1325, doi. 10.1002/jcc.25928
Publication type:: Article

Cover Image, Volume 41, Issue 14.

Published in:: Journal of Computational Chemistry, 2020, v. 41, n. 14, p. C1, doi. 10.1002/jcc.25927
Publication type:: Article

Works matching IS 01928651 AND DT 2020 AND VI 41 AND IP 14

Aspartate: An interesting model for analyzing dipole‐ion and ion pair interactions through its oppositely charged amine and acid groups.

Iodine substituted phosphorus corrole complexes as possible photosensitizers in photodynamic therapy: Insights from theory.

Computational screening of transition metal/p‐block hybrid electrocatalysts for CO<sub>2</sub> reduction.

Excitation energies expressed as orbital energies of Kohn–Sham density functional theory with long‐range corrected functionals.

Extension of the fast multipole method for the rectangular cells with an anisotropic partition tree structure.

Molecular dynamics analysis of Mg<sup>2+</sup>‐dependent cleavage of a pistol ribozyme reveals a fail‐safe secondary ion for catalysis.

Origin of pressure‐induced insulator‐to‐metal transition in the van der Waals compound FePS<sub>3</sub> from first‐principles calculations.

Interplay between two spin states determines the hydroxylation catalyzed by P<sub>450</sub> monooxygenase from Trichoderma brevicompactum.

Issue Information.

Cover Image, Volume 41, Issue 14.