Metadynamics for automatic sampling of quantum property manifolds: exploration of molecular biradicality landscapes-Reference-Cited by-同舟云学术

Metadynamics for automatic sampling of quantum property manifolds: exploration of molecular biradicality landscapes

Published:2019 Issue:44 Volume:21 Page:24716-24722
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Lindner Joachim O.¹²³⁴⁵,Röhr Merle I. S.¹²³⁴^ORCID

Affiliation:

1. Center for Nanosystems Chemistry (CNC)

2. Julius-Maximilians-Universität Würzburg

3. 97074 Würzburg

4. Germany

5. Institut für Physikalische und Theoretische Chemie

Abstract

We present a general extension of the metadynamics allowing for an automatic sampling of quantum property manifolds (ASQPM) giving rise to functional landscapes. We illustrate our method on the example of biradical character in molecular systems.

Funder

Deutsche Forschungsgemeinschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP05182A

Reference43 articles.

1. Transition Dipole Moments of the Qy Band in Photosynthetic Pigments

2. Fukui function: Spin‐density and chemical reactivity

3. Where Is the Spin? Understanding Electronic Structure and g-Tensors for Ruthenium Complexes with Redox-Active Quinonoid Ligands

4. Modulating the oxygen reduction activity of heteroatom-doped carbon catalysts via the triple effect: charge, spin density and ligand effect

5. Zur Quantentheorie der Molekeln

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